<i>N</i>'-(4-Bromobenzylidene)isonicotinohydrazide
Li, Li-Min; Jian, Fang-Fang; Acta Crystallographica Section E 64 (2008) o2320–; doi:10.1107/S1600536808036271

data_2220043
_publ_section_title
;
 <i>N</i>'-(4-Bromobenzylidene)isonicotinohydrazide
;
_journal_coeditor_code           AT2659
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2320
_journal_paper_doi               10.1107/S1600536808036271
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C13 H10 Br N3 O'
_chemical_formula_moiety         'C13 H10 Br N3 O'
_chemical_formula_sum            'C13 H10 Br N3 O'
_chemical_formula_weight         304.15
_chemical_name_systematic
;
<i>N</i>'-(4-Bromobenzylidene)isonicotinohydrazide
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.512(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.715(9)
_cell_length_b                   6.517(3)
_cell_length_c                   10.126(5)
_cell_measurement_reflns_used    2167
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.29
_cell_measurement_theta_min      3.31
_cell_volume                     1229.3(10)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART 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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7721
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    3.334
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.553
_refine_ls_extinction_coef       0.0072(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0429P)^2^+0.1134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                1914
_reflns_number_total             2992
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2659.cif
_cod_data_source_block           I
_cod_original_cell_volume        1229.3(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220043
_cod_database_fobs_code          2220043