#------------------------------------------------------------------------------ #$Date: 2015-01-23 12:30:19 +0000 (Fri, 23 Jan 2015) $ #$Revision: 130086 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/83/2008373.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_2008373 loop_ _publ_author_name 'Harald M\"uller' 'Marie-Th\'er\`ese Averbuch' _publ_contact_author ; Harald M\"uller European Synchrotron Radiation Facility B.P. 220 38043 Grenoble, CEDEX 9 France ; _publ_section_title ; 1,3,4,6-Tetrathiapentalene-2,5-dione ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 590 _journal_page_last 592 _journal_paper_doi 10.1107/S0108270198014346 _journal_volume 55 _journal_year 1999 _chemical_formula_moiety 'C4 O2 S4 ' _chemical_formula_sum 'C4 O2 S4' _chemical_formula_weight 208.30 _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' _audit_creation_method 'by teXsan v1.7' _cell_angle_alpha 90.00 _cell_angle_beta 103.600(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 3.9321(8) _cell_length_b 10.886(2) _cell_length_c 8.3000(9) _cell_measurement_reflns_used 24 _cell_measurement_temperature 293 _cell_measurement_theta_max 14.00 _cell_measurement_theta_min 9.85 _cell_volume 345.32(10) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1995)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'SIR92 (Altomare et al., 1993)' _diffrn_ambient_temperature 293 _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.012 _diffrn_reflns_av_sigmaI/netI 0.020 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1388 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_reflns_theta_max 32.96 _diffrn_reflns_theta_min 2.53 _diffrn_standards_decay_% -1.58 _diffrn_standards_interval_count 120 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 1.296 _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_correction_T_min 0.896 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour 'translucent pale yellow' _exptl_crystal_density_diffrn 2.007 _exptl_crystal_density_meas ? _exptl_crystal_description 'elongated prism, diamond-like section' _exptl_crystal_F_000 208.00 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.19 _refine_diff_density_max 0.32 _refine_diff_density_min -0.27 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.919 _refine_ls_goodness_of_fit_obs 1.919 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 46 _refine_ls_number_reflns 1079 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0295 _refine_ls_R_factor_obs 0.0295 _refine_ls_shift/esd_max 0.0031 _refine_ls_shift/esd_mean 0.0015 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00029|Fo|^2^]' _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_all 0.0448 _refine_ls_wR_factor_obs 0.0448 _reflns_number_gt 1079 _reflns_number_total 1319 _reflns_threshold_expression I>2.00\s(I) _[local]_cod_data_source_file jz1320.cif _[local]_cod_data_source_block Thiapendione _[local]_cod_cif_authors_sg_H-M 'P 21/c' _[local]_cod_chemical_formula_sum_orig 'C4 O2 S4 ' _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 345.32(9) _cod_database_code 2008373 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_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 0.0426(2) 0.02590(10) 0.0394(2) -0.00390(10) 0.00000(10) -0.00330(10) S2 0.0440(2) 0.0341(2) 0.03050(10) 0.00180(10) -0.00380(10) 0.00360(10) O1 0.0624(7) 0.0518(7) 0.0424(6) -0.0046(6) -0.0120(5) -0.0138(5) C1 0.0313(5) 0.0270(5) 0.0295(5) -0.0023(4) 0.0003(4) -0.0002(4) C2 0.0376(6) 0.0371(6) 0.0322(5) 0.0001(5) 0.0012(5) -0.0067(5) 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 _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy S1 0.31860(10) -0.17922(3) 0.91892(4) 0.03759(8) Uani d ? . 1.000 S2 0.20640(10) 0.07052(3) 0.76954(4) 0.03828(8) Uani d ? . 1.000 O1 -0.1105(4) -0.12970(10) 0.6310(2) 0.0563(3) Uani d ? . 1.000 C1 0.5273(3) -0.05640(10) 1.0334(2) 0.0304(3) Uani d ? . 1.000 C2 0.0954(4) -0.08780(10) 0.7492(2) 0.0368(3) Uani d ? . 1.000 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S 0.125 0.123 ;International Tables for X-Ray Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 3 3 1 -3 3 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_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 S1 C2 . . 94.82(6) yes C1 S2 C2 3_657 . 94.83(6) yes S1 C1 S2 . 3_657 123.61(7) yes S1 C1 C1 . 3_657 118.10(10) yes S2 C1 C1 3_657 3_657 118.30(10) yes S1 C2 S2 . . 113.78(7) yes S1 C2 O1 . . 123.00(10) yes S2 C2 O1 . . 123.20(10) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C1 . . 1.7310(10) yes S1 C2 . . 1.779(2) yes S2 C1 . 3_657 1.7300(10) yes S2 C2 . . 1.776(2) yes O1 C2 . . 1.205(2) yes C1 C1 . 3_657 1.343(2) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag S1 S2 3.5513(5) 2_546 yes S1 S2 3.8381(6) 2_646 yes