#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:53:41 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/40/2104000.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_2104000 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 7.8190(10) _cell_length_b 11.6270(10) _cell_length_c 13.2060(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 21 _cell_measurement_theta_min 11 _cell_volume 1200.6(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 173(2) _diffrn_measured_fraction_theta_full 0.971 _diffrn_measured_fraction_theta_max 0.971 _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 0.0287 _diffrn_reflns_limit_h_max 13 _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 4795 _diffrn_reflns_theta_full 44.92 _diffrn_reflns_theta_max 44.92 _diffrn_reflns_theta_min 3.09 _diffrn_standards_decay_% 3 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.425 _exptl_absorpt_correction_type none _exptl_crystal_colour red-brown _exptl_crystal_density_diffrn 1.396 _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 0.575 _refine_diff_density_min -0.539 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.940 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 97 _refine_ls_number_reflns 4795 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.940 _refine_ls_R_factor_all 0.1165 _refine_ls_R_factor_gt 0.0545 _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^)+(0.0858P)^2^+0.6077P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1521 _refine_ls_wR_factor_ref 0.1914 _reflns_number_gt 2632 _reflns_number_total 4795 _reflns_threshold_expression >2sigma(I) _cod_data_source_file bm5001.cif _cod_data_source_block bith173 _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 2104000 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 0.66909(6) 0.21823(3) 0.44455(3) 0.03836(12) Uani d 1 S C5 0.7291(2) 0.27037(12) 0.32810(13) 0.0388(3) Uani d 1 C C4 0.69070(18) 0.19654(11) 0.25187(12) 0.0324(2) Uani d 1 C C3 0.61057(16) 0.09509(10) 0.28855(9) 0.0272(2) Uani d 1 C C2 0.58865(15) 0.09286(10) 0.39225(9) 0.0268(2) Uani d 1 C C6 0.50990(16) 0.00146(11) 0.44934(9) 0.0274(2) Uani d 1 C O8 0.55792(17) 0.00366(9) 0.23310(8) 0.0401(3) Uani d 1 O C9 0.5582(2) 0.01778(16) 0.12575(11) 0.0389(3) Uani d 1 C H1C5 0.789(3) 0.344(2) 0.3222(18) 0.054(7) Uiso d 1 H H1C4 0.710(3) 0.2122(18) 0.1844(18) 0.042(6) Uiso d 1 H H1C6 0.469(2) -0.0657(18) 0.4104(17) 0.041(5) Uiso d 1 H H1C9 0.672(3) 0.0356(19) 0.1015(19) 0.045(6) Uiso d 1 H H2C9 0.472(3) 0.081(2) 0.103(2) 0.062(7) Uiso d 1 H H3C9 0.521(3) -0.057(2) 0.100(2) 0.051(6) 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 0.0508(2) 0.02936(16) 0.03497(18) -0.00437(13) 0.00479(15) -0.00525(11) C5 0.0455(8) 0.0279(5) 0.0431(7) -0.0059(5) 0.0043(6) 0.0032(5) C4 0.0363(6) 0.0282(5) 0.0328(5) -0.0011(4) 0.0019(5) 0.0076(4) C3 0.0301(5) 0.0244(4) 0.0270(4) 0.0006(4) -0.0018(4) 0.0040(4) C2 0.0280(5) 0.0242(4) 0.0281(5) 0.0021(4) 0.0011(4) 0.0019(4) C6 0.0277(5) 0.0255(4) 0.0290(5) 0.0010(4) 0.0014(4) 0.0026(4) O8 0.0632(7) 0.0313(4) 0.0259(4) -0.0100(5) -0.0068(4) 0.0027(3) C9 0.0433(8) 0.0476(8) 0.0257(5) -0.0037(6) 0.0018(5) -0.0011(5) 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 . 92.25(7) C4 C5 S1 . 112.35(11) C5 C4 C3 . 111.71(13) O8 C3 C2 . 118.93(11) O8 C3 C4 . 126.95(12) C2 C3 C4 . 114.12(12) C3 C2 C6 . 125.86(11) C3 C2 S1 . 109.57(9) C6 C2 S1 . 124.56(10) C6 C6 C2 5_656 125.95(15) C3 O8 C9 . 116.50(11) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance S1 C5 . 1.7184(17) S1 C2 . 1.7313(13) C5 C4 . 1.357(2) C4 C3 . 1.4208(17) C3 O8 . 1.3549(16) C3 C2 . 1.3803(17) C2 C6 . 1.4412(17) C6 C6 5_656 1.347(2) O8 C9 . 1.4272(17)