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@chemistry/mol3dview

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Crystal Structure Viewer

github.com/vreshch/mol3dview

vreshch/mol3dview

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export default { "_id" : 1000004, "wRref" : "0.1372", "wRobs" : "0.1320", "Robs" : "0.0469", "Rall" : "0.0499", "calcformula" : "C29 H30 Cu I P2", "formula" : "", "chemname" : "", "commonname" : "", "wavelength" : "0.71070", "radType" : "MoKα", "sgHall" : "-P 1", "sg" : "P -1", "diffrtemp" : "293(2)", "z" : "2", "vol" : "1364.9(11)", "gamma" : "95.560(5)", "beta" : "96.291(5)", "alpha" : "103.442(5)", "c" : "12.259(5)", "b" : "11.729(5)", "a" : "9.899(5)", "loops" : [{ "columns" :["_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_occupancy"], "data" : [ [ "Cu", "Cu", "0.45979(5)", "0.36869(4)", "0.37830(4)", "0.03768(18)", "1" ], [ "I", "I", "0.59748(3)", "0.401507(19)", "0.59219(2)", "0.03931(16)", "1" ], [ "P1", "P", "0.25033(11)", "0.26261(8)", "0.34169(9)", "0.0350(3)", "1" ], [ "P2", "P", "0.61789(11)", "0.31869(8)", "0.26291(9)", "0.0346(3)", "1" ], [ "C1", "C", "0.1306(5)", "0.3224(4)", "0.4381(4)", "0.0457(10)", "1" ], [ "H1A", "H", "0.1436", "0.4080", "0.4537", "0.055", "1" ], [ "H1B", "H", "0.0375", "0.2950", "0.4014", "0.055", "1" ], [ "C2", "C", "0.1502(7)", "0.2857(5)", "0.5496(4)", "0.0614(14)", "1" ], [ "H2A", "H", "0.2461", "0.2773", "0.5673", "0.074", "1" ], [ "H2B", "H", "0.0979", "0.2088", "0.5396", "0.074", "1" ], [ "C3", "C", "0.8932(5)", "0.6277(4)", "0.3485(4)", "0.0522(12)", "1" ], [ "H3A", "H", "0.9249", "0.6726", "0.2969", "0.063", "1" ], [ "H3B", "H", "0.9700", "0.5917", "0.3758", "0.063", "1" ], [ "C4", "C", "0.7807(6)", "0.5293(4)", "0.2824(6)", "0.0672(16)", "1" ], [ "H4A", "H", "0.6924", "0.5552", "0.2957", "0.081", "1" ], [ "H4B", "H", "0.7865", "0.5185", "0.2022", "0.081", "1" ], [ "C5", "C", "0.7856(4)", "0.4111(3)", "0.3112(4)", "0.0408(9)", "1" ], [ "H5A", "H", "0.8083", "0.4230", "0.3924", "0.049", "1" ], [ "H5B", "H", "0.8561", "0.3711", "0.2749", "0.049", "1" ], [ "C111", "C", "0.2344(5)", "0.1059(3)", "0.3378(4)", "0.0403(10)", "1" ], [ "C112", "C", "0.3504(5)", "0.0526(4)", "0.3598(5)", "0.0513(12)", "1" ], [ "H112", "H", "0.4363", "0.0973", "0.3755", "0.062", "1" ], [ "C113", "C", "0.3393(6)", "-0.0674(5)", "0.3587(5)", "0.0640(15)", "1" ], [ "H113", "H", "0.4170", "-0.1030", "0.3732", "0.077", "1" ], [ "C114", "C", "0.2122(6)", "-0.1313(4)", "0.3358(4)", "0.0579(14)", "1" ], [ "H114", "H", "0.2039", "-0.2115", "0.3338", "0.069", "1" ], [ "C115", "C", "0.0973(6)", "-0.0799(4)", "0.3160(4)", "0.0544(13)", "1" ], [ "H115", "H", "0.0117", "-0.1247", "0.3025", "0.065", "1" ], [ "C116", "C", "0.1074(5)", "0.0384(4)", "0.3160(4)", "0.0496(11)", "1" ], [ "H116", "H", "0.0287", "0.0728", "0.3012", "0.060", "1" ], [ "C121", "C", "0.1605(5)", "0.2642(4)", "0.2020(4)", "0.0423(10)", "1" ], [ "C122", "C", "0.1443(7)", "0.1686(5)", "0.1068(5)", "0.0648(15)", "1" ], [ "H122", "H", "0.1749", "0.0979", "0.1144", "0.078", "1" ], [ "C123", "C", "0.0836(8)", "0.1762(7)", "0.0011(5)", "0.082(2)", "1" ], [ "H123", "H", "0.0713", "0.1106", "-0.0603", "0.098", "1" ], [ "C124", "C", "0.0422(7)", "0.2812(7)", "-0.0119(5)", "0.082(2)", "1" ], [ "H124", "H", "0.0032", "0.2874", "-0.0825", "0.099", "1" ], [ "C125", "C", "0.0587(7)", "0.3784(7)", "0.0811(5)", "0.0761(17)", "1" ], [ "H125", "H", "0.0301", "0.4494", "0.0723", "0.091", "1" ], [ "C126", "C", "0.1175(5)", "0.3702(5)", "0.1866(4)", "0.0540(12)", "1" ], [ "H126", "H", "0.1284", "0.4359", "0.2478", "0.065", "1" ], [ "C211", "C", "0.6606(5)", "0.1694(4)", "0.2559(4)", "0.0406(10)", "1" ], [ "C212", "C", "0.7280(5)", "0.1443(4)", "0.3525(4)", "0.0461(10)", "1" ], [ "H212", "H", "0.7583", "0.2051", "0.4168", "0.055", "1" ], [ "C213", "C", "0.7501(5)", "0.0290(4)", "0.3529(5)", "0.0538(12)", "1" ], [ "H213", "H", "0.7948", "0.0128", "0.4173", "0.065", "1" ], [ "C214", "C", "0.7053(6)", "-0.0615(4)", "0.2573(5)", "0.0621(14)", "1" ], [ "H214", "H", "0.7214", "-0.1382", "0.2580", "0.074", "1" ], [ "C215", "C", "0.6366(7)", "-0.0402(4)", "0.1600(6)", "0.0749(18)", "1" ], [ "H215", "H", "0.6073", "-0.1014", "0.0958", "0.090", "1" ], [ "C216", "C", "0.6131(6)", "0.0747(4)", "0.1613(5)", "0.0613(14)", "1" ], [ "H216", "H", "0.5644", "0.0896", "0.0979", "0.074", "1" ], [ "C221", "C", "0.5787(5)", "0.3204(3)", "0.1136(3)", "0.0387(10)", "1" ], [ "C222", "C", "0.4558(5)", "0.3528(4)", "0.0746(4)", "0.0456(11)", "1" ], [ "H222", "H", "0.3917", "0.3706", "0.1240", "0.055", "1" ], [ "C223", "C", "0.4258(6)", "0.3593(4)", "-0.0379(4)", "0.0577(13)", "1" ], [ "H223", "H", "0.3415", "0.3799", "-0.0628", "0.069", "1" ], [ "C224", "C", "0.5184(7)", "0.3357(5)", "-0.1103(4)", "0.0662(16)", "1" ], [ "H224", "H", "0.4990", "0.3405", "-0.1850", "0.079", "1" ], [ "C225", "C", "0.6427(7)", "0.3044(5)", "-0.0719(5)", "0.0688(16)", "1" ], [ "H225", "H", "0.7070", "0.2891", "-0.1216", "0.083", "1" ], [ "C226", "C", "0.6743(6)", "0.2950(5)", "0.0378(4)", "0.0573(13)", "1" ], [ "H226", "H", "0.7579", "0.2721", "0.0612", "0.069", "1" ] ] }] };