#------------------------------------------------------------------------------ #$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $ #$Revision: 17004 $ #$URL: svn://www.crystallography.net/cod/cif/2/2103998.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_2103998 loop_ _publ_author_name 'Blockhuys, Frank' 'Vande Velde, Christophe M. L.' 'Maes, Stefan T.' 'Peten, Carl' 'Geise, Herman J.' 'Van Alsenoy, Christian' 'Lenstra, Albert T. H.' _publ_section_title ; Molecular and crystal properties of E-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 770 _journal_page_last 778 _journal_volume 59 _journal_year 2003 _chemical_formula_moiety 'C12 H12 O2 S2' _chemical_formula_sum 'C12 H12 O2 S2' _chemical_formula_weight 252.34 _chemical_melting_point 395.1(10) _chemical_name_common BMTE _chemical_name_systematic ; E-1,2-bis(3-methoxy-2-thienyl)ethene ; _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.000(2) _cell_angle_beta 90.000(2) _cell_angle_gamma 90.000(2) _cell_formula_units_Z 4 _cell_length_a 7.765(2) _cell_length_b 11.590(2) _cell_length_c 13.172(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 93(2) _cell_measurement_theta_max 21 _cell_measurement_theta_min 11 _cell_volume 1185.4(4) _computing_cell_refinement 'CAD4 Express (Enraf Nonius, 1994)' _computing_data_collection 'CAD4 Express (Enraf Nonius, 1994)' _computing_data_reduction 'XCAD4 (Harms & Wocadlo, 1995)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'MolEN (Fair, 1990)' _diffrn_ambient_temperature 93(2) _diffrn_measured_fraction_theta_full 0.453 _diffrn_measured_fraction_theta_max 0.453 _diffrn_measurement_device_type 'Enraf Nonius CAD4' _diffrn_measurement_method 'non-profiled \w/2\q scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0144 _diffrn_reflns_av_sigmaI/netI 0.0156 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 19748 _diffrn_reflns_theta_full 66.84 _diffrn_reflns_theta_max 66.84 _diffrn_reflns_theta_min 3.09 _diffrn_standards_decay_% 6 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.430 _exptl_absorpt_correction_type none _exptl_crystal_colour red-brown _exptl_crystal_density_diffrn 1.414 _exptl_crystal_density_method 'not measured' _exptl_crystal_description octahedral _exptl_crystal_F_000 528 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _refine_diff_density_max 0.894 _refine_diff_density_min -0.332 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 97 _refine_ls_number_reflns 4866 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.022 _refine_ls_R_factor_all 0.0888 _refine_ls_R_factor_gt 0.0489 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.4109P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1294 _refine_ls_wR_factor_ref 0.1520 _reflns_number_gt 3025 _reflns_number_total 4866 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file bm5001.cif _[local]_cod_data_source_block bith93 _[local]_cod_cif_authors_sg_H-M Pbca _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value '121-123\%C' was changed to '395.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K), the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2103998 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' 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_occupancy _atom_site_type_symbol S1 0.66988(4) 0.21942(2) 0.444458(19) 0.02154(7) Uani d 1 S C5 0.73033(15) 0.27201(8) 0.32757(9) 0.02217(18) Uani d 1 C C4 0.69138(12) 0.19754(8) 0.25105(8) 0.01830(14) Uani d 1 C C3 0.61057(11) 0.09560(7) 0.28798(7) 0.01565(12) Uani d 1 C C2 0.58857(11) 0.09339(7) 0.39199(6) 0.01522(12) Uani d 1 C C6 0.50965(12) 0.00155(8) 0.44912(6) 0.01596(13) Uani d 1 C O8 0.55748(11) 0.00367(6) 0.23215(5) 0.02256(14) Uani d 1 O C9 0.55707(14) 0.01912(9) 0.12446(7) 0.02194(17) Uani d 1 C H1C5 0.786(2) 0.3459(15) 0.3188(14) 0.034(4) Uiso d 1 H H1C4 0.711(2) 0.2134(13) 0.1851(14) 0.026(4) Uiso d 1 H H1C6 0.4678(19) -0.0665(14) 0.4108(14) 0.029(4) Uiso d 1 H H1C9 0.676(2) 0.0384(15) 0.0989(16) 0.035(4) Uiso d 1 H H2C9 0.475(2) 0.0813(16) 0.1056(15) 0.038(5) Uiso d 1 H H3C9 0.515(2) -0.0540(16) 0.0974(15) 0.037(4) Uiso 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 S1 0.02813(15) 0.01668(10) 0.01980(11) -0.00173(8) 0.00315(8) -0.00296(7) C5 0.0249(5) 0.0166(3) 0.0250(4) -0.0038(3) 0.0018(4) 0.0021(3) C4 0.0195(4) 0.0162(3) 0.0192(3) -0.0013(3) 0.0009(3) 0.0041(3) C3 0.0167(3) 0.0140(3) 0.0163(3) 0.0001(2) -0.0014(3) 0.0026(2) C2 0.0158(3) 0.0138(3) 0.0161(3) 0.0006(2) 0.0010(3) 0.0010(2) C6 0.0163(3) 0.0155(3) 0.0161(3) 0.0007(3) 0.0010(3) 0.0011(2) O8 0.0353(4) 0.0169(2) 0.0155(2) -0.0063(3) -0.0045(3) 0.0019(2) C9 0.0239(4) 0.0261(4) 0.0159(3) -0.0025(3) 0.0006(3) -0.0004(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C5 S1 C2 . 92.35(5) C4 C5 S1 . 112.17(7) C5 C4 C3 . 111.79(9) O8 C3 C2 . 119.01(8) O8 C3 C4 . 126.85(8) C2 C3 C4 . 114.14(8) C3 C2 C6 . 125.78(8) C3 C2 S1 . 109.55(6) C6 C2 S1 . 124.67(7) C6 C6 C2 5_656 125.87(11) C3 O8 C9 . 116.07(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance S1 C5 . 1.7212(11) S1 C2 . 1.7349(9) C5 C4 . 1.3610(14) C4 C3 . 1.4235(12) C3 O8 . 1.3586(11) C3 C2 . 1.3808(12) C2 C6 . 1.4405(12) C6 C6 5_656 1.3493(17) O8 C9 . 1.4297(12)