4-Chloro-<i>N</i>'-[(<i>Z</i>)-4-(dimethylamino)benzylidene]benzohydrazide monohydrate
Fun, Hoong-Kun; Patil, P. S.; Jebas, Samuel Robinson; Sujith, K. V.; Kalluraya, B.; Acta Crystallographica Section E 64 (2008) o1594–o1595; doi:10.1107/S1600536808022861

data_2218951
_publ_section_title
;
 4-Chloro-<i>N</i>'-[(<i>Z</i>)-4-(dimethylamino)benzylidene]benzohydrazide
 monohydrate
;
_journal_coeditor_code           CI2637
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1594
_journal_page_last               o1595
_journal_paper_doi               10.1107/S1600536808022861
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H16 Cl N3 O, H2 O'
_chemical_formula_moiety         'C16 H16 Cl N3 O, H2 O'
_chemical_formula_sum            'C16 H18 Cl N3 O2'
_chemical_formula_weight         319.78
_chemical_name_common
;
4-Chloro-<i>N</i>'-[(<i>Z</i>)-4-(dimethylamino)benzylidene]benzohydrazide
monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.44180(10)
_cell_length_b                   6.93440(10)
_cell_length_c                   33.8083(7)
_cell_measurement_reflns_used    1906
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.41
_cell_volume                     1510.22(4)
_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 (Sheldrick, 2008) 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'
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            12336
_diffrn_reflns_theta_full        30.14
_diffrn_reflns_theta_max         30.14
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_correction_T_min  0.9212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.342
_refine_ls_abs_structure_details 'Flack (1983), 1724 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.14(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4311
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       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^)+(0.0492P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                3301
_reflns_number_total             4311
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2637.cif
_cod_data_source_block           I
_cod_database_code               2218951
_cod_database_fobs_code          2218951