Bis{4-chloro-<i>N</i>'-[phenyl(2-pyridyl)methylidene]benzohydrazidato-κ^2^<i>N</i>',<i>O</i>}cobalt(III) nitrate methanol disolvate
Wu, Genhua; Ye, Hui; Wu, Dayu; Acta Crystallographica Section E 66 (2010) m1121–; doi:10.1107/S1600536810032241

data_2227982
_publ_section_title
;
 Bis{4-chloro-<i>N</i>'-[phenyl(2-pyridyl)methylidene]benzohydrazidato-\k^2^<i>N</i>',<i>O</i>}cobalt(III)
 nitrate methanol disolvate
;
_journal_coeditor_code           SI2285
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1121
_journal_paper_doi               10.1107/S1600536810032241
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C19 H13 Cl N3 O)2] N O3, 2C H4 O'
_chemical_formula_moiety         'C38 H26 Cl2 Co N6 O2 + , N O3 - , 2C H4 O'
_chemical_formula_sum            'C40 H34 Cl2 Co N7 O7'
_chemical_formula_weight         854.57
_chemical_name_systematic
;
Bis{4-chloro-<i>N</i>'-[phenyl(2-
pyridyl)methylidene]benzohydrazidato}cobalt(III)
nitrate methanol disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.031(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.914(8)
_cell_length_b                   17.423(11)
_cell_length_c                   17.451(11)
_cell_measurement_reflns_used    6478
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.787
_cell_measurement_theta_min      2.021
_cell_volume                     3921(4)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18168
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0912P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                4829
_reflns_number_total             6859
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2285.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227982
_cod_database_fobs_code          2227982