Crystal structure of 4,6-diamino-2-sulfanylidene-1,2-dihydropyridine-3-carbonitrile
Mohamed, Shaaban K.; Akkurt, Mehmet; Singh, Kuldip; Hussein, Bahgat R. M.; Albayati, Mustafa R.; Acta Crystallographica Section E 70 (2014) o993–o994; doi:10.1107/S1600536814018029

data_2240705
_publ_section_title
;
 Crystal structure of
 4,6-diamino-2-sulfanylidene-1,2-dihydropyridine-3-carbonitrile
;
_journal_coeditor_code           HG5399
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o993
_journal_page_last               o994
_journal_paper_doi               10.1107/S1600536814018029
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C6 H6 N4 S'
_chemical_formula_moiety         'C6 H6 N4 S'
_chemical_formula_sum            'C6 H6 N4 S'
_chemical_formula_weight         166.21
_chemical_name_systematic
;
4,6-Diamino-2-sulfanylidene-1,2-dihydropyridine-3-carbonitrile
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.252(8)
_cell_length_b                   4.3670(14)
_cell_length_c                   12.523(4)
_cell_measurement_reflns_used    748
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.41
_cell_measurement_theta_min      2.25
_cell_volume                     1435.7(8)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'SMART (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX 2000 CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1373
_diffrn_reflns_av_sigmaI/netI    0.1623
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11662
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS: Bruker, 2011)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.339
_refine_ls_abs_structure_details 'Flack (1983), <b>???? Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.01(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3412
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0641
_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^)+(0.0282P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                2027
_reflns_number_total             3412
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5399sup1.cif
_cod_data_source_block           I
_cod_database_code               2240705
_cod_database_fobs_code          2240705