#------------------------------------------------------------------------------ #$Date: 2022-09-28 16:08:17 +0100 (Wed, 28 Sep 2022) $ #$Revision: 278247 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/07/2000701.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000701 loop_ _publ_author_name 'Vojt\H-thiopyran benzene solvate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1497 _journal_page_last 1499 _journal_paper_doi 10.1107/S0108270192002117 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C29 H22 O1 S1,0.25(C6 H6)' _chemical_formula_sum 'C30.5 H23.5 O S' _chemical_formula_weight 439.57 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.08(2) _cell_angle_beta 69.42(2) _cell_angle_gamma 67.69(2) _cell_formula_units_Z 2 _cell_length_a 10.622(3) _cell_length_b 11.448(2) _cell_length_c 12.343(3) _cell_volume 1249.3(6) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54184 _exptl_absorpt_coefficient_mu 1.249 _exptl_crystal_density_diffrn 1.161 _exptl_crystal_F_000 461 _cod_data_source_file li9092.cif _cod_data_source_block li9092a _cod_original_formula_sum 'C30.5 H23.5 O1 S1' _cod_database_code 2000701 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C2 .1229(4) .3488(3) -.2390(3) .065(2) C3 .2696(4) .3112(3) -.2826(3) .070(2) C4 .3610(4) .3658(3) -.3650(3) .065(2) C5 .2615(4) .4928(3) -.3797(3) .065(2) C6 .1149(4) .5489(3) -.3450(3) .063(2) C21 .0468(4) .2876(3) -.1562(3) .071(2) C22 .0661(6) .2802(4) -.0509(4) .093(2) C23 -.0005(7) .2192(5) .0245(4) .119(3) C24 -.0838(7) .1667(6) -.0011(6) .130(3) C25 -.1077(5) .1746(4) -.1061(6) .117(3) C26 -.0406(4) .2363(4) -.1828(4) .087(2) C61 .0319(4) .6756(3) -.3649(3) .064(2) C62 .0700(4) .7774(4) -.3500(3) .071(2) C63 -.0015(5) .8939(4) -.3739(4) .087(2) C64 -.1147(5) .9104(4) -.4111(4) .095(2) C65 -.1550(5) .8107(4) -.4244(4) .093(2) C66 -.0827(4) .6947(4) -.4011(3) .078(2) C411 .4638(4) .2627(3) -.4870(3) .065(2) C412 .4683(4) .2898(4) -.5944(3) .082(2) C413 .5641(5) .1953(4) -.7032(4) .102(3) C414 .6583(5) .0702(4) -.7079(4) .092(2) C415 .6548(4) .0416(4) -.6027(4) .084(2) C416 .5593(4) .1360(4) -.4934(4) .077(2) C421 .4527(4) .4022(3) -.3046(3) .068(2) C422 .3781(5) .4809(4) -.1878(4) .093(2) C423 .4549(6) .5207(5) -.1334(5) .109(2) C424 .6052(5) .4818(4) -.1941(4) .096(3) C425 .6805(5) .4023(4) -.3094(4) .088(3) C426 .6051(4) .3617(4) -.3648(3) .072(2) S1 -.00370(10) .47470(10) -.27570(10) .0740(10) O1 -.1251(3) .5698(3) -.1619(2) .098(2) C7 .3511(14) .119(2) .1114(17) 1.67(3) C8 .4164(14) .158(2) .0122(16) .73(4) C9 .5396(14) .065(2) -.0906(17) .78(3) C10 .5975(14) -.067(2) -.0943(16) .50(2) C11 .5321(14) -.107(2) .0049(17) .269(18) C12 .4089(14) -.014(2) .1078(17) .57(4) H3 .327(4) .235(4) -.255(3) ? H5 .320(4) .539(3) -.415(3) ? H22 .124(5) .318(4) -.032(4) ? H23 .0150(7) .2133(6) .1061(4) ? H24 -.140(5) .122(5) .063(4) ? H25 -.1762(5) .1342(4) -.1265(6) ? H26 -.050(4) .241(3) -.255(3) ? H62 .139(4) .771(3) -.321(3) ? H63 .038(5) .948(4) -.365(3) ? H64 -.1711(5) 1.0014(4) -.4294(4) ? H65 -.2431(5) .8233(4) -.4533(4) ? H66 -.109(3) .626(3) -.411(3) ? H412 .3954(4) .3866(4) -.5935(3) ? H413 .5656(5) .2194(4) -.7857(4) ? H414 .7331(5) -.0032(4) -.7934(4) ? H415 .719(4) -.050(4) -.607(3) ? H416 .559(4) .117(4) -.417(3) ? H422 .280(4) .508(3) -.144(3) ? H423 .401(5) .580(5) -.057(5) ? H424 .6643(5) .5137(4) -.1516(4) ? H425 .784(5) .372(4) -.356(4) ? H426 .6663(4) .2980(3) -.4557(3) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S1 C2 1.785(4) S1 O1 1.469(2) C2 C3 1.325(6) C3 C4 1.506(6) C4 C411 1.530(4) C5 C6 1.317(5) C21 C22 1.391(7) C22 C23 1.380(8) C24 C25 1.411(11) C61 C62 1.386(7) C62 C63 1.384(6) C64 C65 1.376(8) C411 C412 1.382(6) C412 C413 1.380(5) C414 C415 1.364(7) C421 C422 1.378(5) C422 C423 1.388(9) C424 C425 1.366(6) S1 C6 1.802(4) C2 C21 1.480(6) C4 C5 1.512(5) C4 C421 1.559(7) C6 C61 1.483(5) C21 C26 1.379(7) C23 C24 1.343(12) C25 C26 1.397(8) C61 C66 1.389(7) C63 C64 1.388(8) C65 C66 1.378(6) C411 C416 1.393(5) C413 C414 1.382(6) C415 C416 1.383(5) C421 C426 1.378(5) C423 C424 1.363(7) C425 C426 1.388(8)