1-(2-Bromo-5-methoxybenzoyl)thiosemicarbazide
Sarojini, B. K.; Narayana, B.; Veena, K.; Yathirajan, H. S.; Bolte, Michael; Acta Crystallographica Section E 63 (2007) o3844–o3845; doi:10.1107/S1600536807039803

data_2215208
_publ_section_title
;
 1-(2-Bromo-5-methoxybenzoyl)thiosemicarbazide
;
_journal_coeditor_code           LH2477
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3844
_journal_page_last               o3845
_journal_paper_doi               10.1107/S1600536807039803
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H10 Br N3 O2 S'
_chemical_formula_moiety         'C9 H10 Br N3 O2 S'
_chemical_formula_sum            'C9 H10 Br N3 O2 S'
_chemical_formula_weight         304.17
_chemical_name_systematic
;
1-(2-Bromo-5-methoxybenzoyl)thiosemicarbazide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.531(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6156(17)
_cell_length_b                   7.7312(15)
_cell_length_c                   9.8876(9)
_cell_measurement_reflns_used    10030
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.7
_cell_volume                     1180.5(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA [Or X-RED?]'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDSII two-circle'
_diffrn_measurement_method       \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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10501
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.83
_diffrn_reflns_theta_min         3.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.648
_exptl_absorpt_correction_T_max  0.4747
_exptl_absorpt_correction_T_min  0.4392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.563
_refine_ls_extinction_coef       0.0071(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.1127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                1931
_reflns_number_total             2266
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2477.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215208
_cod_database_fobs_code          2215208