4-(5-Bromo-2-hydroxybenzoyl)thiosemicarbazide
Long-Fei Jin; Acta Crystallographica Section E 63 (2007) o3465–o3465; doi:10.1107/S1600536807033211

data_2214786
_publ_section_title
;
 4-(5-Bromo-2-hydroxybenzoyl)thiosemicarbazide
;
_journal_coeditor_code           LH2450
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3465
_journal_page_last               o3465
_journal_paper_doi               10.1107/S1600536807033211
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H8 Br N3 O2 S'
_chemical_formula_moiety         'C8 H8 Br N3 O2 S'
_chemical_formula_sum            'C8 H8 Br N3 O2 S'
_chemical_formula_weight         290.14
_chemical_name_systematic
;
4-(5-Bromo-2-hydroxybenzoyl)thiosemicarbazide
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.341(2)
_cell_angle_beta                 91.787(2)
_cell_angle_gamma                103.660(2)
_cell_formula_units_Z            2
_cell_length_a                   4.4937(5)
_cell_length_b                   8.6731(10)
_cell_length_c                   14.4036(17)
_cell_measurement_reflns_used    1175
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.47
_cell_volume                     533.06(11)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3551
_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    4.034
_exptl_absorpt_correction_T_max  0.5469
_exptl_absorpt_correction_T_min  0.4220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.615
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1896
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0918P)^2^+0.5449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                1492
_reflns_number_total             1896
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2450.cif
_cod_data_source_block           I
_cod_database_code               2214786
_cod_database_fobs_code          2214786