5-Bromo-2-hydroxybenzaldehyde thiosemicarbazone
Kargar, Hadi; Kia, Reza; Akkurt, Mehmet; Büyükgüngör, Orhan; Acta Crystallographica Section E 66 (2010) o2999–; doi:10.1107/S1600536810043357

data_2227583
_publ_section_title
;
 5-Bromo-2-hydroxybenzaldehyde thiosemicarbazone
;
_journal_coeditor_code           HB5704
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2999
_journal_paper_doi               10.1107/S1600536810043357
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C8 H8 Br N3 O S'
_chemical_formula_moiety         'C8 H8 Br N3 O S'
_chemical_formula_sum            'C8 H8 Br N3 O S'
_chemical_formula_weight         274.14
_chemical_name_systematic
;
5-Bromo-2-hydroxybenzaldehyde thiosemicarbazone
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.4564(2)
_cell_length_b                   8.3515(3)
_cell_length_c                   27.7153(14)
_cell_measurement_reflns_used    17874
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      1.47
_cell_volume                     1031.50(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0226
_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       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9532
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.62
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    4.157
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.289
_refine_ls_abs_structure_details 'Flack (1983), with 744 Freidel pairs'
_refine_ls_abs_structure_Flack   0.477(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1934
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0281P)^2^+0.5533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                1782
_reflns_number_total             1934
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5704.cif
_cod_data_source_block           I
_cod_database_code               2227583
_cod_database_fobs_code          2227583