4-Dimethylamino-<i>N</i>'-(4-nitrobenzylidene)benzohydrazide methanol monosolvate
Zhang, Xiyue; Fu, Xiaobo; Tan, Langzhu; Wang, Chaixia; Fan, Weixing; Acta Crystallographica Section E 68 (2012) o2828–; doi:10.1107/S1600536812037063

data_2236158
_publ_section_title
;
 4-Dimethylamino-<i>N</i>'-(4-nitrobenzylidene)benzohydrazide methanol
 monosolvate
;
_journal_coeditor_code           CV5333
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2828
_journal_paper_doi               10.1107/S1600536812037063
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H16 N4 O3, C H4 O'
_chemical_formula_moiety         'C16 H16 N4 O3, C H4 O'
_chemical_formula_sum            'C17 H20 N4 O4'
_chemical_formula_weight         344.37
_chemical_name_systematic
;
4-Dimethylamino-<i>N</i>'-(4-nitrobenzylidene)benzohydrazide methanol
monosolvate
;
_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                72.279(2)
_cell_angle_beta                 83.444(2)
_cell_angle_gamma                73.984(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6621(12)
_cell_length_b                   10.6685(17)
_cell_length_c                   13.3437(13)
_cell_measurement_reflns_used    2473
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.5
_cell_volume                     867.9(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6198
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9783
_exptl_absorpt_correction_T_min  0.9718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3140
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0575
_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^)+(0.1182P)^2^+0.1132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.2083
_reflns_number_gt                2082
_reflns_number_total             3140
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5333.cif
_cod_data_source_block           I
_cod_database_code               2236158
_cod_database_fobs_code          2236158