2-Isonicotinoyl-<i>N</i>-phenylhydrazinecarbothioamide dimethylformamide hemisolvate
Zhao, Pei-Hua; Jiang, Shao-Liang; Acta Crystallographica Section E 67 (2011) o1081–; doi:10.1107/S1600536811011950

data_2229993
_publ_section_title
;
 2-Isonicotinoyl-<i>N</i>-phenylhydrazinecarbothioamide
 dimethylformamide hemisolvate
;
_journal_coeditor_code           HB5821
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1081
_journal_paper_doi               10.1107/S1600536811011950
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '2C13 H12 N4 O S, C3 H7 N O'
_chemical_formula_moiety         '2(C13 H12 N4 O S), C3 H7 N O'
_chemical_formula_sum            'C14.5 H15.5 N4.5 O1.5 S'
_chemical_formula_weight         308.87
_chemical_name_systematic
;
2-Isonicotinoyl-<i>N</i>-phenylhydrazinecarbothioamide
dimethylformamide hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.350(6)
_cell_angle_beta                 91.831(6)
_cell_angle_gamma                96.454(4)
_cell_formula_units_Z            8
_cell_length_a                   9.901(3)
_cell_length_b                   16.583(5)
_cell_length_c                   18.610(5)
_cell_measurement_reflns_used    8688
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      1.3
_cell_volume                     2991.9(15)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure  (Rigaku/MSC, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28071
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.623
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         10511
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+1.5860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                8262
_reflns_number_total             10511
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5821.cif
_cod_data_source_block           I
_cod_original_cell_volume        2991.8(15)
_cod_database_code               2229993
_cod_database_fobs_code          2229993