#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013297.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_2013297 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2003 _journal_volume 59 _journal_page_first o205 _journal_page_last o206 _publ_section_title ; Ribbon of hydrogen-bonded rings in the 1:2 complex of pyromellitic acid and dimethyl sulfoxide ; loop_ _publ_author_name 'Zhi Min Jin' 'Yuan Jian Pan' 'Liang Shen' 'Mei Chao Li' 'Mao Lin Hu' _chemical_formula_moiety 'C10 H6 O8, 2C2 H6 O S' _chemical_formula_sum 'C14 H18 O10 S2' _chemical_formula_iupac 'C10 H6 O8, 2C2 H6 O S' _chemical_formula_weight 410.40 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.3770(10) _cell_length_b 7.4240(10) _cell_length_c 8.9340(10) _cell_angle_alpha 80.070(10) _cell_angle_beta 80.970(10) _cell_angle_gamma 76.150(10) _cell_volume 464.51(10) _cell_formula_units_Z 1 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.467 _diffrn_ambient_temperature 296(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 0.2108(2) 0.5497(3) 0.69190(18) 0.0595(5) Uani d . 1 . . O O2 0.4485(2) 0.6869(2) 0.59915(16) 0.0437(4) Uani d D 1 . . O O3 0.3879(2) 0.9808(2) 0.8045(2) 0.0560(5) Uani d . 1 . . O O4 0.6979(2) 0.8918(2) 0.80119(19) 0.0488(4) Uani d D 1 . . O C1 0.4108(3) 0.3836(2) 0.9479(2) 0.0282(4) Uani d . 1 . . C H1 0.3504 0.3054 0.9129 0.034 Uiso calc R 1 . . H C2 0.4291(2) 0.5529(2) 0.8586(2) 0.0263(4) Uani d . 1 . . C C3 0.5194(2) 0.6711(2) 0.9120(2) 0.0262(4) Uani d . 1 . . C C4 0.3499(3) 0.5982(3) 0.7087(2) 0.0308(4) Uani d . 1 . . C C5 0.5259(3) 0.8645(3) 0.8311(2) 0.0291(4) Uani d . 1 . . C S 0.11370(7) 0.68265(7) 0.33963(6) 0.0348(2) Uani d . 1 . . S O5 0.2693(2) 0.7812(2) 0.35311(16) 0.0396(4) Uani d . 1 . . O C6 -0.0921(3) 0.7997(4) 0.4438(3) 0.0492(6) Uani d . 1 . . C H6A -0.1130 0.9318 0.4084 0.059 Uiso calc R 1 . . H H6B -0.0772 0.7774 0.5507 0.059 Uiso calc R 1 . . H H6C -0.1979 0.7533 0.4288 0.059 Uiso calc R 1 . . H C7 0.0531(3) 0.7653(5) 0.1514(3) 0.0584(7) Uani d . 1 . . C H7A 0.1608 0.7298 0.0784 0.070 Uiso calc R 1 . . H H7B 0.0129 0.8994 0.1388 0.070 Uiso calc R 1 . . H H7C -0.0470 0.7114 0.1352 0.070 Uiso calc R 1 . . H H4O 0.706(4) 1.006(3) 0.753(3) 0.074(9) Uiso d D 1 . . H H2O 0.394(4) 0.711(4) 0.514(2) 0.069(8) Uiso d D 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0586(11) 0.0859(13) 0.0451(9) -0.0436(10) -0.0268(8) 0.0187(8) O2 0.0468(9) 0.0598(10) 0.0286(8) -0.0255(7) -0.0140(7) 0.0100(7) O3 0.0408(9) 0.0333(8) 0.0896(13) -0.0053(7) -0.0199(9) 0.0100(8) O4 0.0367(8) 0.0415(9) 0.0639(10) -0.0172(7) -0.0079(7) 0.0184(8) C1 0.0296(9) 0.0286(9) 0.0297(9) -0.0109(7) -0.0074(7) -0.0037(7) C2 0.0260(9) 0.0281(9) 0.0249(9) -0.0058(7) -0.0049(7) -0.0027(7) C3 0.0241(9) 0.0270(9) 0.0271(9) -0.0058(7) -0.0035(7) -0.0019(7) C4 0.0340(10) 0.0300(10) 0.0309(10) -0.0101(8) -0.0106(8) -0.0006(8) C5 0.0338(10) 0.0284(9) 0.0268(9) -0.0083(8) -0.0085(8) -0.0022(7) S 0.0308(3) 0.0348(3) 0.0403(3) -0.0112(2) -0.0069(2) -0.0015(2) O5 0.0396(8) 0.0463(8) 0.0368(8) -0.0230(7) -0.0141(6) 0.0116(6) C6 0.0403(13) 0.0620(15) 0.0441(13) -0.0106(11) -0.0004(10) -0.0088(11) C7 0.0398(13) 0.103(2) 0.0368(12) -0.0221(13) -0.0082(10) -0.0097(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C4 . 1.204(2) yes O2 C4 . 1.306(2) yes O2 H2O . 0.882(17) ? O3 C5 . 1.192(2) yes O4 C5 . 1.312(2) yes O4 H4O . 0.891(17) ? C1 C3 2_667 1.387(3) yes C1 C2 . 1.391(3) ? C1 H1 . 0.9300 ? C2 C3 . 1.402(2) yes C2 C4 . 1.498(2) ? C3 C1 2_667 1.387(3) ? C3 C5 . 1.500(2) ? S O5 . 1.5310(14) ? S C6 . 1.769(2) ? S C7 . 1.776(2) ? C6 H6A . 0.9600 ? C6 H6B . 0.9600 ? C6 H6C . 0.9600 ? C7 H7A . 0.9600 ? C7 H7B . 0.9600 ? C7 H7C . 0.9600 ? _cod_database_code 2013297