@ccp-nc/crystvis-js
Version:
A Three.js based crystallographic visualisation tool
1,332 lines (1,263 loc) • 72.9 kB
JavaScript
'use strict';
// Convenience file to store the test input files as variables
var exampleFiles = {};
exampleFiles['si8.xyz'] = `8
Lattice="5.44 0.0 0.0 0.0 5.44 0.0 0.0 0.0 5.44" Properties=species:S:1:pos:R:3:spin:R:1 Time=0.0
Si 0.00000000 0.00000000 0.00000000 1.0
Si 1.36000000 1.36000000 1.36000000 0.0
Si 2.72000000 2.72000000 0.00000000 0.0
Si 4.08000000 4.08000000 1.36000000 0.0
Si 2.72000000 0.00000000 2.72000000 0.0
Si 4.08000000 1.36000000 4.08000000 0.0
Si 0.00000000 2.72000000 2.72000000 0.0
Si 1.36000000 4.08000000 4.08000000 0.0`;
exampleFiles['H2O.xyz'] = `6
Lattice="10.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 10.0" Properties=species:S:1:pos:R:3 pbc="T T T"
O 0.00000000 0.00000000 0.11926200
H 0.00000000 0.76323900 -0.47704700
H 0.00000000 -0.76323900 -0.47704700
O 5.00000000 0.00000000 0.11926200
H 5.00000000 0.76323900 9.522953
H 5.00000000 9.236761 9.522953`;
exampleFiles['org.cif'] = `#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/19/1501936.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1501936
loop_
_publ_author_name
'Stewart, Craig'
'McDonald, Robert'
'West, F. G.'
_publ_section_title
;
Expedient route to the tigliane-daphnane skeleton via oxonium ylide
[1,2]-shift.
;
_journal_issue 4
_journal_name_full 'Organic letters'
_journal_page_first 720
_journal_page_last 723
_journal_paper_doi 10.1021/ol102953s
_journal_volume 13
_journal_year 2011
_chemical_formula_moiety 'C21 H26 O4'
_chemical_formula_sum 'C21 H26 O4'
_chemical_formula_weight 342.42
_chemical_name_systematic
;
?
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 79.9846(4)
_cell_angle_beta 82.2194(4)
_cell_angle_gamma 77.7988(4)
_cell_formula_units_Z 2
_cell_length_a 8.2302(3)
_cell_length_b 8.2837(3)
_cell_length_c 13.1837(4)
_cell_measurement_reflns_used 7347
_cell_measurement_temperature 173(2)
_cell_measurement_theta_max 27.48
_cell_measurement_theta_min 2.54
_cell_volume 860.57(5)
_computing_cell_refinement 'Bruker SAINT'
_computing_data_collection 'Bruker APEX2'
_computing_data_reduction 'Bruker SAINT'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution 'SHELXD (Schneider & Sheldrick, 2002)'
_diffrn_ambient_temperature 173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0099
_diffrn_reflns_av_sigmaI/netI 0.0146
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 7543
_diffrn_reflns_theta_full 27.48
_diffrn_reflns_theta_max 27.48
_diffrn_reflns_theta_min 1.58
_exptl_absorpt_coefficient_mu 0.090
_exptl_absorpt_correction_T_max 0.9723
_exptl_absorpt_correction_T_min 0.9471
_exptl_absorpt_correction_type integration
_exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.321
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prism
_exptl_crystal_F_000 368
_exptl_crystal_size_max 0.61
_exptl_crystal_size_mid 0.35
_exptl_crystal_size_min 0.31
_refine_diff_density_max 0.347
_refine_diff_density_min -0.262
_refine_diff_density_rms 0.054
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.029
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 227
_refine_ls_number_reflns 3894
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.029
_refine_ls_R_factor_all 0.0447
_refine_ls_R_factor_gt 0.0418
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+0.2631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1105
_refine_ls_wR_factor_ref 0.1138
_reflns_number_gt 3564
_reflns_number_total 3894
_reflns_threshold_expression I>2\s(I)
_cod_data_source_file ol102953s_si_002.cif
_cod_data_source_block 16
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana
;
_cod_database_code 1501936
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.43325(9) 0.00289(10) 0.22205(6) 0.02475(18) Uani 1 1 d .
O2 O 0.25690(11) 0.06668(12) 0.48190(6) 0.0318(2) Uani 1 1 d .
H2O H 0.1572 0.0969 0.4682 0.048 Uiso 1 1 calc R
O3 O 0.03180(9) 0.07400(10) 0.35068(6) 0.02243(18) Uani 1 1 d .
O4 O -0.05742(9) 0.12277(10) 0.18848(6) 0.02204(18) Uani 1 1 d .
C1 C 0.23130(16) 0.31699(15) 0.05350(9) 0.0292(3) Uani 1 1 d .
H1A H 0.1668 0.2801 0.0066 0.035 Uiso 1 1 calc R
H1B H 0.1966 0.4394 0.0512 0.035 Uiso 1 1 calc R
C2 C 0.41826(17) 0.26953(18) 0.02240(10) 0.0362(3) Uani 1 1 d .
H2A H 0.4570 0.3551 -0.0324 0.043 Uiso 1 1 calc R
H2B H 0.4466 0.1600 -0.0026 0.043 Uiso 1 1 calc R
C3 C 0.49496(16) 0.26142(18) 0.12251(10) 0.0346(3) Uani 1 1 d .
H3A H 0.5020 0.3746 0.1340 0.041 Uiso 1 1 calc R
H3B H 0.6086 0.1915 0.1204 0.041 Uiso 1 1 calc R
C4 C 0.37765(13) 0.18364(14) 0.20769(9) 0.0236(2) Uani 1 1 d .
C5 C 0.37169(15) 0.22671(15) 0.31723(9) 0.0278(2) Uani 1 1 d .
H5A H 0.2716 0.3123 0.3326 0.033 Uiso 1 1 calc R
H5B H 0.4728 0.2685 0.3250 0.033 Uiso 1 1 calc R
C6 C 0.36401(14) 0.05939(14) 0.38863(9) 0.0249(2) Uani 1 1 d .
H6 H 0.4795 0.0130 0.4087 0.030 Uiso 1 1 calc R
C7 C 0.33164(13) -0.05107(13) 0.31315(8) 0.0221(2) Uani 1 1 d .
H7 H 0.3766 -0.1709 0.3390 0.026 Uiso 1 1 calc R
C8 C 0.14955(13) -0.03284(13) 0.28705(8) 0.0200(2) Uani 1 1 d .
C9 C 0.09823(15) -0.20349(14) 0.30165(9) 0.0274(2) Uani 1 1 d .
H9A H 0.1342 -0.2692 0.3677 0.033 Uiso 1 1 calc R
H9B H -0.0251 -0.1870 0.3061 0.033 Uiso 1 1 calc R
C10 C 0.17450(18) -0.30157(15) 0.21329(10) 0.0335(3) Uani 1 1 d .
H10A H 0.2980 -0.3217 0.2093 0.040 Uiso 1 1 calc R
H10B H 0.1393 -0.4111 0.2257 0.040 Uiso 1 1 calc R
C11 C 0.11557(18) -0.20110(15) 0.11223(10) 0.0320(3) Uani 1 1 d .
H11A H -0.0079 -0.1821 0.1166 0.038 Uiso 1 1 calc R
H11B H 0.1615 -0.2652 0.0546 0.038 Uiso 1 1 calc R
C12 C 0.17208(14) -0.03337(14) 0.09030(8) 0.0243(2) Uani 1 1 d .
H12A H 0.2952 -0.0536 0.0750 0.029 Uiso 1 1 calc R
H12B H 0.1235 0.0326 0.0277 0.029 Uiso 1 1 calc R
C13 C 0.12298(12) 0.06918(12) 0.17872(8) 0.0190(2) Uani 1 1 d .
C14 C 0.20338(13) 0.22587(13) 0.16509(8) 0.0210(2) Uani 1 1 d .
H14 H 0.1286 0.3076 0.2067 0.025 Uiso 1 1 calc R
C15 C -0.11096(13) 0.13931(14) 0.29369(8) 0.0222(2) Uani 1 1 d .
H15 H -0.1989 0.0710 0.3197 0.027 Uiso 1 1 calc R
C16 C -0.17827(13) 0.31719(14) 0.31250(9) 0.0246(2) Uani 1 1 d .
C17 C -0.21011(15) 0.44865(15) 0.23268(10) 0.0285(2) Uani 1 1 d .
H17 H -0.1901 0.4287 0.1628 0.034 Uiso 1 1 calc R
C18 C -0.27164(16) 0.61039(16) 0.25492(11) 0.0356(3) Uani 1 1 d .
H18 H -0.2950 0.7001 0.2001 0.043 Uiso 1 1 calc R
C19 C -0.29871(16) 0.64062(17) 0.35582(12) 0.0402(3) Uani 1 1 d .
H19 H -0.3359 0.7515 0.3706 0.048 Uiso 1 1 calc R
C20 C -0.2715(2) 0.5084(2) 0.43574(13) 0.0532(4) Uani 1 1 d .
H20 H -0.2928 0.5283 0.5056 0.064 Uiso 1 1 calc R
C21 C -0.2133(2) 0.34710(19) 0.41411(11) 0.0450(4) Uani 1 1 d .
H21 H -0.1973 0.2566 0.4692 0.054 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0204(4) 0.0269(4) 0.0259(4) -0.0057(3) -0.0017(3) -0.0012(3)
O2 0.0315(4) 0.0438(5) 0.0215(4) -0.0075(4) -0.0049(3) -0.0067(4)
O3 0.0201(4) 0.0270(4) 0.0189(4) -0.0043(3) -0.0034(3) 0.0000(3)
O4 0.0195(4) 0.0265(4) 0.0204(4) -0.0038(3) -0.0048(3) -0.0031(3)
C1 0.0362(6) 0.0255(5) 0.0262(6) 0.0017(4) -0.0051(5) -0.0101(5)
C2 0.0391(7) 0.0386(7) 0.0290(6) 0.0001(5) 0.0050(5) -0.0127(5)
C3 0.0282(6) 0.0416(7) 0.0349(6) -0.0006(5) 0.0006(5) -0.0155(5)
C4 0.0217(5) 0.0248(5) 0.0253(5) -0.0034(4) -0.0030(4) -0.0068(4)
C5 0.0307(6) 0.0285(6) 0.0277(6) -0.0061(4) -0.0078(4) -0.0092(4)
C6 0.0234(5) 0.0292(6) 0.0230(5) -0.0055(4) -0.0074(4) -0.0028(4)
C7 0.0214(5) 0.0223(5) 0.0218(5) -0.0028(4) -0.0056(4) -0.0008(4)
C8 0.0213(5) 0.0196(5) 0.0191(5) -0.0029(4) -0.0035(4) -0.0031(4)
C9 0.0341(6) 0.0219(5) 0.0272(6) 0.0021(4) -0.0083(5) -0.0093(4)
C10 0.0480(7) 0.0194(5) 0.0349(6) -0.0034(5) -0.0132(5) -0.0058(5)
C11 0.0472(7) 0.0235(6) 0.0294(6) -0.0073(4) -0.0117(5) -0.0083(5)
C12 0.0299(5) 0.0235(5) 0.0205(5) -0.0059(4) -0.0041(4) -0.0040(4)
C13 0.0188(5) 0.0189(5) 0.0196(5) -0.0026(4) -0.0039(4) -0.0027(4)
C14 0.0219(5) 0.0200(5) 0.0217(5) -0.0024(4) -0.0034(4) -0.0051(4)
C15 0.0188(5) 0.0261(5) 0.0212(5) -0.0015(4) -0.0033(4) -0.0038(4)
C16 0.0187(5) 0.0278(5) 0.0268(5) -0.0059(4) -0.0028(4) -0.0020(4)
C17 0.0250(5) 0.0286(6) 0.0312(6) -0.0035(5) -0.0044(4) -0.0032(4)
C18 0.0289(6) 0.0276(6) 0.0484(8) -0.0032(5) -0.0076(5) -0.0008(5)
C19 0.0284(6) 0.0338(7) 0.0599(9) -0.0201(6) -0.0106(6) 0.0049(5)
C20 0.0639(10) 0.0522(9) 0.0397(8) -0.0233(7) -0.0113(7) 0.0147(8)
C21 0.0585(9) 0.0408(8) 0.0282(7) -0.0085(6) -0.0068(6) 0.0113(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C7 O1 C4 102.79(8)
C15 O3 C8 106.30(7)
C15 O4 C13 107.90(7)
C2 C1 C14 105.14(9)
C1 C2 C3 103.37(10)
C2 C3 C4 105.12(10)
O1 C4 C3 108.63(9)
O1 C4 C5 103.13(9)
C3 C4 C5 117.53(10)
O1 C4 C14 108.27(8)
C3 C4 C14 105.59(9)
C5 C4 C14 113.35(9)
C4 C5 C6 103.88(9)
O2 C6 C5 116.61(10)
O2 C6 C7 117.45(10)
C5 C6 C7 102.19(9)
O1 C7 C6 100.99(9)
O1 C7 C8 109.50(8)
C6 C7 C8 118.01(9)
O3 C8 C9 108.90(9)
O3 C8 C13 99.92(8)
C9 C8 C13 113.17(9)
O3 C8 C7 111.63(8)
C9 C8 C7 111.12(9)
C13 C8 C7 111.61(8)
C10 C9 C8 112.28(10)
C11 C10 C9 108.77(10)
C10 C11 C12 110.83(10)
C13 C12 C11 114.11(9)
O4 C13 C12 108.21(8)
O4 C13 C8 100.85(8)
C12 C13 C8 114.25(8)
O4 C13 C14 108.43(8)
C12 C13 C14 114.66(9)
C8 C13 C14 109.39(8)
C1 C14 C13 116.60(9)
C1 C14 C4 105.76(9)
C13 C14 C4 111.64(8)
O4 C15 O3 107.05(8)
O4 C15 C16 114.21(9)
O3 C15 C16 108.24(8)
C17 C16 C21 119.43(11)
C17 C16 C15 122.58(10)
C21 C16 C15 117.97(11)
C16 C17 C18 119.94(12)
C19 C18 C17 120.39(12)
C18 C19 C20 119.60(13)
C19 C20 C21 120.19(14)
C16 C21 C20 120.35(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C7 1.4286(13)
O1 C4 1.4568(13)
O2 C6 1.4152(14)
O3 C15 1.4376(12)
O3 C8 1.4498(12)
O4 C15 1.4184(13)
O4 C13 1.4518(12)
C1 C2 1.5232(18)
C1 C14 1.5436(15)
C2 C3 1.5236(19)
C3 C4 1.5252(16)
C4 C5 1.5387(15)
C4 C14 1.5597(14)
C5 C6 1.5422(16)
C6 C7 1.5459(15)
C7 C8 1.5534(14)
C8 C9 1.5328(15)
C8 C13 1.5454(14)
C9 C10 1.5254(17)
C10 C11 1.5237(17)
C11 C12 1.5256(16)
C12 C13 1.5217(14)
C13 C14 1.5507(14)
C15 C16 1.5115(15)
C16 C17 1.3847(16)
C16 C21 1.3854(17)
C17 C18 1.3954(17)
C18 C19 1.376(2)
C19 C20 1.385(2)
C20 C21 1.386(2)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H2O O3 0.84 2.03 2.6856(11) 134.4
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C14 C1 C2 C3 -36.03(12)
C1 C2 C3 C4 38.59(13)
C7 O1 C4 C3 171.08(9)
C7 O1 C4 C5 45.66(10)
C7 O1 C4 C14 -74.71(10)
C2 C3 C4 O1 90.00(11)
C2 C3 C4 C5 -153.50(11)
C2 C3 C4 C14 -25.95(13)
O1 C4 C5 C6 -19.76(11)
C3 C4 C5 C6 -139.21(10)
C14 C4 C5 C6 97.07(10)
C4 C5 C6 O2 -140.12(9)
C4 C5 C6 C7 -10.64(11)
C4 O1 C7 C6 -52.55(9)
C4 O1 C7 C8 72.65(10)
O2 C6 C7 O1 167.08(9)
C5 C6 C7 O1 38.13(10)
O2 C6 C7 C8 47.83(13)
C5 C6 C7 C8 -81.11(11)
C15 O3 C8 C9 -81.23(10)
C15 O3 C8 C13 37.59(9)
C15 O3 C8 C7 155.72(8)
O1 C7 C8 O3 -122.30(9)
C6 C7 C8 O3 -7.63(13)
O1 C7 C8 C9 115.92(10)
C6 C7 C8 C9 -129.40(10)
O1 C7 C8 C13 -11.42(12)
C6 C7 C8 C13 103.25(11)
O3 C8 C9 C10 160.32(9)
C13 C8 C9 C10 50.17(12)
C7 C8 C9 C10 -76.32(11)
C8 C9 C10 C11 -59.99(13)
C9 C10 C11 C12 60.93(14)
C10 C11 C12 C13 -53.49(14)
C15 O4 C13 C12 150.64(9)
C15 O4 C13 C8 30.42(9)
C15 O4 C13 C14 -84.43(9)
C11 C12 C13 O4 -68.27(11)
C11 C12 C13 C8 43.17(13)
C11 C12 C13 C14 170.58(9)
O3 C8 C13 O4 -40.93(9)
C9 C8 C13 O4 74.70(10)
C7 C8 C13 O4 -159.07(8)
O3 C8 C13 C12 -156.73(8)
C9 C8 C13 C12 -41.11(12)
C7 C8 C13 C12 85.12(11)
O3 C8 C13 C14 73.20(9)
C9 C8 C13 C14 -171.18(9)
C7 C8 C13 C14 -44.95(11)
C2 C1 C14 C13 -104.72(11)
C2 C1 C14 C4 20.01(12)
O4 C13 C14 C1 -86.70(11)
C12 C13 C14 C1 34.33(13)
C8 C13 C14 C1 164.18(9)
O4 C13 C14 C4 151.61(8)
C12 C13 C14 C4 -87.37(11)
C8 C13 C14 C4 42.48(11)
O1 C4 C14 C1 -112.58(9)
C3 C4 C14 C1 3.62(12)
C5 C4 C14 C1 133.64(10)
O1 C4 C14 C13 15.19(11)
C3 C4 C14 C13 131.38(10)
C5 C4 C14 C13 -98.59(10)
C13 O4 C15 O3 -7.90(10)
C13 O4 C15 C16 111.90(9)
C8 O3 C15 O4 -20.10(10)
C8 O3 C15 C16 -143.65(9)
O4 C15 C16 C17 9.96(15)
O3 C15 C16 C17 129.09(11)
O4 C15 C16 C21 -171.89(11)
O3 C15 C16 C21 -52.76(14)
C21 C16 C17 C18 2.13(19)
C15 C16 C17 C18 -179.75(10)
C16 C17 C18 C19 0.94(19)
C17 C18 C19 C20 -2.8(2)
C18 C19 C20 C21 1.6(3)
C17 C16 C21 C20 -3.3(2)
C15 C16 C21 C20 178.47(14)
C19 C20 C21 C16 1.5(3)
`
exampleFiles['example_single.cif'] = `#########################################################################
# #
# THIS IS AN EXAMPLE OF A CIF REPORTING A SINGLE #
# STRUCTURE AND INCLUDING USER-DEFINABLE TEXT #
# SECTIONS #
# #
#########################################################################
data_global
loop_
_publ_body_element
_publ_body_title
_publ_body_contents
section .
;
?
;
section
;
Introduction
;
;\
INTRODUCTION TEXT HERE
;
section Experimental
;
?
;
subsection 'Synthesis and crystallization'
;
TEXT HERE
;
subsection Refinement
;
TEXT HERE
;
section 'Results and discussion'
;
TEXT HERE
;
#=============================================================
_audit_creation_date 'June 17, 2013'
_audit_creation_method 'from SHELXL-97'
_audit_update_record
;
;
#===================================================================
# 1. SUBMISSION DETAILS
_publ_contact_author_name 'NAME'
_publ_contact_author_address
;
ADDRESS
;
_publ_contact_author_phone ?
_publ_contact_author_fax ?
_publ_contact_author_email ?
_publ_requested_journal 'Acta Crystallographica C'
_publ_requested_category FA
_publ_requested_coeditor_name ?
_publ_contact_letter
;
;
#=====================================================================
# 2. PROCESSING SUMMARY (IUCr Office Use Only)
_journal_date_recd_electronic ?
_journal_date_to_coeditor ?
_journal_date_from_coeditor ?
_journal_date_accepted ?
_journal_date_printers_first ?
_journal_date_printers_final ?
_journal_date_proofs_out ?
_journal_date_proofs_in ?
_journal_coeditor_name ?
_journal_coeditor_code ?
_journal_paper_doi ?
_journal_paper_category FA
_journal_coeditor_notes ?
_journal_techeditor_code ?
_iucr_compatibility_tag ACTA95
_journal_techeditor_notes ?
_journal_coden_ASTM ACSCGG
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year ?
_journal_volume ?
_journal_issue ?
_journal_page_first ?
_journal_page_last ?
_journal_suppl_publ_number ?
_journal_suppl_publ_pages ?
#=====================================================================
# 3. TITLE AND AUTHOR LIST
_publ_section_title
;
TITLE
;
loop_
_publ_author_name
_publ_author_address
_publ_author_email
_publ_author_footnote
'NAME'
;
ADDRESS
;
? ?
#======================================================================
# 4. TEXT
_publ_section_synopsis
;
TEXT HERE
;
_publ_section_keywords
;
TEXT HERE
;
_publ_section_abstract
;
TEXT HERE
;
_publ_section_references
;
REFERENCES HERE
;
_publ_section_figure_captions
;
FIGURE CAPTIONS HERE
;
_publ_section_table_legends
;
TABLE CAPTIONS HERE
;
_publ_section_acknowledgements
;
ACKNOWLEDGEMENTS HERE
;
#=====================================================================
data_I
#=====================================================================
# 5. Chemical Data
_chemical_name_systematic
;\
(6<i>R</i>*,11<i>R</i>*)-5-Acetyl-11-ethyl-6,11-dihydro-5<i>H</i>-\
dibenzo[<i>b</i>,<i>e</i>]azepine-6-carboxylic acid
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C19 H19 N O3'
_chemical_formula_sum 'C19 H19 N O3'
_chemical_formula_weight 309.35
_chemical_compound_source 'synthesised by authors, see text'
_chemical_formula_iupac 'C19 H19 N O3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C' 0.0033 0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H' 'H' 0.0000 0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N' 'N' 0.0061 0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O' 'O' 0.0106 0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_space_group_name_Hall 'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_cell_length_a 8.8053(3)
_cell_length_b 10.9821(4)
_cell_length_c 9.0080(6)
_cell_angle_alpha 90.00
_cell_angle_beta 118.510(3)
_cell_angle_gamma 90.00
_cell_volume 765.45(6)
_cell_formula_units_Z 2
_cell_measurement_temperature 120(2)
_cell_measurement_reflns_used 1853
_cell_measurement_theta_min 3.20
_cell_measurement_theta_max 27.50
_exptl_crystal_description rod
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.26
_exptl_crystal_size_mid 0.14
_exptl_crystal_size_min 0.10
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.342
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 328
_exptl_absorpt_coefficient_mu 0.091
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_correction_T_min 0.977
_exptl_absorpt_correction_T_max 0.991
_exptl_special_details
?
_diffrn_ambient_temperature 120(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_source 'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method '\f and \w'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 0
_diffrn_standards_decay_% 0
_diffrn_reflns_number 13276
_diffrn_reflns_av_R_equivalents 0.0486
_diffrn_reflns_av_sigmaI/netI 0.0321
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_theta_min 3.71
_diffrn_reflns_theta_max 27.50
_diffrn_reflns_theta_full 27.50
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_reflns_number_total 1851
_reflns_number_gt 1638
_reflns_threshold_expression I>2\s(I)
_computing_data_collection 'COLLECT (Nonius, 1998)'
_computing_cell_refinement
'DIRAX/LSQ (Duisenberg <i>et al.</i>, 2000)'
_computing_data_reduction
'EVALCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_structure_solution 'SIR2004 (Burla et al., 2005)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics 'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
#=========================================================================
# 8. Refinement Data
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.1657P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_chemical_absolute_configuration unk
_refine_ls_number_reflns 1851
_refine_ls_number_parameters 210
_refine_ls_number_restraints 1
_refine_ls_R_factor_all 0.0455
_refine_ls_R_factor_gt 0.0360
_refine_ls_wR_factor_ref 0.0807
_refine_ls_wR_factor_gt 0.0772
_refine_ls_goodness_of_fit_ref 1.146
_refine_ls_restrained_S_all 1.146
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.209
_refine_diff_density_min -0.240
#=========================================================================
# 9. Atomic Coordinates and Displacement Parameters
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6424(3) 0.5942(2) 0.7939(3) 0.0186(5) Uani 1 1 d . . .
H1 H 0.6599 0.6154 0.9031 0.022 Uiso 1 1 calc R . .
C2 C 0.7828(3) 0.5595(2) 0.7731(3) 0.0211(5) Uani 1 1 d . . .
H2 H 0.8953 0.5589 0.8678 0.025 Uiso 1 1 calc R . .
C3 C 0.7604(3) 0.5255(2) 0.6149(3) 0.0202(5) Uani 1 1 d . . .
H3 H 0.8563 0.4993 0.6019 0.024 Uiso 1 1 calc R . .
C4 C 0.5955(3) 0.5306(2) 0.4757(3) 0.0166(5) Uani 1 1 d . . .
H4 H 0.5780 0.5079 0.3669 0.020 Uiso 1 1 calc R . .
C4a C 0.4576(3) 0.5687(2) 0.4973(3) 0.0142(5) Uani 1 1 d . . .
N5 N 0.2883(2) 0.58197(17) 0.3533(2) 0.0132(4) Uani 1 1 d . . .
C6 C 0.1469(3) 0.4966(2) 0.3244(3) 0.0128(4) Uani 1 1 d . . .
H6 H 0.0389 0.5461 0.2831 0.015 Uiso 1 1 calc R . .
C6a C 0.1714(3) 0.4295(2) 0.4842(3) 0.0145(5) Uani 1 1 d . . .
C7 C 0.1243(3) 0.3077(2) 0.4737(3) 0.0174(5) Uani 1 1 d . . .
H7 H 0.0884 0.2652 0.3704 0.021 Uiso 1 1 calc R . .
C8 C 0.1286(3) 0.2465(2) 0.6107(3) 0.0189(5) Uani 1 1 d . . .
H8 H 0.0977 0.1628 0.6008 0.023 Uiso 1 1 calc R . .
C9 C 0.1780(3) 0.3073(2) 0.7616(3) 0.0188(5) Uani 1 1 d . . .
H9 H 0.1759 0.2670 0.8540 0.023 Uiso 1 1 calc R . .
C10 C 0.2305(3) 0.4277(2) 0.7762(3) 0.0185(5) Uani 1 1 d . . .
H10 H 0.2674 0.4685 0.8808 0.022 Uiso 1 1 calc R . .
C10a C 0.2307(3) 0.4909(2) 0.6412(3) 0.0151(5) Uani 1 1 d . . .
C11 C 0.3097(3) 0.6185(2) 0.6677(3) 0.0150(5) Uani 1 1 d . . .
H11 H 0.2307 0.6694 0.5686 0.018 Uiso 1 1 calc R . .
C11a C 0.4763(3) 0.5982(2) 0.6566(3) 0.0145(5) Uani 1 1 d . . .
C51 C 0.2534(3) 0.6720(2) 0.2388(3) 0.0142(5) Uani 1 1 d . . .
O51 O 0.10670(19) 0.68043(16) 0.11339(19) 0.0180(4) Uani 1 1 d . . .
C52 C 0.3950(3) 0.7609(2) 0.2675(3) 0.0189(5) Uani 1 1 d . . .
H52A H 0.4784 0.7219 0.2397 0.028 Uiso 1 1 calc R . .
H52B H 0.4537 0.7862 0.3862 0.028 Uiso 1 1 calc R . .
H52C H 0.3452 0.8324 0.1952 0.028 Uiso 1 1 calc R . .
C61 C 0.1208(3) 0.4093(2) 0.1806(3) 0.0145(5) Uani 1 1 d . . .
O61 O -0.0387(2) 0.36474(17) 0.10291(19) 0.0186(4) Uani 1 1 d . . .
H61 H -0.0487 0.3107 0.0297 0.028 Uiso 1 1 d R . .
O62 O 0.2327(2) 0.38608(17) 0.1438(2) 0.0224(4) Uani 1 1 d . . .
C111 C 0.3325(3) 0.6837(2) 0.8280(3) 0.0202(5) Uani 1 1 d . . .
H11A H 0.2247 0.6761 0.8362 0.024 Uiso 1 1 calc R . .
H11B H 0.4266 0.6440 0.9284 0.024 Uiso 1 1 calc R . .
C112 C 0.3752(3) 0.8181(2) 0.8272(3) 0.0229(5) Uani 1 1 d . . .
H12A H 0.4821 0.8260 0.8195 0.034 Uiso 1 1 calc R . .
H12B H 0.3905 0.8565 0.9317 0.034 Uiso 1 1 calc R . .
H12C H 0.2804 0.8583 0.7300 0.034 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0214(12) 0.0168(12) 0.0133(11) -0.0003(10) 0.0048(10) -0.0021(10)
C2 0.0163(12) 0.0170(13) 0.0222(13) 0.0035(10) 0.0027(10) -0.0025(9)
C3 0.0158(11) 0.0198(13) 0.0252(13) 0.0052(10) 0.0101(11) 0.0018(10)
C4 0.0191(11) 0.0145(12) 0.0168(11) 0.0012(9) 0.0091(10) -0.0002(9)
C4a 0.0138(11) 0.0128(12) 0.0136(11) 0.0021(9) 0.0045(10) -0.0010(8)
N5 0.0120(9) 0.0137(10) 0.0117(9) 0.0010(8) 0.0038(8) -0.0010(7)
C6 0.0117(10) 0.0148(11) 0.0113(10) -0.0002(9) 0.0049(9) -0.0006(8)
C6a 0.0133(11) 0.0176(12) 0.0136(11) 0.0004(9) 0.0071(9) 0.0010(9)
C7 0.0156(11) 0.0201(12) 0.0151(11) -0.0019(9) 0.0061(9) -0.0004(9)
C8 0.0177(12) 0.0162(12) 0.0217(12) 0.0009(10) 0.0085(10) -0.0028(10)
C9 0.0173(12) 0.0222(13) 0.0183(12) 0.0054(10) 0.0097(10) 0.0008(10)
C10 0.0172(12) 0.0242(13) 0.0135(11) -0.0006(10) 0.0069(10) 0.0020(10)
C10a 0.0125(10) 0.0167(11) 0.0162(11) 0.0002(9) 0.0068(9) 0.0006(9)
C11 0.0152(11) 0.0167(12) 0.0135(11) -0.0015(9) 0.0073(9) -0.0009(9)
C11a 0.0184(12) 0.0098(10) 0.0156(11) 0.0006(9) 0.0083(10) -0.0010(9)
C51 0.0168(11) 0.0142(11) 0.0121(11) -0.0020(9) 0.0074(9) 0.0004(9)
O51 0.0161(8) 0.0186(9) 0.0150(8) 0.0025(7) 0.0040(7) 0.0005(7)
C52 0.0207(12) 0.0162(12) 0.0194(12) 0.0029(10) 0.0092(10) -0.0010(10)
C61 0.0176(11) 0.0127(11) 0.0117(10) 0.0022(9) 0.0058(9) 0.0001(9)
O61 0.0176(8) 0.0213(9) 0.0150(8) -0.0065(7) 0.0062(7) -0.0045(7)
O62 0.0221(9) 0.0252(10) 0.0241(9) -0.0062(8) 0.0144(8) -0.0024(7)
C111 0.0243(12) 0.0195(13) 0.0176(12) -0.0036(11) 0.0106(10) -0.0018(11)
C112 0.0265(13) 0.0208(13) 0.0248(13) -0.0065(10) 0.0151(11) -0.0031(10)
#=========================================================================
# 10. Molecular Geometry
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.388(4) . ?
C1 C11a 1.395(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C4a 1.383(3) . ?
C4 H4 0.9500 . ?
C4a C11a 1.402(3) . ?
C4a N5 1.442(3) . ?
N5 C51 1.354(3) . ?
N5 C6 1.479(3) . ?
C6 C6a 1.538(3) . ?
C6 C61 1.538(3) . ?
C6 H6 1.0000 . ?
C6a C7 1.390(3) . ?
C6a C10a 1.423(3) . ?
C7 C8 1.390(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C10a 1.401(3) . ?
C10 H10 0.9500 . ?
C10a C11 1.532(3) . ?
C11 C11a 1.533(3) . ?
C11 C111 1.536(3) . ?
C11 H11 1.0000 . ?
C51 O51 1.249(3) . ?
C51 C52 1.506(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 O62 1.207(3) . ?
C61 O61 1.328(3) . ?
O61 H61 0.8602 . ?
C111 C112 1.523(4) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 H12A 0.9800 . ?
C112 H12B 0.9800 . ?
C112 H12C 0.9800 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C11a 120.9(2) . . ?
C2 C1 H1 119.5 . . ?
C11a C1 H1 119.5 . . ?
C1 C2 C3 120.7(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 119.1(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C4a C4 C3 119.6(2) . . ?
C4a C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C4a C11a 122.1(2) . . ?
C4 C4a N5 120.27(19) . . ?
C11a C4a N5 117.61(19) . . ?
C51 N5 C4a 121.36(18) . . ?
C51 N5 C6 117.57(18) . . ?
C4a N5 C6 121.06(17) . . ?
N5 C6 C6a 114.16(18) . . ?
N5 C6 C61 108.54(17) . . ?
C6a C6 C61 112.80(19) . . ?
N5 C6 H6 107.0 . . ?
C6a C6 H6 107.0 . . ?
C61 C6 H6 107.0 . . ?
C7 C6a C10a 118.7(2) . . ?
C7 C6a C6 119.6(2) . . ?
C10a C6a C6 121.6(2) . . ?
C8 C7 C6a 121.6(2) . . ?
C8 C7 H7 119.2 . . ?
C6a C7 H7 119.2 . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.2(2) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C10a 122.0(2) . . ?
C9 C10 H10 119.0 . . ?
C10a C10 H10 119.0 . . ?
C10 C10a C6a 118.4(2) . . ?
C10 C10a C11 120.5(2) . . ?
C6a C10a C11 120.8(2) . . ?
C10a C11 C11a 103.51(18) . . ?
C10a C11 C111 114.78(19) . . ?
C11a C11 C111 115.41(19) . . ?
C10a C11 H11 107.6 . . ?
C11a C11 H11 107.6 . . ?
C111 C11 H11 107.6 . . ?
C1 C11a C4a 117.4(2) . . ?
C1 C11a C11 125.3(2) . . ?
C4a C11a C11 116.87(19) . . ?
O51 C51 N5 120.3(2) . . ?
O51 C51 C52 121.4(2) . . ?
N5 C51 C52 118.30(19) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O62 C61 O61 125.0(2) . . ?
O62 C61 C6 123.3(2) . . ?
O61 C61 C6 111.64(18) . . ?
C61 O61 H61 110.7 . . ?
C112 C111 C11 111.7(2) . . ?
C112 C111 H11A 109.3 . . ?
C11 C111 H11A 109.3 . . ?
C112 C111 H11B 109.3 . . ?
C11 C111 H11B 109.3 . . ?
H11A C111 H11B 108.0 . . ?
C111 C112 H12A 109.5 . . ?
C111 C112 H12B 109.5 . . ?
H12A C112 H12B 109.5 . . ?
C111 C112 H12C 109.5 . . ?
H12A C112 H12C 109.5 . . ?
H12B C112 H12C 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11a C1 C2 C3 -1.3(4) . . . . ?
C1 C2 C3 C4 2.1(4) . . . . ?
C2 C3 C4 C4a -0.1(4) . . . . ?
C3 C4 C4a C11a -2.7(4) . . . . ?
C3 C4 C4a N5 176.0(2) . . . . ?
C4 C4a N5 C51 -70.0(3) . . . . ?
C11a C4a N5 C51 108.7(2) . . . . ?
C4 C4a N5 C6 109.3(2) . . . . ?
C11a C4a N5 C6 -72.0(3) . . . . ?
C51 N5 C6 C6a -158.55(19) . . . . ?
C4a N5 C6 C6a 22.1(3) . . . . ?
C51 N5 C6 C61 74.7(2) . . . . ?
C4a N5 C6 C61 -104.7(2) . . . . ?
N5 C6 C6a C7 -141.2(2) . . . . ?
C61 C6 C6a C7 -16.7(3) . . . . ?
N5 C6 C6a C10a 42.9(3) . . . . ?
C61 C6 C6a C10a 167.43(19) . . . . ?
C10a C6a C7 C8 2.2(3) . . . . ?
C6 C6a C7 C8 -173.8(2) . . . . ?
C6a C7 C8 C9 1.0(4) . . . . ?
C7 C8 C9 C10 -3.0(3) . . . . ?
C8 C9 C10 C10a 1.8(3) . . . . ?
C9 C10 C10a C6a 1.4(3) . . . . ?
C9 C10 C10a C11 -172.7(2) . . . . ?
C7 C6a C10a C10 -3.4(3) . . . . ?
C6 C6a C10a C10 172.6(2) . . . . ?
C7 C6a C10a C11 170.7(2) . . . . ?
C6 C6a C10a C11 -13.4(3) . . . . ?
C10 C10a C11 C11a 108.4(2) . . . . ?
C6a C10a C11 C11a -65.6(3) . . . . ?
C10 C10a C11 C111 -18.3(3) . . . . ?
C6a C10a C11 C111 167.7(2) . . . . ?
C2 C1 C11a C4a -1.4(3) . . . . ?
C2 C1 C11a C11 171.5(2) . . . . ?
C4 C4a C11a C1 3.4(3) . . . . ?
N5 C4a C11a C1 -175.3(2) . . . . ?
C4 C4a C11a C11 -170.1(2) . . . . ?
N5 C4a C11a C11 11.2(3) . . . . ?
C10a C11 C11a C1 -103.1(3) . . . . ?
C111 C11 C11a C1 23.1(4) . . . . ?
C10a C11 C11a C4a 69.8(2) . . . . ?
C111 C11 C11a C4a -163.9(2) . . . . ?
C4a N5 C51 O51 178.7(2) . . . . ?
C6 N5 C51 O51 -0.7(3) . . . . ?
C4a N5 C51 C52 -1.5(3) . . . . ?
C6 N5 C51 C52 179.1(2) . . . . ?
N5 C6 C61 O62 24.4(3) . . . . ?
C6a C6 C61 O62 -103.1(3) . . . . ?
N5 C6 C61 O61 -155.01(18) . . . . ?
C6a C6 C61 O61 77.5(2) . . . . ?
C10a C11 C111 C112 -168.0(2) . . . . ?
C11a C11 C111 C112 71.7(3) . . . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
# Hydrogen bonding scheme
# ======== ======= ======
#
# D H A D-H H...A D...A D-H...A symm publ
# - - - --- ----- ----- ------- ---- ----
O61 H61 O51 0.86 1.83 2.672(2) 167 2_545 no
C2 H2 O51 0.95 2.49 3.309(3) 144 1_656 no
C112 H12A O62 0.98 2.46 3.418(4) 165 2_656 no
#======================================================================
_iucr_refine_instructions_details
;
TITL CM45F8
CELL 0.71073 8.8053 10.9821 9.0080 90.000 118.510 90.000
ZERR 2.00 0.0003 0.0004 0.0006 0.000 0.003 0.000
LATT -1
SYMM - X, 1/2 + Y, - Z
SFAC C H N O
UNIT 38 38 2 6
MERG 4
OMIT -2.00 55.00
FMAP 2
PLAN 20
SIZE 0.10 0.14 0.26
ACTA
BOND $H
CONF
HTAB
OMIT 1 1 0
OMIT -1 1 1
LIST 4
L.S. 8
TEMP -153.00
WGHT 0.035100 0.165700
FVAR 1.39751
C1 1 0.642443 0.594154 0.793875 11.00000 0.02140 0.01683 =
0.01327 -0.00034 0.00478 -0.00213
AFIX 43
H1 2 0.659873 0.615425 0.903129 11.00000 -1.20000
AFIX 0
C2 1 0.782781 0.559463 0.773119 11.00000 0.01629 0.01699 =
0.02217 0.00353 0.00273 -0.00253
AFIX 43
H2 2 0.895282 0.558863 0.867841 11.00000 -1.20000
AFIX 0
C3 1 0.760432 0.525515 0.614880 11.00000 0.01584 0.01980 =
0.02524 0.00519 0.01015 0.00176
AFIX 43
H3 2 0.856262 0.499287 0.601936 11.00000 -1.20000
AFIX 0
C4 1 0.595473 0.530554 0.475729 11.00000 0.01912 0.01446 =
0.01678 0.00125 0.00906 -0.00022
AFIX 43
H4 2 0.577979 0.507917 0.366895 11.00000 -1.20000
AFIX 0
C4a 1 0.457563 0.568724 0.497261 11.00000 0.01382 0.01282 =
0.01356 0.00214 0.00450 -0.00103
N5 3 0.288314 0.581975 0.353266 11.00000 0.01198 0.01373 =
0.01166 0.00100 0.00383 -0.00105
C6 1 0.146917 0.496600 0.324411 11.00000 0.01169 0.01480 =
0.01126 -0.00015 0.00490 -0.00064
AFIX 13
H6 2 0.038938 0.546079 0.283111 11.00000 -1.20000
AFIX 0
C6a 1 0.171355 0.429513 0.484153 11.00000 0.01329 0.01757 =
0.01355 0.00044 0.00709 0.00104
C7 1 0.124326 0.307677 0.473724 11.00000 0.01560 0.02008 =
0.01506 -0.00192 0.00609 -0.00038
AFIX 43
H7 2 0.088369 0.265234 0.370398 11.00000 -1.20000
AFIX 0
C8 1 0.128614 0.246451 0.610695 11.00000 0.01770 0.01619 =
0.02174 0.00087 0.00851 -0.00276
AFIX 43
H8 2 0.097654 0.162826 0.600826 11.00000 -1.20000
AFIX 0
C9 1 0.178015 0.307296 0.761647 11.00000 0.01733 0.02220 =
0.01834 0.00538 0.00971 0.00082
AFIX 43
H9 2 0.175933 0.267006 0.853983 11.00000 -1.20000
AFIX 0
C10 1 0.230502 0.427676 0.776204 11.00000 0.01718 0.02418 =
0.01352 -0.00059 0.00685 0.00203
AFIX 43
H10 2 0.267411 0.468531 0.880811 11.00000 -1.20000
AFIX 0
C10a 1 0.230749 0.490913 0.641243 11.00000 0.01246 0.01667 =
0.01623 0.00016 0.00684 0.00056
C11 1 0.309683 0.618540 0.667747 11.00000 0.01523 0.01672 =
0.01353 -0.00154 0.00732 -0.00093
AFIX 13
H11 2 0.230748 0.669420 0.568637 11.00000 -1.20000
AFIX 0
C11a 1 0.476255 0.598216 0.656614 11.00000 0.01843 0.00976 =
0.01565 0.00055 0.00829 -0.00105
C51 1 0.253368 0.672019 0.238787 11.00000 0.01680 0.01421 =
0.01210 -0.00198 0.00743 0.00042
O51 4 0.106700 0.680430 0.113386 11.00000 0.01608 0.01859 =
0.01499 0.00249 0.00402 0.00048
C52 1 0.395047 0.760869 0.267480 11.00000 0.02070 0.01620 =
0.01940 0.00286 0.00916 -0.00096
AFIX 137
H52A 2 0.478434 0.721879 0.239710 11.00000 -1.50000
H52B 2 0.453745 0.786182 0.386198 11.00000 -1.50000
H52C 2 0.345169 0.832372 0.195207 11.00000 -1.50000
AFIX 0
C61 1 0.120819 0.409307 0.180594 11.00000 0.01761 0.01275 =
0.01168 0.00224 0.00579 0.00012
O61 4 -0.038667 0.364738 0.102914 11.00000 0.01765 0.02128 =
0.01495 -0.00650 0.00617 -0.00452
AFIX 3
H61 2 -0.048669 0.310674 0.029683 11.00000 -1.50000
AFIX 0
O62 4 0.232707 0.386081 0.143759 11.00000 0.02212 0.02519 =
0.02409 -0.00624 0.01436 -0.00241
C111 1 0.332488 0.683745 0.827992 11.00000 0.02428 0.01948 =
0.01756 -0.00357 0.01064 -0.00184
AFIX 23
H11A 2 0.224713 0.676059 0.836195 11.00000 -1.20000
H11B 2 0.426599 0.644010 0.928445 11.00000 -1.20000
AFIX 0
C112 1 0.375182 0.818096 0.827218 11.00000 0.02653 0.02084 =
0.02483 -0.00653 0.01506 -0.00313
AFIX 137
H12A 2 0.482058 0.825982 0.819501 11.00000 -1.50000
H12B 2 0.390518 0.856476 0.931702 11.00000 -1.50000
H12C 2 0.280435 0.858256 0.729953 11.00000 -1.50000
HKLF 4
REM CM45F8
REM R1 = 0.0360 for 1638 Fo > 4sig(Fo) and 0.0455 for all 1851 data
REM 210 parameters refined using 1 restraints
END
WGHT 0.0351 0.1657
REM Highest difference peak 0.209, deepest hole -0.240, 1-sigma level 0.047
Q1 1 0.1374 0.4513 0.2451 11.00000 0.05 0.21
Q2 1 0.5006 0.7306 0.7023 11.00000 0.05 0.18
Q3 1 0.2063 0.4551 0.5588 11.00000 0.05 0.18
Q4 1 0.2180 0.5354 0.3391 11.00000 0.05 0.17
Q5 1 0.6831 0.6851 0.9667 11.00000 0.05 0.17
Q6 1 0.0732 0.0693 0.6018 11.00000 0.05 0.17
Q7 1 0.6020 0.8659 0.3678 11.00000 0.05 0.17
Q8 1 0.5105 0.9084 0.2589 11.00000 0.05 0.16
Q9 1 0.5204 0.7451 0.5750 11.00000 0.05 0.16
Q10 1 0.4683 0.5985 0.5722 11.00000 0.05 0.16
Q11 1 0.6412 0.7835 0.4017 11.00000 0.05 0.15
Q12 1 0.1569 0.5382 0.0448 11.00000 0.05 0.15
Q13 1 0.4688 0.7959 0.5012 11.00000 0.05 0.15
Q14 1 0.7544 0.4002 0.4802 11.00000 0.05 0.15
Q15 1 0.5796 0.8187 0.5697 11.00000 0.05 0.15
Q16 1 0.3044 0.2205 0.6197 11.00000 0.05 0.15
Q17 1 0.1886 0.2243 1.0318 11.00000 0.05 0.15
Q18 1 0.2287 0.7530 0.4991 11.00000 0.05 0.14
Q19 1 0.8512 0.4325 0.9053 11.00000 0.05 0.14
Q20 1 0.5138 0.7749 0.3766 11.00000 0.05 0.14
;
# start Validation Reply Form
_vrf_PUBL005_GLOBAL
;
PROBLEM: _publ_contact_author_email, _publ_contact_author_fax and
RESPONSE: Example CIF
;
# end Validation Reply Form
#======================================================================
# END of CIF
#======================================================================
`
exampleFiles['ethanol.magres'] = `#$magres-abinitio-v1.0
# Generated by format.py. For format definition and code samples see http://www.ccpnc.ac.uk/pmwiki.php/CCPNC/Fileformat
[calculation]
calc_code CASTEP
calc_code_version 7.0
calc_comment
calc_kpoint_mp_grid 1 1 1
calc_code_hgversion 0d37235409d7+ magres-efg 2013-02-07
calc_cutoffenergy 4.0000000000000000E+01
calc_xcfunctional PBE
calc_kpoint_mp_offset 0.25000000 0.25000000 0.25000000
calc_code_platform linux_x86_64_ifort12
units calc_cutoffenergy Hartree
calc_name ethanol
[/calculation]
[atoms]
units lattice Angstrom
units atom Angstrom
lattice 6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0
symmetry P1
atom H H 1 2.129659 2.823711 2.349943
atom H H 2 3.182454 2.075799 3.559623
atom H H 3 3.86813 3.197626 2.370217
atom H H 4 1.869295 3.974874 4.564773
atom H H 5 2.561231 5.078941 3.371865
atom H H 6 4.060671 3.677653 5.297066
atom C C 1 2.996 2.996 2.996
atom C C 2 2.752085 4.164107 3.937396
atom O O 1 3.895314 4.458074 4.741964
[/atoms]
[magres]
units sus 10^-6.cm^3.mol^-1
units ms ppm
units efg au
units isc_fc 10^19.T^2.J^-1
units isc 10^19.T^2.J^-1
sus 1 0 0 0 1 0 0 0 1
ms H 1 30.2981796159 1.2051069281 3.67274492938 1.96313294552 27.5765250451 2.57545224195 4.21834131673 2.16271307552 30.9031525163
ms H 2 26.9742092612 -0.420221330647 0.603628166501 -0.387611330052 35.3313827464 -1.80447967738 -0.578564493964 -1.44841641969 28.4625610177
ms H 3 29.9943370458 0.804017870839 -3.41596793698 -0.538358436872 27.8109854077 -0.130246475692 -3.56604211569 -0.0418632950686 32.5029379989
ms H 4 32.2898154856 0.584330480731 -1.63639006642 0.778952021344 22.6711049351 1.80797334282 -0.0810936558433 2.01393309009 25.9791612443
ms H 5 25.946849893 -2.77588906551 3.75442739434 -1.77463107727 29.7225814726 -0.398037457666 3.04599241075 -1.46601607492 26.5018075671
ms H 6 28.6085193533 -2.06023026024 4.73450589133 -0.308253194156 32.9520121318 -6.48661920164 4.68678352951 -5.89383717672 34.3943957639
ms C 1 150.363398078 -10.1551572591 -0.228392095331 0.262621541636 160.896219614 23.0932964082 7.6058979745 15.6796898709 158.142036855
ms C 2 133.676840084 0.262423773157 30.3803502689 3.67357096609 87.087341646 13.766471363 33.4352726046 12.5980254544 108.80723859
ms O 1 246.617726076 4.67835886314 23.439961146 -25.5598430959 289.39716395 -21.152670085 18.297484257 -4.25541343242 268.070670505
efg_local H 1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
efg_local H 2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
efg_local H 3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
efg_local H 4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
efg_local H 5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
efg_local H 6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
efg_local C 1 -0.0250863245422 -0.0201770085446 -0.00412773044863 -0.0201770085446 0.019590013125 0.034603122236 -0.00412773044863 0.034603122236 0.00549631141718
efg_local C 2 0.18069118986 0.0616787382743 0.26613664065 0.0616787382743 -0.179575675203 0.11466220516 0.26613664065 0.11466220516 -0.00111551465673
efg_local O 1 0.118861288007 0.135560088603 1.49199510969 0.135560088603 0.0010287580134 -0.861525967236 1.49199510969 -0.861525967236 -0.11989004602
efg_nonlocal H 1 -0.248884029127 -0.15886792949 -0.510061683836 -0.15886792949 0.31790645627 -0.164617997629 -0.510061683836 -0.164617997629 -0.0690224271437
efg_nonlocal H 2 0.413666682454 0.14659469133 -0.101224264464 0.14659469133 -0.557394043688 0.377626548075 -0.101224264464 0.377626548075 0.143727361235
efg_nonlocal H 3 -0.240472505532 -0.1201678195 0.512637552144 -0.1201678195 0.352737517928 0.0258286832003 0.512637552144 0.0258286832003 -0.112265012396
efg_nonlocal H 4 -0.47263265592 -0.148232439756 0.491190116538 -0.148232439756 0.40383299567 0.0474885223735 0.491190116538 0.0474885223735 0.06879966025
efg_nonlocal H 5 0.345536759085 0.227490107486 -0.192663085782 0.227490107486 -0.428940178047 0.468128657615 -0.192663085782 0.468128657615 0.083403418962
efg_nonlocal H 6 0.682455309103 0.347422629338 -0.345110329811 0.347422629338 -0.57839260253 1.04274527009 -0.345110329811 1.04274527009 -0.104062706573
efg_nonlocal C 1 0.130515539747 -0.00113106162527 -0.0103315568603 -0.00113106162527 -0.0778325541782 -0.186058494954 -0.0103315568603 -0.186058494954 -0.0526829855687
efg_nonlocal C 2 -0.10120809182 -0.0606319177341 -0.25184927724 -0.0606319177341 0.10366108656 -0.201110715697 -0.25184927724 -0.201110715697 -0.00245299473989
efg_nonlocal O 1 -0.0499340762424 -0.0597999337628 -0.341995493801 -0.0597999337628 0.070460923598 0.0611629807928 -0.341995493801 0.0611629807928 -0.0205268473556
efg H 1 0.12793404309 0.0514298737569 0.20226839328 0.0514298737569 -0.133531745662 0.0414560149276 0.20226839328 0.0414560149276 0.00559770257191
efg H 2 -0.133979130361 -0.0609040781878 0.0374120243967 -0.0609040781878 0.157638296763 -0.184442244602 0.0374120243967 -0.184442244602 -0.0236591664019
efg H 3 0.12986839977 0.0652645621537 -0.201061065166 0.0652645621537 -0.128376570683 -0.0454082281587 -0.201061065166 -0.0454082281587 -0.00149182908676
efg H 4 0.125522205339 0.060319384091 -0.183473060621 0.060319384091 -0.129847323513 -0.040585650492 -0.183473060621 -0.040585650492 0.00432511817317
efg H 5 -0.126596501712 -0.0582754965986 0.0467662219879 -0.0582754965986 0.15405837804 -0.184288654121 0.0467662219879 -0.184288654121 -0.0274618763279
efg H 6 -0.190199778929 -0.0789692888392 0.0920151083512 -0.0789692888392 0.199082123801 -0.306948344129 0.0920151083512 -0.306948344129 -0.00888234487242
efg C 1 -0.0173552373 -0.0176045247437 -0.000136955319678 -0.0176045247437 0.0135099098682 0.0274798976768 -0.000136955319678 0.0274798976768 0.00384532743183
efg C 2 0.184546017444 0.0651728710368 0.269047132476 0.0651728710368 -0.18101177765 0.104663940666 0.269047132476 0.104663940666 -0.0035342397939
efg O 1 0.103201288239 0.138401445413 1.52917490275 0.138401445413 0.023733007643 -0.902715992177 1.52917490275 -0.902715992177 -0.126934295882
isc_fc C 1 H 1 35.9946358421 1.08660078313 4.35110864214 1.08660078175 30.2365892665 0.812257453852 4.35110864168 0.812257453841 33.2357617836
isc_fc C 1 H 2 31.1380312992 -1.21890555465 0.824294625004 -1.21890555432 37.2471446158 -4.19417641023 0.82429462563 -4.19417640926 33.6716733223
isc_fc C 1 H 3 37.3134614796 1.5695753567 -4.23203198436 1.56957535695 31.7651945551 -1.13050653797 -4.23203198415 -1.13050653608 34.3953843096
isc_fc C 1 H 4 1.171394881 -0.00245959281176 0.0888907042389 -0.00245959297273 1.4655854168 0.1064401538 0.0888907048839 0.106440153617 1.2444823826
isc_fc C 1 H 5 0.480278947603 0.00779303492979 -0.0370551454302 0.00779303431011 0.372884818496 0.142437254584 -0.0370551459683 0.142437254725 0.589135204716
isc_fc C 1 H 6 0.263119906174 0.00342470624062 -0.0207661093985 0.00342470637378 0.33742556529 0.0544173442504 -0.0207661083489 0.0544173453321 0.256170911424
isc_fc C 1 C 1 -2802.07279605 -0.191050131725 -0.152689735333 -0.191050131709 -2801.10464395 0.728294531712 -0.152689742695 0.728294528496 -2801.44000714
isc_fc C 1 C 2 31.8521200277 -1.73214565844 -1.45770280596 -1.73214565845 42.6480074009 9.04909872335 -1.45770280301 9.04909872098 39.1202320354
isc_fc C 1 O 1 2.81101504079 -0.0406937892024 0.356042705931 -0.0406938003965 2.09289123888 -0.0442360147 0.356042706141 -0.0442360168606 1.6706317224
isc_fc C 2 H 1 1.14414565227 -0.173500290471 -0.166894404479 -0.17350029037 1.20586181655 -0.0469014051319 -0.166894404049 -0.046901405484 0.99485526508
isc_fc C 2 H 2 -0.488019233922 0.12451758949 -0.0119954139149 0.124517589368 -0.483092341025 0.170094957926 -0.0119954137686 0.170094958286 -0.39073770577
isc_fc C 2 H 3 -0.765860440993 0.048712148947 0.12378979193 0.0487121484793 -0.509352319826 0.0759724695125 0.123789792317 0.0759724700755 -0.518874555715
isc_fc C 2 H 4 40.0379264054 1.553077095 -4.84993950481 1.55307709563 34.8065771989 -1.3555725686 -4.84993950378 -1.35557256943 38.4908234851
isc_fc C 2 H 5 34.9351080721 -1.05253139779 0.61218469604 -1.05253139791 42.2757584933 -4.6021