#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301798 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010342.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_2010342 loop_ _publ_author_name 'Mizuguchi, J.' 'Zambounis, J.S.' 'Rihs, G.' _publ_section_title ; 2,5-Bis(methylthio)-7,7',8,8'-tetracyanoquinodimethane ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2004 _journal_page_last 2007 _journal_paper_doi 10.1107/S0108270194002635 _journal_volume 50 _journal_year 1994 _chemical_formula_sum 'C14 H8 N4 S2' _chemical_formula_weight 296.364 _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' _atom_type_scat_source 'IntTabIV Table 2.2B' _cell_angle_alpha 90. _cell_angle_beta 106.800(10) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 9.2080(10) _cell_length_b 5.3910(10) _cell_length_c 14.343(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 18 _cell_measurement_theta_min 11 _cell_volume 681.60(18) _diffrn_measurement_device 'Philips PW1100' _diffrn_measurement_method \q/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.70926 _diffrn_reflns_av_R_equivalents 0.021 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 2261 _diffrn_reflns_theta_max 60 _diffrn_standards_decay_% 2 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.368 _exptl_absorpt_correction_type none _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.444 _exptl_crystal_density_meas 1.415 _exptl_crystal_description plate _exptl_crystal_size_max 0.76 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.183 _refine_diff_density_min -0.164 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.12 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 107 _refine_ls_number_reflns 1008 _refine_ls_R_factor_obs 0.030 _refine_ls_shift/esd_max 0.012 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/\s^2^(F)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.033 _reflns_number_observed 1008 _reflns_number_total 1831 _reflns_observed_criterion I>3\s(I) _cod_data_source_file sh1091.cif _cod_data_source_block sh1091_structure_1_of_1 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 681.6(4) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2010342 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 S1 .65343(6) .15550(10) .44851(5) .0491(4) N2 1.32222(2) -.6020(5) .3917(2) .0669(5) N3 .8534(3) -.6064(5) .2691(2) .0707(5) C4 .8421(2) .0648(4) .4763(2) .0356(4) C5 .8887(2) -.1266(5) .4311(2) .0383(4) C6 1.0445(2) -.2007(4) .4497(2) .0341(4) C7 1.0737(2) -.3975(4) .3959(2) .0370(4) C8 1.2174(3) -.5024(5) .3982(2) .0445(4) C9 .9514(3) -.5139(5) .3251(2) .0451(4) C10 .5593(3) -.0544(6) .3538(2) .0584(4) H11 .819(2) -.207(5) .3840(10) .015(6) H12 .603(3) -.026(5) .297(2) .030(6) H13 .575(3) -.209(6) .380(2) .037(6) H14 .454(3) -.013(6) .337(2) .037(6) 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 C4 S1 C10 . . 103.30(10) yes S1 C4 C5 . . 122.70(10) yes S1 C4 C6 . 3_756 119.1(2) yes C5 C4 C6 . 3_756 118.3(2) yes C4 C5 C6 . . 124.1(2) yes C4 C5 H11 . . 118.0(10) no C4 C6 C5 3_756 . 117.6(2) yes C4 C6 C7 3_756 . 125.4(2) yes C5 C6 C7 . . 117.00(10) yes C6 C7 C8 . . 128.20(10) yes C6 C7 C9 . . 119.6(2) yes C8 C7 C9 . . 112.1(2) yes N2 C8 C7 . . 172.3(3) yes N3 C9 C7 . . 179.5(3) yes S1 C10 H12 . . 107.0(10) no S1 C10 H13 . . 107(2) no S1 C10 H14 . . 106(2) no H12 C10 H13 . . 114(3) no H12 C10 H14 . . 112(2) no H13 C10 H14 . . 110(3) no 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 C4 . . 1.737(2) yes S1 C10 . . 1.788(3) yes N2 C8 . . 1.131(3) yes N3 C9 . . 1.135(3) yes C4 C5 . . 1.353(3) yes C4 C6 . 3_756 1.453(3) yes C5 C6 . . 1.438(3) yes C5 H11 . . 0.90(2) no C6 C7 . . 1.384(3) yes C7 C8 . . 1.430(3) yes C7 C9 . . 1.426(3) yes C10 H12 . . 1.02(3) no C10 H13 . . 0.91(3) no C10 H14 . . 0.96(3) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 58569910