2-Sulfanylidene-1,3-dithiolo[4,5-<i>b</i>]pyrazine-5,6-dicarbonitrile
Tomura, Masaaki; IUCrData 2 (2017) x171023–; doi:10.1107/S2414314617010239

data_1546691
_publ_section_title
;
 2-Sulfanylidene-1,3-dithiolo[4,5-<i>b</i>]pyrazine-5,6-dicarbonitrile
;
_journal_coeditor_code           WM4053
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x171023
_journal_paper_doi               10.1107/S2414314617010239
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C7 N4 S3'
_chemical_formula_moiety         'C7 N4 S3'
_chemical_formula_sum            'C7 N4 S3'
_chemical_formula_weight         236.29
_chemical_name_systematic
;
2-Sulfanylidene-1,3-dithiolo[4,5-<i>b</i>]pyrazine-5,6-dicarbonitrile
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1657(15)
_cell_length_b                   7.0875(19)
_cell_length_c                   20.883(6)
_cell_measurement_reflns_used    3015
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      2.0
_cell_volume                     912.6(4)
_computing_cell_refinement
;
CrystalClear (Rigaku/MSC, 2006)
;
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2006)
;
_computing_data_reduction
;
CrystalClear (Rigaku/MSC, 2006)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8289
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.819
_diffrn_reflns_theta_min         1.950
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.346
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 803 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.1364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                2314
_reflns_number_total             2561
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4053sup1.cif
_cod_data_source_block           I
_cod_database_code               1546691
_cod_database_fobs_code          1546691
_shelx_estimated_absorpt_t_min   0.802
_shelx_estimated_absorpt_t_max   0.963
_shelx_hkl_checksum              12263
_shelx_res_checksum              33761