Bis[4-chloro-<i>N</i>'-(2-pyridylmethylidene)benzohydrazidato]cobalt(III) nitrate sesquihydrate
Wu, Dayu; Zhao, Yan; Ye, Hui; Wu, Genhua; Acta Crystallographica Section E 66 (2010) m1568–m1569; doi:10.1107/S160053681004612X

data_2228549
_publ_section_title
;
 Bis[4-chloro-<i>N</i>'-(2-pyridylmethylidene)benzohydrazidato]cobalt(III)
 nitrate sesquihydrate
;
_journal_coeditor_code           SI2290
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1568
_journal_page_last               m1569
_journal_paper_doi               10.1107/S160053681004612X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C13 H9 Cl N3 O)2] N O3, 1.5H2 O'
_chemical_formula_moiety         'C26 H18 Cl2 Co N6 O2 +, N O3 -, 1.5(H2 O)'
_chemical_formula_sum            'C26 H21 Cl2 Co N7 O6.5'
_chemical_formula_weight         665.33
_chemical_name_systematic
;
Bis[4-chloro-<i>N</i>'-(2-pyridylmethylidene)benzohydrazidato]cobalt(III)
nitrate sesquihydrate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_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                 94.196(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.198(10)
_cell_length_b                   10.876(7)
_cell_length_c                   18.553(13)
_cell_measurement_reflns_used    5210
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.246
_cell_measurement_theta_min      2.54
_cell_volume                     2857(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13702
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 1997)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5019
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0924P)^2^+0.4119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                3527
_reflns_number_total             5019
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2290.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C26 H21 Cl2 Co1 N7 O6.5'
_cod_database_code               2228549
_cod_database_fobs_code          2228549