#------------------------------------------------------------------------------ #$Date: 2022-09-28 16:08:17 +0100 (Wed, 28 Sep 2022) $ #$Revision: 278247 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101085.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_2101085 loop_ _publ_author_name 'Marsh, R. E.' _publ_section_title ; On the crystal structures of two inclusion compounds of tris(5-acetyl-3-thienyl)methane ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 112 _journal_page_last 116 _journal_paper_doi 10.1107/S0108768193009152 _journal_volume 50 _journal_year 1994 _chemical_formula_sum 'C42 H40 O8 S6' _chemical_formula_weight 865 _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 98.42(5) _cell_angle_beta 106.43(5) _cell_angle_gamma 99.05(5) _cell_formula_units_Z 1 _cell_length_a 12.329(5) _cell_length_b 11.229(5) _cell_length_c 8.229(5) _cell_volume 1057.0(10) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _cod_data_source_file cr0456.cif _cod_data_source_block cr0456a _cod_original_cell_volume 1056.97 _cod_database_code 2101085 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 C(1) .3454(3) .3183(3) .4061(4) .0440(8) S(1) .35100(10) .33830(10) .90330(10) .0502(2) C(2) .3525(3) .2715(3) .7031(5) .0478(9) C(3) .3526(3) .3515(3) .5959(4) .0413(8) C(4) .3524(3) .4725(3) .6779(5) .0451(8) C(5) .3513(3) .4794(3) .8441(5) .0444(8) C(6) .3482(3) .5858(3) .9710(5) .0522(9) O(1) .3445(3) .5725(3) 1.1136(4) .0694(8) C(7) .3461(5) .7060(4) .9142(7) .0772(13) S(2) .48790(10) .04200(10) .24080(10) .0524(2) C(8) .3837(3) .1261(3) .2371(5) .0494(9) C(9) .4158(3) .2236(3) .3751(4) .0406(7) C(10) .5287(3) .2286(3) .4852(4) .0419(8) C(11) .5793(3) .1368(3) .4307(4) .0433(8) C(12) .6924(3) .1114(3) .5100(5) .0505(9) O(2) .7259(3) .0262(3) .4432(4) .0721(8) C(13) .7662(4) .1925(5) .6788(6) .0752(13) S(3) .02070(10) .28850(10) .0926(2) .0682(3) C(14) .1646(3) .3499(4) .1909(5) .0569(10) C(15) .2185(3) .2800(3) .2953(4) .0434(8) C(16) .1411(3) .1722(3) .2954(5) .0472(8) C(17) .0309(3) .1643(4) .1916(5) .0496(9) C(18) -.0745(3) .0681(4) .1534(5) .0578(10) O(3) -.1641(3) .0768(3) .0503(4) .0903(11) C(19) -.0688(4) -.0371(4) .2440(6) .0736(13) C(39) .0469(17) .369(3) .645(6) .192(14) C(40) -.0153(13) .4076(16) .5292(19) .094(5) O(7) -.1247(8) .4011(11) .4707(13) .137(4) O(8) .0413(9) .5136(13) .5027(19) .140(4) C(41) -.0262(18) .5672(17) .290(3) .137(6) C(42) -.045(2) .669(3) .385(3) .115(5) H(1) .3795 .3888 .3725 ? H(2) .3532 .1868 .6710 ? H(4) .3529 .5411 .6226 ? H(8) .3109 .1075 .1489 ? H(10) .5659 .2899 .5873 ? H(14) .2029 .4253 .1741 ? H(16) .1636 .1119 .3605 ? H(7A) .3442 .7666 1.0063 ? H(7B) .4134 .7304 .8828 ? H(7C) .2793 .6973 .8175 ? H(7D) .3471 .6962 .7981 ? H(7E) .4120 .7655 .9869 ? H(7F) .2778 .7324 .9216 ? H(13A) .8372 .1665 .7166 ? H(13B) .7810 .2752 .6644 ? H(13C) .7270 .1870 .7625 ? H(13D) .7263 .2527 .7124 ? H(13E) .8365 .2321 .6665 ? H(13F) .7825 .1440 .7646 ? H(19A) -.1426 -.0910 .2063 ? H(19B) -.0135 -.0802 .2179 ? H(19C) -.0468 -.0071 .3651 ? H(19D) .0074 -.0278 .3199 ? H(19E) -.0885 -.1118 .1611 ? H(19F) -.1217 -.0386 .3083 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(9) C(1) C(3) 113.1(3) C(15) C(1) C(3) 112.2(3) C(15) C(1) C(9) 111.0(3) C(5) S(1) C(2) 91.4(2) C(3) C(2) S(1) 112.6(3) C(2) C(3) C(1) 125.5(3) C(4) C(3) C(1) 123.0(3) C(4) C(3) C(2) 111.4(3) C(5) C(4) C(3) 113.5(3) C(4) C(5) S(1) 111.2(3) C(6) C(5) S(1) 119.5(3) C(6) C(5) C(4) 129.4(3) O(1) C(6) C(5) 121.1(4) C(7) C(6) C(5) 118.0(4) C(7) C(6) O(1) 121.0(4) C(11) S(2) C(8) 91.4(2) C(9) C(8) S(2) 113.4(3) C(8) C(9) C(1) 124.0(3) C(10) C(9) C(1) 125.0(3) C(10) C(9) C(8) 111.0(3) C(11) C(10) C(9) 113.9(4) C(10) C(11) S(2) 110.2(3) C(12) C(11) S(2) 118.5(3) C(12) C(11) C(10) 131.3(4) O(2) C(12) C(11) 120.8(4) C(13) C(12) C(11) 118.7(4) C(13) C(12) O(2) 120.5(4) C(17) S(3) C(14) 91.3(2) C(15) C(14) S(3) 113.3(3) C(14) C(15) C(1) 125.4(3) C(16) C(15) C(1) 123.8(3) C(16) C(15) C(14) 110.8(3) C(17) C(16) C(15) 114.2(3) C(16) C(17) S(3) 110.4(3) C(18) C(17) S(3) 118.7(3) C(18) C(17) C(16) 130.9(4) O(3) C(18) C(17) 120.6(4) C(19) C(18) C(17) 117.8(4) C(19) C(18) O(3) 121.5(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C(1) C(3) 1.516(5) C(1) C(9) 1.508(5) C(1) C(15) 1.519(5) S(1) C(2) 1.709(4) S(1) C(5) 1.720(4) C(2) C(3) 1.366(5) C(3) C(4) 1.412(5) C(4) C(5) 1.362(5) C(5) C(6) 1.459(5) C(6) O(1) 1.217(5) C(6) C(7) 1.495(6) S(2) C(8) 1.699(4) S(2) C(11) 1.734(4) C(8) C(9) 1.353(6) C(9) C(10) 1.419(5) C(10) C(11) 1.363(6) C(11) C(12) 1.455(6) C(12) O(2) 1.209(6) C(12) C(13) 1.491(7) S(3) C(14) 1.707(4) S(3) C(17) 1.716(4) C(14) C(15) 1.353(5) C(15) C(16) 1.408(5) C(16) C(17) 1.368(5) C(17) C(18) 1.461(6) C(18) O(3) 1.213(5) C(18) C(19) 1.500(7)