4-[2-(4-Bromophenyl)hydrazinylidene]-3-methyl-5-oxo-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
Fun, Hoong-Kun; Hemamalini, Madhukar; Shetty, Shobhitha; Kalluraya, BalaKrishna; Acta Crystallographica Section E 67 (2011) o2570–; doi:10.1107/S1600536811034726

data_2231977
_publ_section_title
;
 4-[2-(4-Bromophenyl)hydrazinylidene]-3-methyl-5-oxo-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
;
_journal_coeditor_code           LH5323
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2570
_journal_paper_doi               10.1107/S1600536811034726
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H10 Br N5 O S'
_chemical_formula_moiety         'C11 H10 Br N5 O S'
_chemical_formula_sum            'C11 H10 Br N5 O S'
_chemical_formula_weight         340.21
_chemical_name_systematic
;
4-[2-(4-Bromophenyl)hydrazinylidene]-3-methyl-5-oxo-4,5-dihydro-
1<i>H</i>-pyrazole-1-carbothioamide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.907(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.6080(18)
_cell_length_b                   11.6686(8)
_cell_length_c                   9.0823(6)
_cell_measurement_reflns_used    4204
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.88
_cell_volume                     2681.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15576
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.221
_exptl_absorpt_correction_T_max  0.6089
_exptl_absorpt_correction_T_min  0.3058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.754
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+2.3027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                2776
_reflns_number_total             3869
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5323.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2231977
_cod_database_fobs_code          2231977