#------------------------------------------------------------------------------ #$Date$ #$Revision$ #$URL$ #------------------------------------------------------------------------------ # # 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_2104214 loop_ _publ_author_name 'Damay, F.' 'Rodr\'iguez-Carvajal, J.' 'Andr\'e, D.' 'Dunstetter, F.' 'Szwarc, H.' _publ_section_title ; Orientational ordering in the low-temperature stable phases of deuterated thiophene ; _journal_coeditor_code KD5024 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 589 _journal_page_last 595 _journal_volume 64 _journal_year 2008 _chemical_formula_sum 'C4 D4 S1' _chemical_formula_weight 84.1 _chemical_name_systematic ' ?' _space_group_ssg_name P21(\a0\g)0 _symmetry_cell_setting monoclinic _cell_angle_alpha 90 _cell_angle_beta 89.996 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.5169 _cell_length_b 7.5335 _cell_length_c 10.1817 _cell_modulation_dimension 1 _cell_volume 423.1703 _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _diffrn_ambient_temperature 115 _diffrn_radiation_type neutron _diffrn_radiation_wavelength 2.45 _exptl_absorpt_coefficient_mu 0.001 _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_crystal_density_diffrn 1.3202 _exptl_crystal_F_000 135 _refine_ls_extinction_method none _refine_ls_number_parameters 4 _refine_ls_R_factor_all 0.0502 _refine_ls_R_factor_gt 0.0477 _refine_ls_shift/su_max 0.0025 _refine_ls_shift/su_mean 0.0011 _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0465 _refine_ls_wR_factor_ref 0.0471 _[local]_cod_data_source_file kd5024.cif _[local]_cod_data_source_block 115K loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,1/2+x2,-x3,-x4 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.55243 0.00000 0.00000 loop_ _atom_type_symbol _atom_type_scat_source C International_Tables_Vol_C D International_Tables_Vol_C S 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_adp_type _atom_site_calc_flag _atom_site_occupancy D C2aa -0.417418 0.260057 0.01975 0.0981 Uiso d 0.25 D C3aa -0.091183 0.07546 0.067842 -0.0233 Uiso d 0.25 D C4aa -0.270495 0.192889 0.12115 0.0273 Uiso d 0.25 S D1aa -0.001716 -0.016969 -0.127671 -0.0549 Uiso d 0.25 S D2aa -0.561956 0.349934 0.03889 -0.08 Uiso d 0.25 S D3aa 0.040488 0.008643 0.125635 -0.0795 Uiso d 0.25 S D4aa -0.286241 0.222625 0.222776 -0.0166 Uiso d 0.25 D C2ab -0.447559 0.239697 -0.028477 0.0981 Uiso d 0.25 D C3ab -0.069406 0.112334 -0.065229 -0.0233 Uiso d 0.25 D C4ab -0.287961 0.175731 -0.125283 0.0273 Uiso d 0.25 S D1ab 0.062341 0.094703 0.134737 -0.0549 Uiso d 0.25 S D2ab -0.620521 0.292778 -0.052901 -0.08 Uiso d 0.25 S D3ab 0.078063 0.057748 -0.118692 -0.0795 Uiso d 0.25 S D4ab -0.320186 0.173261 -0.228125 -0.0166 Uiso d 0.25 D C1ca -0.424862 -0.08698 -0.452408 0.0416 Uiso d 0.25 D C2ca -0.081723 -0.24308 -0.538829 0.0349 Uiso d 0.25 D C3ca -0.436747 -0.091318 -0.590437 -0.013 Uiso d 0.25 D C4ca -0.230987 -0.184906 -0.642249 0.0137 Uiso d 0.25 S D1ca -0.560731 -0.023569 -0.394914 -0.0557 Uiso d 0.25 S D2ca 0.080752 -0.315376 -0.556462 -0.076 Uiso d 0.25 S D3ca -0.575085 -0.034883 -0.649709 -0.0871 Uiso d 0.25 S D4ca -0.2002 -0.205412 -0.744115 0.0023 Uiso d 0.25 D C1cb -0.424(2) -0.0826(14) 0.5226(16) 0.0416 Uiso d 0.25 D C2cb -0.075(2) -0.2381(14) 0.6031(16) 0.0349 Uiso d 0.25 D C3cb -0.407(2) -0.0625(14) 0.6597(16) -0.013 Uiso d 0.25 D C4cb -0.198(2) -0.1558(14) 0.7079(16) 0.0137 Uiso d 0.25 S D1cb -0.567(2) -0.0235(14) 0.4676(16) -0.0557 Uiso d 0.25 S D2cb 0.085(2) -0.3142(14) 0.6181(16) -0.076 Uiso d 0.25 S D3cb -0.527(2) 0.0100(14) 0.7205(16) -0.0871 Uiso d 0.25 S D4cb -0.147(2) -0.1599(14) 0.8085(16) 0.0023 Uiso d 0.25 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.55243 0.00000 loop_ _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin C2aa x 1 -0.0242 0.0142 C2aa y 1 -0.0048 0.01 C2aa z 1 0.0236 0.0009 C3aa x 1 -0.0239 0.0145 C3aa y 1 -0.0046 0.0101 C3aa z 1 0.0234 0.0007 C4aa x 1 -0.024 0.0144 C4aa y 1 -0.0048 0.01 C4aa z 1 0.0235 0.0008 D1aa x 1 -0.0241 0.0143 D1aa y 1 -0.0044 0.0104 D1aa z 1 0.0233 0.0006 D2aa x 1 -0.0243 0.0141 D2aa y 1 -0.0049 0.0099 D2aa z 1 0.0237 0.001 D3aa x 1 -0.0237 0.0146 D3aa y 1 -0.0046 0.0102 D3aa z 1 0.0233 0.0006 D4aa x 1 -0.0239 0.0145 D4aa y 1 -0.0049 0.0098 D4aa z 1 0.0235 0.0009 C2ab x 1 0.0167 -0.0023 C2ab y 1 -0.0079 -0.0036 C2ab z 1 0.0009 -0.0008 C3ab x 1 0.0166 -0.0024 C3ab y 1 -0.0081 -0.0039 C3ab z 1 0.0011 -0.0006 C4ab x 1 0.0168 -0.0022 C4ab y 1 -0.008 -0.0038 C4ab z 1 0.001 -0.0007 D1ab x 1 0.0162 -0.0028 D1ab y 1 -0.0081 -0.0039 D1ab z 1 0.0012 -0.0005 D2ab x 1 0.0168 -0.0022 D2ab y 1 -0.0077 -0.0035 D2ab z 1 0.0008 -0.0009 D3ab x 1 0.0167 -0.0024 D3ab y 1 -0.0082 -0.004 D3ab z 1 0.0012 -0.0005 D4ab x 1 0.017 -0.002 D4ab y 1 -0.008 -0.0038 D4ab z 1 0.001 -0.0007 C1ca x 1 -0.0621 -0.038 C1ca y 1 0.0145 -0.0142 C1ca z 1 -0.039 -0.016 C2ca x 1 -0.062 -0.038 C2ca y 1 0.0148 -0.0139 C2ca z 1 -0.0392 -0.0162 C3ca x 1 -0.0623 -0.0382 C3ca y 1 0.0146 -0.0141 C3ca z 1 -0.039 -0.016 C4ca x 1 -0.0622 -0.0382 C4ca y 1 0.0148 -0.0139 C4ca z 1 -0.0391 -0.0161 D1ca x 1 -0.0621 -0.038 D1ca y 1 0.0143 -0.0143 D1ca z 1 -0.0389 -0.0159 D2ca x 1 -0.0619 -0.0379 D2ca y 1 0.0149 -0.0138 D2ca z 1 -0.0393 -0.0163 D3ca x 1 -0.0624 -0.0384 D3ca y 1 0.0145 -0.0141 D3ca z 1 -0.0389 -0.0159 D4ca x 1 -0.0623 -0.0383 D4ca y 1 0.0149 -0.0138 D4ca z 1 -0.0392 -0.0161 C1cb x 1 0.025 0.0388 C1cb y 1 0.0262 -0.0084 C1cb z 1 0.0195 -0.1001 C2cb x 1 0.0247 0.0384 C2cb y 1 0.026 -0.0086 C2cb z 1 0.0198 -0.0998 C3cb x 1 0.0248 0.0386 C3cb y 1 0.0262 -0.0083 C3cb z 1 0.0195 -0.1001 C4cb x 1 0.0246 0.0384 C4cb y 1 0.0261 -0.0084 C4cb z 1 0.0197 -0.0999 D1cb x 1 0.0252 0.0389 D1cb y 1 0.0262 -0.0084 D1cb z 1 0.0194 -0.1002 D2cb x 1 0.0246 0.0383 D2cb y 1 0.0259 -0.0087 D2cb z 1 0.0199 -0.0997 D3cb x 1 0.0248 0.0385 D3cb y 1 0.0264 -0.0082 D3cb z 1 0.0194 -0.1002 D4cb x 1 0.0244 0.0382 D4cb y 1 0.0262 -0.0084 D4cb z 1 0.0197 -0.0999 loop_ _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin C2aa 1 0.1499 0.0168 C3aa 1 0.1499 0.0168 C4aa 1 0.1499 0.0168 D1aa 1 0.1499 0.0168 D2aa 1 0.1499 0.0168 D3aa 1 0.1499 0.0168 D4aa 1 0.1499 0.0168 C2ab 1 -0.1497 -0.018 C3ab 1 -0.1497 -0.018 C4ab 1 -0.1497 -0.018 D1ab 1 -0.1497 -0.018 D2ab 1 -0.1497 -0.018 D3ab 1 -0.1497 -0.018 D4ab 1 -0.1497 -0.018 C1ca 1 0.1726 -0.2475 C2ca 1 0.1726 -0.2475 C3ca 1 0.1726 -0.2475 C4ca 1 0.1726 -0.2475 D1ca 1 0.1726 -0.2475 D2ca 1 0.1726 -0.2475 D3ca 1 0.1726 -0.2475 D4ca 1 0.1726 -0.2475 C1cb 1 -0.1902 0.2342 C2cb 1 -0.1902 0.2342 C3cb 1 -0.1902 0.2342 C4cb 1 -0.1902 0.2342 D1cb 1 -0.1902 0.2342 D2cb 1 -0.1902 0.2342 D3cb 1 -0.1902 0.2342 D4cb 1 -0.1902 0.2342