#------------------------------------------------------------------------------ #$Date: 2008-04-05 11:13:02 +0300 (Sat, 05 Apr 2008) $ #$Revision: 340 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2102928.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_2102928 loop_ _publ_author_name 'Helmholdt, Robert B.' 'Sonneveld, Ed J.' 'Vande Velde, Christophe M. L.' 'Blockhuys, Frank' 'Lenstra, Albert T. H.' 'Geise, Herman J.' 'Peschar, Ren\'e' _publ_section_title ; Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 783 _journal_page_last 790 _journal_volume 63 _journal_year 2007 _chemical_formula_sum 'C4 Br4 S' _chemical_formula_weight 399.72 _chemical_name_common tetrabromothiophene _chemical_name_systematic ' ?' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P ca21' _audit_creation_method 'from EXP file by hacking' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 12.6511(8) _cell_length_b 4.0371(3) _cell_length_c 16.3449(11) _cell_volume 834.79(16) _computing_structure_refinement GSAS _diffrn_ambient_temperature 200 _diffrn_measurement_device_type 'ESRF ID31' _diffrn_radiation_wavelength 1.25011 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _refine_ls_goodness_of_fit_all 2.43 _refine_ls_matrix_type full _refine_ls_number_parameters 95 _refine_ls_number_restraints 56 _reflns_number_total 236 _[local]_cod_data_source_file av5088.cif loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/2,+y,+z+1/2 3 +x+1/2,-y,+z 4 -x,-y,+z+1/2 loop_ _refln_index_h _refln_index_k _refln_index_l 0 0 2 2 0 0 2 0 1 2 0 2 2 0 3 0 0 4 0 1 0 1 1 0 1 1 1 0 1 2 1 1 2 2 0 4 2 1 0 2 1 1 1 1 3 2 1 2 4 0 0 4 0 1 4 0 2 3 1 0 2 0 5 2 1 3 0 1 4 3 1 1 1 1 4 3 1 2 4 0 3 0 0 6 2 1 4 3 1 3 1 1 5 4 0 4 2 0 6 4 1 0 4 1 1 3 1 4 4 1 2 2 1 5 4 0 5 0 1 6 4 1 3 1 1 6 3 1 5 2 0 7 5 1 0 2 1 6 4 1 4 5 1 1 6 0 0 6 0 1 5 1 2 4 0 6 6 0 2 0 0 8 0 2 0 1 1 7 3 1 6 5 1 3 1 2 0 4 1 5 1 2 1 0 2 2 6 0 3 2 0 8 1 2 2 2 1 7 2 2 0 2 2 1 5 1 4 4 0 7 6 0 4 1 2 3 2 2 2 6 1 0 6 1 1 4 1 6 0 1 8 3 1 7 0 2 4 6 1 2 3 2 0 2 2 3 3 2 1 1 1 8 1 2 4 5 1 5 3 2 2 6 0 5 6 1 3 2 1 8 2 2 4 2 0 9 3 2 3 4 0 8 4 1 7 1 2 5 4 2 0 6 1 4 4 2 1 5 1 6 3 1 8 3 2 4 6 0 6 4 2 2 2 2 5 7 1 0 1 1 9 7 1 1 0 2 6 4 2 3 6 1 5 0 0 10 1 2 6 7 1 2 2 1 9 3 2 5 4 1 8 5 1 7 7 1 3 5 2 0 2 0 10 8 0 0 2 2 6 4 2 4 4 0 9 5 2 1 6 0 7 8 0 1 5 2 2 8 0 2 3 1 9 6 1 6 7 1 4 1 2 7 3 2 6 8 0 3 5 2 3 0 1 10 4 2 5 1 1 10 2 2 7 5 1 8 2 1 10 7 1 5 5 2 4 8 0 4 6 0 8 4 1 9 8 1 0 6 1 7 8 1 1 6 2 0 6 2 1 4 0 10 8 1 2 4 2 6 0 2 8 3 2 7 2 0 11 1 2 8 6 2 2 3 1 10 8 0 5 5 2 5 8 1 3 7 1 6 6 2 3 2 2 8 1 1 11 5 1 9 8 1 4 4 2 7 6 1 8 6 0 9 6 2 4 5 2 6 8 0 6 4 1 10 3 2 8 2 1 11 0 0 12 7 1 7 1 2 9 0 3 0 7 2 0 8 1 5 4 0 11 1 3 0 7 2 1 1 3 1 6 2 5 0 3 2 7 2 2 2 2 9 2 0 12 3 1 11 9 1 0 1 3 2 9 1 1 2 3 0 2 3 1 4 2 8 5 2 7 8 0 7 7 2 3 9 1 2 6 1 9 5 1 10 1 3 3 2 3 2 8 1 6 6 0 10 0 1 12 3 2 9 6 2 6 7 1 8 9 1 3 1 1 12 0 3 4 3 3 0 2 3 3 7 2 4 3 3 1 4 1 11 1 3 4 0 2 10 1 2 10 3 3 2 2 1 12 9 1 4 10 0 0 10 0 1 2 3 4 8 0 8 4 0 12 10 0 2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Br -0.374 2.456 International_Tables_Vol_C S 0.110 0.124 International_Tables_Vol_C C 0.002 0.002 International_Tables_Vol_C loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Br Br11 0.3755(7) 0.931(3) 0.4602(6) 0.01272 Uiso 0.861(4) Br Br12 0.1259(8) 0.507(3) 0.3869(6) 0.01272 Uiso 0.861(4) Br Br13 0.1228(7) 0.486(3) 0.1733(6) 0.01272 Uiso 0.861(4) Br Br14 0.3723(7) 0.883(2) 0.0868(6) 0.01272 Uiso 0.861(4) S S11 0.4252(6) 0.913(4) 0.2729(7) 0.02989 Uiso 0.861(4) C C11 0.3382(13) 0.842(10) 0.3473(7) 0.05294 Uiso 0.861(4) C C12 0.2364(9) 0.727(5) 0.3191(6) 0.05294 Uiso 0.861(4) C C13 0.2356(8) 0.714(5) 0.2340(6) 0.05294 Uiso 0.861(4) C C14 0.3380(11) 0.814(8) 0.2019(6) 0.05294 Uiso 0.861(4) Br Br21 0.085(3) 0.614(10) 0.4711(10) 0.01202 Uiso 0.139(4) Br Br22 -0.110(2) 0.152(11) 0.3519(13) 0.01202 Uiso 0.139(4) Br Br23 -0.029(2) 0.095(11) 0.1439(12) 0.01202 Uiso 0.139(4) Br Br24 0.240(2) 0.389(12) 0.1190(13) 0.01202 Uiso 0.139(4) S S21 0.208(3) 0.613(13) 0.3030(16) 0.05047 Uiso 0.139(4) C C21 0.102(2) 0.488(10) 0.3578(10) 0.07183 Uiso 0.139(4) C C22 0.024(2) 0.323(10) 0.3106(9) 0.07183 Uiso 0.139(4) C C23 0.060(2) 0.271(10) 0.2309(8) 0.07183 Uiso 0.139(4) C C24 0.163(2) 0.401(11) 0.2208(11) 0.07183 Uiso 0.139(4) 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 Br11 S11 1_555 3.125(8) N Br11 C11 1_555 1.938(7) N Br12 Br13 1_555 3.491(5) N Br12 C12 1_555 1.994(8) N Br13 Br12 1_555 3.491(5) N Br13 C13 1_555 1.966(8) N Br14 S11 1_555 3.117(9) N Br14 C14 1_555 1.951(7) N S11 Br11 1_555 3.125(8) N S11 Br14 1_555 3.117(9) N S11 C11 1_555 1.664(7) N S11 C14 1_555 1.649(7) N C11 Br11 1_555 1.938(7) N C11 S11 1_555 1.664(7) N C11 C12 1_555 1.444(4) N C12 Br12 1_555 1.994(8) N C12 C11 1_555 1.444(4) N C12 C13 1_555 1.391(4) N C13 Br13 1_555 1.966(8) N C13 C12 1_555 1.391(4) N C13 C14 1_555 1.455(4) N C14 Br14 1_555 1.951(7) N C14 S11 1_555 1.649(7) N C14 C13 1_555 1.455(4) N Br21 S21 1_555 3.163(12) N Br21 C21 1_555 1.933(9) N Br22 Br23 1_555 3.559(16) N Br22 C22 1_555 1.947(10) N Br23 Br22 1_555 3.559(16) N Br23 C23 1_555 1.943(10) N Br24 S21 1_555 3.166(12) N Br24 C24 1_555 1.931(9) N S21 Br21 1_555 3.163(12) N S21 Br24 1_555 3.166(12) N S21 C21 1_555 1.688(8) N S21 C24 1_555 1.692(8) N C21 Br21 1_555 1.933(9) N C21 S21 1_555 1.688(8) N C21 C22 1_555 1.423(8) N C22 Br22 1_555 1.947(10) N C22 C21 1_555 1.423(8) N C22 C23 1_555 1.394(8) N C23 Br23 1_555 1.943(10) N C23 C22 1_555 1.394(8) N C23 C24 1_555 1.417(8) N C24 Br24 1_555 1.931(9) N C24 S21 1_555 1.692(8) N C24 C23 1_555 1.417(8) N loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C11 S11 C14 1_555 1_555 91.7(2) N Br11 C11 S11 1_555 1_555 120.2(2) N Br11 C11 C12 1_555 1_555 125.5(3) N S11 C11 C12 1_555 1_555 114.3(2) N Br12 C12 C11 1_555 1_555 126.2(3) N Br12 C12 C13 1_555 1_555 122.2(3) N C11 C12 C13 1_555 1_555 109.7(2) N Br13 C13 C12 1_555 1_555 121.8(2) N Br13 C13 C14 1_555 1_555 126.5(3) N C12 C13 C14 1_555 1_555 110.1(2) N Br14 C14 S11 1_555 1_555 119.7(3) N Br14 C14 C13 1_555 1_555 125.8(3) N S11 C14 C13 1_555 1_555 114.1(2) N C21 S21 C24 1_555 1_555 90.2(3) N Br21 C21 S21 1_555 1_555 121.6(3) N Br21 C21 C22 1_555 1_555 124.1(3) N S21 C21 C22 1_555 1_555 113.8(3) N Br22 C22 C21 1_555 1_555 125.7(3) N Br22 C22 C23 1_555 1_555 123.5(3) N C21 C22 C23 1_555 1_555 110.6(2) N Br23 C23 C22 1_555 1_555 123.5(3) N Br23 C23 C24 1_555 1_555 125.4(3) N C22 C23 C24 1_555 1_555 110.6(3) N Br24 C24 S21 1_555 1_555 121.7(3) N Br24 C24 C23 1_555 1_555 123.9(3) N S21 C24 C23 1_555 1_555 114.0(3) N