#------------------------------------------------------------------------------ #$Date: 2025-08-20 13:05:43 +0100 (Wed, 20 Aug 2025) $ #$Revision: 301829 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060135.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4060135 loop_ _publ_author_name 'Fillaut, Jean-Luc' 'Perruchon, Johann' 'Blanchard, Philippe' 'Roncali, Jean' 'Golhen, St\'ephane' 'Allain, Magali' 'Migalsaka-Zalas, Anna' 'Kityk, Ivan V.' 'Sahraoui, Bouchta' _publ_section_title ; Design and Synthesis of Ruthenium Oligothienylacetylide Complexes. New Materials for Acoustically Induced Nonlinear Optics ; _journal_coden_ASTM ORGND7 _journal_issue 4 _journal_name_full Organometallics _journal_page_first 687 _journal_page_last 695 _journal_paper_doi 10.1021/om049236s _journal_volume 24 _journal_year 2005 _chemical_formula_moiety 'C11 H7 Br O S2' _chemical_formula_sum 'C11 H7 Br O S2' _chemical_formula_weight 299.21 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 94.48(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.0389(7) _cell_length_b 7.536(1) _cell_length_c 18.853(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 294 _cell_measurement_theta_max 25.0 _cell_measurement_theta_min 1.4 _cell_volume 1138.6(4) _diffrn_ambient_temperature 294 _diffrn_measurement_device_type Enraf_Nonius_MACH3 _diffrn_measurement_method w _diffrn_radiation_monochromator graphite _diffrn_radiation_type Mo-K\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 2.620 _diffrn_reflns_av_sigmaI/netI 0.333 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 2322 _diffrn_reflns_theta_max 24.98 _diffrn_reflns_theta_min 2.5 _diffrn_source xray_tube _diffrn_standards_decay_% 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 3.935 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.3586 _exptl_absorpt_correction_type psi_scan_(North,_Phillips,_Mathews,_1968) _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.74 _exptl_crystal_density_meas ? _exptl_crystal_density_method none _exptl_crystal_description prism _exptl_crystal_F_000 592 _exptl_crystal_size_max 0.91 _exptl_crystal_size_mid 0.74 _exptl_crystal_size_min 0.29 _refine_diff_density_max 0.780 _refine_diff_density_min -0.502 _refine_ls_abs_structure_Flack ? _refine_ls_extinction_coef ? _refine_ls_extinction_expression ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 2.038 _refine_ls_goodness_of_fit_ref 2.084 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 136 _refine_ls_number_reflns 1252 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.096 _refine_ls_R_factor_gt 0.054 _refine_ls_shift/esd_mean 0.001 _refine_ls_shift/su_max 0.008 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.087 _refine_ls_wR_factor_ref 0.083 _reflns_number_gt 1252 _reflns_number_total 2162 _reflns_threshold_expression >3.0\s(I) _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas Updated bibliographic information. Antanas Vaitkus, 2019-10-02 ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 4060135 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z +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_calc_attached_atom _atom_site_type_symbol Br -0.1319(1) 0.1957(1) 0.58288(5) 0.0664(5) Uani ? ? Br S1 0.1359(2) 0.2979(3) 0.4815(1) 0.045(1) Uani ? ? S S2 0.7647(2) 0.3913(3) 0.3534(1) 0.045(1) Uani ? ? S O 1.0906(7) 0.451(1) 0.2776(3) 0.072(4) Uani ? ? O C1 0.4670(9) 0.301(1) 0.4507(4) 0.041(4) Uani ? ? C C2 0.4389(8) 0.394(1) 0.3912(4) 0.043(4) Uani ? ? C C3 0.3477(9) 0.248(1) 0.4990(3) 0.036(4) Uani ? ? C C4 0.368(1) 0.155(1) 0.5605(4) 0.052(5) Uani ? ? C C5 0.223(1) 0.127(1) 0.5955(4) 0.049(4) Uani ? ? C C6 0.0890(9) 0.193(1) 0.5580(4) 0.046(4) Uani ? ? C C7 0.5542(9) 0.449(1) 0.3424(4) 0.040(4) Uani ? ? C C8 0.525(1) 0.548(1) 0.2816(4) 0.058(5) Uani ? ? C C9 0.665(1) 0.578(1) 0.2458(4) 0.053(5) Uani ? ? C C10 0.8040(9) 0.505(1) 0.2780(4) 0.043(4) Uani ? ? C C11 0.9799(9) 0.515(1) 0.2540(4) 0.048(4) Uani ? ? C H1 0.5791 0.2656 0.4625 0.0549 Uiso calc C1 H H2 0.3265 0.4288 0.3798 0.0577 Uiso calc C2 H H3 0.4735 0.1115 0.5786 0.0683 Uiso calc C4 H H4 0.2209 0.0697 0.6401 0.0651 Uiso calc C5 H H5 0.4182 0.5915 0.2657 0.0774 Uiso calc C8 H H6 0.6643 0.6438 0.2029 0.0706 Uiso calc C9 H H7 0.9938 0.5869 0.2135 0.0612 Uiso calc C11 H loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 0 12 3 -4 1 -4 -3 7 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 15899426