Crystal structure of 4,6-diamino-2-(methylsulfanyl)pyridine-3-carbonitrile
Mohamed, Shaaban K.; Knight, Kyle S.; Akkurt, Mehmet; Hussein, Bahgat R. M.; Albayati, Mustafa R.; Acta Crystallographica Section E 71 (2015) o197–o198; doi:10.1107/S2056989015003114

data_2240735
_publ_section_title
;
 Crystal structure of
 4,6-diamino-2-(methylsulfanyl)pyridine-3-carbonitrile
;
_journal_coeditor_code           IS5390
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o197
_journal_page_last               o198
_journal_paper_doi               10.1107/S2056989015003114
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C7 H8 N4 S'
_chemical_formula_moiety         'C7 H8 N4 S'
_chemical_formula_sum            'C7 H8 N4 S'
_chemical_formula_weight         180.23
_chemical_name_systematic
;
4,6-Diamino-2-(methylsulfanyl)pyridine-3-carbonitrile
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0863(7)
_cell_length_b                   12.698(2)
_cell_length_c                   13.069(2)
_cell_measurement_reflns_used    3713
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.9839
_cell_measurement_theta_min      2.2331
_cell_volume                     844.1(2)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'XOS X-beam microfocus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9083
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_correction_T_min  0.8327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.129
_refine_ls_abs_structure_details
;
Flack (1983)
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1487
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0294P)^2^+0.1689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                1353
_reflns_number_total             1487
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5390sup1.cif
_cod_data_source_block           I
_cod_database_code               2240735
_cod_database_fobs_code          2240735