#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/49/2004978.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_2004978 loop_ _publ_author_name 'Parvez, M.' 'Mesher, S. T. E.' 'Clark, P. D.' _publ_section_title ; [1,3]Dithiolo[4,5-b][1]benzothiophene-2-thione ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1503 _journal_page_last 1505 _journal_paper_doi 10.1107/S0108270195016532 _journal_volume 52 _journal_year 1996 _chemical_formula_analytical 'C9 H4 S4' _chemical_formula_moiety 'C9 H4 S4' _chemical_formula_structural 'C9 H4 S4' _chemical_formula_sum 'C9 H4 S4' _chemical_formula_weight 240.37 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 103.890(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 23.144(3) _cell_length_b 4.0360(10) _cell_length_c 20.956(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 20.0 _cell_measurement_theta_min 10.0 _cell_volume 1900.2(6) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1994)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'SAPI91 (Fan, 1991)' _diffrn_ambient_temperature 296 _diffrn_measurement_device 'Rigaku AFC-6S' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.038 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 1995 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_theta_min 2.0 _diffrn_standards_decay_% 0.25 _diffrn_standards_interval_count 200 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.940 _exptl_absorpt_correction_T_max 0.942 _exptl_absorpt_correction_T_min 0.559 _exptl_absorpt_correction_type 'empirical via \y scan (North, Phillips & Mathews, 1968)' _exptl_absorpt_process_details 'psi-scan (3 reflections) ' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.680 _exptl_crystal_description plate _exptl_crystal_F_000 976 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.42 _refine_diff_density_min -0.44 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 2.856 _refine_ls_hydrogen_treatment 'H atoms riding with C---H 0.95\%A' _refine_ls_matrix_type full _refine_ls_number_parameters 118 _refine_ls_number_reflns 1089 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs 0.0562 _refine_ls_shift/esd_max 0.0002 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F~o~) + 0.016(F~o~^2^)]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.0569 _reflns_number_observed 1089 _reflns_number_total 1938 _reflns_observed_criterion I>3\s(I) _[local]_cod_data_source_file fg1109.cif _[local]_cod_data_source_block fg1109 _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) + 0.016(F~o~^2^)]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F~o~) + 0.016(F~o~^2^)]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1900.2(5) _cod_database_code 2004978 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' +x, +y, +z' ' -x, +y,1/2-z' ' -x, +y,1/2-z' ' -x, -y, -z' ' -x, -y, -z' ' +x, -y,1/2+z' ' +x, -y,1/2+z' 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 S 0.0650(10) 0.066(2) 0.0350(10) 0.0070(10) 0.0080(10) -0.0110(10) S1 0.0360(10) 0.051(2) 0.0340(10) -0.0010(10) 0.0030(10) -0.0030(10) S3 0.0370(10) 0.046(2) 0.0360(10) 0.0010(10) 0.0130(10) -0.0020(10) S4 0.0330(10) 0.0440(10) 0.0350(10) -0.0020(10) 0.0050(10) -0.0040(10) C2 0.050(4) 0.031(5) 0.033(4) 0.005(4) 0.012(3) 0.012(4) C5 0.056(5) 0.027(5) 0.035(4) -0.005(4) 0.012(3) -0.001(4) C6 0.060(5) 0.043(6) 0.041(4) 0.003(5) 0.023(4) -0.006(4) C7 0.047(4) 0.045(6) 0.059(5) 0.007(4) 0.028(4) -0.001(5) C8 0.035(4) 0.053(6) 0.047(4) -0.004(4) 0.010(3) -0.003(4) C9 0.036(4) 0.034(5) 0.032(3) 0.000(4) 0.015(3) -0.003(4) C10 0.034(4) 0.028(5) 0.029(3) -0.005(4) 0.007(3) 0.005(3) C11 0.034(4) 0.043(6) 0.034(4) -0.003(4) 0.011(3) 0.004(4) C12 0.034(4) 0.025(5) 0.034(3) 0.001(3) 0.011(3) 0.006(3) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type S .13766(9) -0.2392(7) .65630(9) .0558(7) Uij S1 .08111(8) .0772(6) .75450(8) .0412(6) Uij S3 .20948(8) -.0197(6) .78671(8) .0390(6) Uij S4 .21662(7) .3318(5) .91997(8) .0378(6) Uij C2 .1425(3) -.066(2) .7282(3) .038(2) Uij C5 .1411(3) .632(2) .9903(3) .039(2) Uij C6 .0844(3) .720(2) .9924(3) .046(2) Uij C7 .0364(3) .656(2) .9408(4) .048(3) Uij C8 .0430(3) .501(2) .8849(3) .045(2) Uij C9 .1796(3) .177(2) .8441(3) .033(2) Uij C10 .1208(3) .224(2) .8305(3) .031(2) Uij C11 .1490(3) .470(2) .9343(3) .037(2) Uij C12 .1001(3) .398(2) .8819(3) .030(2) Uij H5 .1741 .6798 1.0259 .0463 Uij H6 .0781 .8263 1.0306 .0555 Uij H7 -0.0022 .7213 .9442 .0560 Uij H8 .0098 .4669 .8491 .0543 Uij loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.003 0.002 'International Tables' H 0.000 0.000 'International Tables' S 0.125 0.123 'International Tables' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C2 S1 C10 96.4(3) yes C2 S3 C9 95.8(3) yes C9 S4 C11 90.4(3) yes S C2 S1 123.5(4) yes S C2 S3 123.0(4) yes S1 C2 S3 113.5(4) yes C6 C5 C11 117.9(6) no C5 C6 C7 121.7(7) no C6 C7 C8 121.5(7) no C7 C8 C12 118.5(6) no S3 C9 S4 128.0(4) yes S3 C9 C10 118.4(5) yes S4 C9 C10 113.6(5) yes S1 C10 C9 115.8(5) yes S1 C10 C12 130.1(5) yes C9 C10 C12 114.1(6) yes S4 C11 C5 126.6(5) yes S4 C11 C12 112.6(5) yes C5 C11 C12 120.8(6) no C8 C12 C10 131.0(6) yes C8 C12 C11 119.5(6) no C10 C12 C11 109.4(6) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag S C2 1.641(7) yes S1 C2 1.740(7) yes S1 C10 1.740(6) yes S3 C2 1.741(7) yes S3 C9 1.720(7) yes S4 C9 1.730(7) yes S4 C11 1.754(7) yes C5 C6 1.371(10) no C5 C11 1.393(9) no C6 C7 1.376(10) no C7 C8 1.368(10) no C8 C12 1.402(9) no C9 C10 1.335(8) yes C10 C12 1.458(9) yes C11 C12 1.405(9) no