#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:53:41 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/40/2104001.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_2104001 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_paper_doi 10.1107/S0108768103021013 _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 7.9350(10) _cell_length_b 11.7120(10) _cell_length_c 13.2180(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 21 _cell_measurement_theta_min 11 _cell_volume 1228.4(2) _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 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _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 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0189 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1788 _diffrn_reflns_theta_full 29.96 _diffrn_reflns_theta_max 29.96 _diffrn_reflns_theta_min 3.08 _diffrn_standards_decay_% 3 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.415 _exptl_absorpt_correction_type none _exptl_crystal_colour red-brown _exptl_crystal_density_diffrn 1.364 _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 0.261 _refine_diff_density_min -0.231 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 97 _refine_ls_number_reflns 1788 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.0894 _refine_ls_R_factor_gt 0.0486 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+0.2085P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1259 _refine_ls_wR_factor_ref 0.1492 _reflns_number_gt 1108 _reflns_number_total 1788 _reflns_threshold_expression >2sigma(I) _cod_data_source_file bm5001.cif _cod_data_source_block bith293 _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_original_sg_symbol_H-M Pbca _cod_database_code 2104001 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 0.66979(9) 0.21582(5) 0.44491(5) 0.0749(3) Uani d 1 S C5 0.7291(4) 0.2666(2) 0.3288(2) 0.0735(7) Uani d 1 C C4 0.6910(3) 0.19428(19) 0.2541(2) 0.0623(5) Uani d 1 C C3 0.6112(2) 0.09395(16) 0.29037(15) 0.0523(5) Uani d 1 C C2 0.5890(2) 0.09193(15) 0.39289(15) 0.0510(5) Uani d 1 C C6 0.5108(3) 0.00166(17) 0.45021(16) 0.0533(5) Uani d 1 C O8 0.5582(3) 0.00356(13) 0.23479(12) 0.0768(5) Uani d 1 O C9 0.5602(4) 0.0147(3) 0.12831(19) 0.0777(7) Uani d 1 C H1C5 0.785(4) 0.331(3) 0.323(2) 0.088(8) Uiso d 1 H H1C4 0.709(3) 0.206(2) 0.189(2) 0.070(7) Uiso d 1 H H1C6 0.469(3) -0.060(2) 0.413(2) 0.080(7) Uiso d 1 H H1C9 0.666(4) 0.031(3) 0.104(3) 0.102(10) Uiso d 1 H H2C9 0.470(5) 0.083(3) 0.110(3) 0.143(13) Uiso d 1 H H3C9 0.516(4) -0.054(3) 0.101(3) 0.111(11) 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 0.0985(5) 0.0594(4) 0.0667(4) -0.0087(3) 0.0090(3) -0.0083(3) C5 0.0857(17) 0.0537(13) 0.0812(16) -0.0118(12) 0.0076(14) 0.0080(12) C4 0.0668(13) 0.0578(11) 0.0623(12) 0.0017(10) 0.0064(10) 0.0165(10) C3 0.0540(11) 0.0479(10) 0.0549(10) 0.0052(8) -0.0017(8) 0.0066(8) C2 0.0505(10) 0.0464(9) 0.0562(11) 0.0067(8) 0.0019(8) 0.0052(8) C6 0.0542(10) 0.0490(10) 0.0568(10) 0.0052(8) 0.0008(9) 0.0024(8) O8 0.1125(14) 0.0620(9) 0.0559(9) -0.0168(9) -0.0092(9) 0.0048(7) C9 0.0864(18) 0.093(2) 0.0537(12) -0.0095(17) 0.0064(13) -0.0073(13) 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 . 92.12(12) C4 C5 S1 . 112.35(19) C5 C4 C3 . 112.1(2) O8 C3 C2 . 118.94(17) O8 C3 C4 . 127.0(2) C2 C3 C4 . 114.01(19) C3 C2 C6 . 126.12(19) C3 C2 S1 . 109.39(14) C6 C2 S1 . 124.49(16) C6 C6 C2 5_656 126.7(3) C3 O8 C9 . 117.64(19) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance S1 C5 . 1.712(3) S1 C2 . 1.729(2) C5 C4 . 1.336(4) C4 C3 . 1.418(3) C3 O8 . 1.356(2) C3 C2 . 1.367(3) C2 C6 . 1.441(3) C6 C6 5_656 1.328(4) O8 C9 . 1.414(3)