<i>N</i>'-[(<i>E</i>)-4-Bromobenzylidene]pyrazine-2-carbohydrazide
Hameed, Shahid; Ahmad, Mushtaq; Tahir, M. Nawaz; Shah, Muhammad Abdullah; Shad, Hazoor Ahmad; Acta Crystallographica Section E 69 (2013) o1141–; doi:10.1107/S1600536813016917

data_2238166
_publ_section_title
;
 <i>N</i>'-[(<i>E</i>)-4-Bromobenzylidene]pyrazine-2-carbohydrazide
;
_journal_coeditor_code           GK2580
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1141
_journal_paper_doi               10.1107/S1600536813016917
_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>)-4-Bromobenzylidene]pyrazine-2-carbohydrazide
;
_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                83.273(7)
_cell_angle_beta                 80.086(7)
_cell_angle_gamma                72.440(6)
_cell_formula_units_Z            2
_cell_length_a                   5.8947(9)
_cell_length_b                   7.6941(12)
_cell_length_c                   14.029(2)
_cell_measurement_reflns_used    1403
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.06
_cell_volume                     596.13(16)
_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 8.10
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.963
_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  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7382
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.049
_diffrn_reflns_theta_min         1.477
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.440
_exptl_absorpt_correction_T_max  0.503
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.300
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                1403
_reflns_number_total             2529
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2580.cif
_cod_data_source_block           I
_cod_original_cell_volume        596.11(16)
_cod_database_code               2238166
_cod_database_fobs_code          2238166