2-Bromo-5-methoxy-<i>N</i>'-[(<i>E</i>)-(2-nitrophenyl)methylene]benzohydrazide
Yathirajan, H. S.; Sarojini, B. K.; Narayana, B.; Sunil, K.; Bolte, Michael; Acta Crystallographica Section E 63 (2007) o2719–o2719; doi:10.1107/S1600536807020375

data_2213107
_publ_section_title
2-Bromo-5-methoxy-<i>N</i>'-[(<i>E</i>)-(2-nitrophenyl)methylene]benzohydrazide
_journal_coeditor_code           AT2279
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2719
_journal_page_last               o2719
_journal_paper_doi               10.1107/S1600536807020375
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H12 Br N3 O4'
_chemical_formula_moiety         'C15 H12 Br N3 O4'
_chemical_formula_sum            'C15 H12 Br N3 O4'
_chemical_formula_weight         378.19
_chemical_name_systematic
;
2-Bromo-5-methoxy-N'-[(E)-(2-nitrophenyl)methylene]benzohydrazide
;
_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                85.585(6)
_cell_angle_beta                 89.441(6)
_cell_angle_gamma                75.912(5)
_cell_formula_units_Z            4
_cell_length_a                   8.1611(6)
_cell_length_b                   9.0279(6)
_cell_length_c                   21.3467(15)
_cell_measurement_reflns_used    21874
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      2.5
_cell_volume                     1520.88(19)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDSII two-circle'
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22860
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.727
_exptl_absorpt_correction_T_max  0.4257
_exptl_absorpt_correction_T_min  0.4012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.816
_refine_ls_extinction_coef       0.0124(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0556P)^2^+0.1348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                5849
_reflns_number_total             7003
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2279.cif
_cod_data_source_block           I
_cod_original_cell_volume        1520.88(18)
_cod_database_code               2213107
_cod_database_fobs_code          2213107