<i>N</i>'-[(<i>Z</i>)-4-(Dimethylamino)benzylidene]-4-nitrobenzohydrazide monohydrate
Fun, Hoong-Kun; Jebas, Samuel Robinson; Sujith, K. V.; Patil, P. S.; Kalluraya, B.; Acta Crystallographica Section E 64 (2008) o1907–o1908; doi:10.1107/S1600536808028328

data_2219637
_publ_section_title
;
 <i>N</i>'-[(<i>Z</i>)-4-(Dimethylamino)benzylidene]-4-nitrobenzohydrazide
 monohydrate
;
_journal_coeditor_code           IS2331
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1907
_journal_page_last               o1908
_journal_paper_doi               10.1107/S1600536808028328
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H16 N4 O3 , H2 O'
_chemical_formula_moiety         'C16 H16 N4 O3 , H2 O'
_chemical_formula_sum            'C16 H18 N4 O4'
_chemical_formula_weight         330.34
_chemical_name_common
;
4-chloro-N'-{(1Z)-[4-(dimethylamino)phenyl]
methylene}4-nitrobenzohydrazide
;
_chemical_name_systematic
;
N'-[(<i>Z</i>)-4-(Dimethylamino)benzylene]-4-nitrobenzohydrazide
monohydrate
;
_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           SHELXL97
_cell_angle_alpha                92.113(2)
_cell_angle_beta                 90.918(2)
_cell_angle_gamma                107.8160(10)
_cell_formula_units_Z            4
_cell_length_a                   6.5866(2)
_cell_length_b                   7.1337(2)
_cell_length_c                   34.4059(12)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      2.21
_cell_volume                     1537.42(8)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            52996
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         0.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         11039
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0736P)^2^+0.5006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1553
_reflns_number_gt                8656
_reflns_number_total             11039
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2331.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2219637
_cod_database_fobs_code          2219637