6-Chloro-<i>N</i>'-(3,5-dibromo-2-hydroxybenzylidene)nicotinohydrazide
Shan-Shan Huang; Qin Zhou; Yun-Peng Diao; Acta Crystallographica Section E 63 (2007) o4659–o4659; doi:10.1107/S1600536807056395

data_2216785
_publ_section_title
;
 6-Chloro-<i>N</i>'-(3,5-dibromo-2-hydroxybenzylidene)nicotinohydrazide
;
_journal_coeditor_code           SJ2413
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4659
_journal_page_last               o4659
_journal_paper_doi               10.1107/S1600536807056395
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H8 Br2 Cl N3 O2'
_chemical_formula_moiety         'C13 H8 Br2 Cl N3 O2'
_chemical_formula_sum            'C13 H8 Br2 Cl N3 O2'
_chemical_formula_weight         433.49
_chemical_name_systematic
;
6-Chloro-<i>N</i>'-(3,5-dibromo-2-hydroxybenzylidene)nicotinohydrazide
;
_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                101.98(3)
_cell_angle_beta                 90.88(3)
_cell_angle_gamma                98.93(3)
_cell_formula_units_Z            2
_cell_length_a                   4.9400(10)
_cell_length_b                   8.0750(16)
_cell_length_c                   18.598(4)
_cell_measurement_reflns_used    1135
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.4
_cell_volume                     716.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6137
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.853
_exptl_absorpt_correction_T_max  0.3114
_exptl_absorpt_correction_T_min  0.2560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3160
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                2003
_reflns_number_total             3160
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2413.cif
_cod_data_source_block           I
_cod_database_code               2216785
_cod_database_fobs_code          2216785