#------------------------------------------------------------------------------ #$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/40/2104007.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_2104007 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 _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 7.8640(10) _cell_length_b 11.6620(10) _cell_length_c 13.2180(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 223(2) _cell_measurement_theta_max 21 _cell_measurement_theta_min 11 _cell_volume 1212.2(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 223(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 0.2611 _diffrn_reflns_av_sigmaI/netI 0.0391 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 4981 _diffrn_reflns_theta_full 44.94 _diffrn_reflns_theta_max 44.94 _diffrn_reflns_theta_min 3.08 _diffrn_standards_decay_% 2 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.421 _exptl_absorpt_correction_type none _exptl_crystal_colour red-brown _exptl_crystal_density_diffrn 1.383 _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 0.352 _refine_diff_density_min -0.356 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 97 _refine_ls_number_reflns 4980 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.008 _refine_ls_R_factor_all 0.1561 _refine_ls_R_factor_gt 0.0562 _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^)+(0.0676P)^2^+0.1479P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1339 _refine_ls_wR_factor_ref 0.1738 _reflns_number_gt 2010 _reflns_number_total 4980 _reflns_threshold_expression >2sigma(I) _cod_data_source_file bm5001.cif _cod_data_source_block bith223 _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 2104007 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 0.66940(5) 0.21740(3) 0.44459(3) 0.05045(13) Uani d 1 S C5 0.7295(2) 0.26890(12) 0.32809(13) 0.0505(3) Uani d 1 C C4 0.69074(17) 0.19569(11) 0.25252(11) 0.0425(3) Uani d 1 C C3 0.61079(15) 0.09460(9) 0.28926(9) 0.0355(2) Uani d 1 C C2 0.58854(14) 0.09250(9) 0.39235(9) 0.0347(2) Uani d 1 C C6 0.51013(16) 0.00154(10) 0.44964(9) 0.0357(2) Uani d 1 C O8 0.55803(14) 0.00349(8) 0.23364(7) 0.0523(3) Uani d 1 O C9 0.5590(2) 0.01661(15) 0.12664(11) 0.0513(3) Uani d 1 C H1C5 0.786(3) 0.3420(17) 0.3223(16) 0.074(6) Uiso d 1 H H1C4 0.708(2) 0.2115(13) 0.1849(14) 0.049(5) Uiso d 1 H H1C6 0.4677(19) -0.0643(15) 0.4136(15) 0.057(5) Uiso d 1 H H1C9 0.669(2) 0.0354(16) 0.1021(18) 0.068(5) Uiso d 1 H H2C9 0.473(3) 0.0829(19) 0.1060(19) 0.089(7) Uiso d 1 H H3C9 0.518(2) -0.0553(16) 0.0988(16) 0.063(5) 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 0.0664(3) 0.03911(17) 0.04580(19) -0.00582(14) 0.00615(15) -0.00651(12) C5 0.0584(8) 0.0357(6) 0.0574(8) -0.0079(5) 0.0059(7) 0.0041(5) C4 0.0469(7) 0.0376(5) 0.0432(6) -0.0009(5) 0.0029(5) 0.0101(5) C3 0.0379(5) 0.0320(4) 0.0365(5) 0.0024(4) -0.0021(4) 0.0051(4) C2 0.0354(5) 0.0314(5) 0.0374(5) 0.0033(4) 0.0013(4) 0.0028(4) C6 0.0361(5) 0.0339(5) 0.0370(5) 0.0030(4) 0.0014(4) 0.0023(4) O8 0.0801(7) 0.0416(5) 0.0351(4) -0.0117(5) -0.0082(4) 0.0036(3) C9 0.0573(8) 0.0621(9) 0.0346(6) -0.0049(7) 0.0037(6) -0.0020(6) 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 . 92.15(7) C4 C5 S1 . 112.35(10) C5 C4 C3 . 111.82(13) O8 C3 C2 . 118.97(10) O8 C3 C4 . 126.82(12) C2 C3 C4 . 114.20(11) C3 C2 C6 . 126.04(11) C3 C2 S1 . 109.48(8) C6 C2 S1 . 124.48(9) C6 C6 C2 5_656 126.28(15) C3 O8 C9 . 116.92(11) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance S1 C5 . 1.7190(16) S1 C2 . 1.7328(12) C5 C4 . 1.349(2) C4 C3 . 1.4216(16) C3 O8 . 1.3571(15) C3 C2 . 1.3740(17) C2 C6 . 1.4419(16) C6 C6 5_656 1.341(2) O8 C9 . 1.4225(17)