#------------------------------------------------------------------------------ #$Date: 2008-06-20 14:44:24 +0100 (Fri, 20 Jun 2008) $ #$Revision: 397 $ #$URL: svn://www.crystallography.net/cod/cif/2/2103999.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_2103999 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 121-123\%C _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 7.7900(10) _cell_length_b 11.6040(10) _cell_length_c 13.1850(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 123(2) _cell_measurement_theta_max 21 _cell_measurement_theta_min 11 _cell_volume 1191.9(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 123(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _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 0.0230 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 4890 _diffrn_reflns_theta_full 44.91 _diffrn_reflns_theta_max 44.91 _diffrn_reflns_theta_min 3.09 _diffrn_standards_decay_% 2 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.428 _exptl_absorpt_correction_type none _exptl_crystal_colour red-brown _exptl_crystal_density_diffrn 1.406 _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 1.160 _refine_diff_density_min -0.391 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 97 _refine_ls_number_reflns 4890 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.029 _refine_ls_R_factor_all 0.0831 _refine_ls_R_factor_gt 0.0455 _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^)+(0.0641P)^2^+0.2487P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1174 _refine_ls_wR_factor_ref 0.1344 _reflns_number_gt 3286 _reflns_number_total 4890 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file bm5001.cif _[local]_cod_data_source_block bith123 _[local]_cod_cif_authors_sg_H-M Pbca 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_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_ _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 0.66978(4) 0.21901(2) 0.444491(19) 0.02724(7) Uani d 1 S C5 0.73004(14) 0.27151(8) 0.32768(8) 0.02771(17) Uani d 1 C C4 0.69125(11) 0.19704(7) 0.25140(7) 0.02310(14) Uani d 1 C C3 0.61056(10) 0.09537(6) 0.28816(6) 0.01963(12) Uani d 1 C C2 0.58864(10) 0.09325(7) 0.39199(6) 0.01931(12) Uani d 1 C C6 0.50971(11) 0.00157(7) 0.44918(6) 0.01995(12) Uani d 1 C O8 0.55756(10) 0.00366(6) 0.23235(5) 0.02840(15) Uani d 1 O C9 0.55751(13) 0.01860(9) 0.12476(7) 0.02752(17) Uani d 1 C H1C5 0.786(2) 0.3451(14) 0.3212(13) 0.041(4) Uiso d 1 H H1C4 0.710(2) 0.2135(12) 0.1844(13) 0.029(4) Uiso d 1 H H1C6 0.4674(18) -0.0674(13) 0.4128(13) 0.032(4) Uiso d 1 H H1C9 0.6753(18) 0.0386(14) 0.1000(15) 0.038(4) Uiso d 1 H H2C9 0.474(2) 0.0804(15) 0.1042(14) 0.045(4) Uiso d 1 H H3C9 0.514(2) -0.0579(15) 0.1002(14) 0.042(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 0.03520(13) 0.02125(10) 0.02527(10) -0.00255(8) 0.00374(8) -0.00366(7) C5 0.0318(4) 0.0200(3) 0.0314(4) -0.0046(3) 0.0025(3) 0.0018(3) C4 0.0252(3) 0.0201(3) 0.0240(3) -0.0013(2) 0.0011(3) 0.0050(3) C3 0.0210(3) 0.0173(3) 0.0207(3) 0.0005(2) -0.0016(2) 0.0031(2) C2 0.0194(3) 0.0177(3) 0.0209(3) 0.0011(2) 0.0012(2) 0.0016(2) C6 0.0202(3) 0.0192(3) 0.0205(3) 0.0011(2) 0.0010(2) 0.0018(2) O8 0.0439(4) 0.0217(3) 0.0196(2) -0.0071(3) -0.0051(2) 0.0021(2) C9 0.0304(4) 0.0331(4) 0.0190(3) -0.0025(3) 0.0007(3) 0.0000(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance S1 C5 . 1.7215(11) S1 C2 . 1.7345(8) C5 C4 . 1.3600(14) C4 C3 . 1.4219(11) C3 O8 . 1.3581(10) C3 C2 . 1.3798(11) C2 C6 . 1.4416(11) C6 C6 5_656 1.3492(16) O8 C9 . 1.4291(11) 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 . 92.30(4) C4 C5 S1 . 112.10(7) C5 C4 C3 . 111.92(8) O8 C3 C2 . 119.08(7) O8 C3 C4 . 126.86(8) C2 C3 C4 . 114.06(8) C3 C2 C6 . 125.79(7) C3 C2 S1 . 109.62(6) C6 C2 S1 . 124.58(6) C6 C6 C2 5_656 125.96(10) C3 O8 C9 . 116.29(7)