<i>N</i>'-[(<i>E</i>)-3-Bromobenzylidene]pyrazine-2-carbohydrazide
Ahmad, Mushtaq; Hameed, Shahid; Tahir, M. Nawaz; Anwar, Muhammad; Israr, Muhammad; Acta Crystallographica Section E 69 (2013) o1635–; doi:10.1107/S1600536813027426

data_2238731
_publ_section_title
;
 <i>N</i>'-[(<i>E</i>)-3-Bromobenzylidene]pyrazine-2-carbohydrazide
;
_journal_coeditor_code           HB7147
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1635
_journal_paper_doi               10.1107/S1600536813027426
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H9 Br N4 O'
_chemical_formula_moiety         'C12 H9 Br N4 O'
_chemical_formula_sum            'C12 H9 Br N4 O'
_chemical_formula_weight         305.14
_chemical_name_systematic
;
<i>N</i>'-[(<i>E</i>)-3-Bromobenzylidene]pyrazine-2-carbohydrazide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
_cell_angle_beta                 104.379(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.4115(8)
_cell_length_b                   6.2128(3)
_cell_length_c                   27.5992(15)
_cell_measurement_reflns_used    1670
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      1.52
_cell_volume                     2393.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            9373
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         1.523
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.427
_exptl_absorpt_correction_T_max  0.506
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.339
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+1.0725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                1670
_reflns_number_total             2415
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7147.cif
_cod_data_source_block           I
_cod_database_code               2238731