Bis(4-aminopyridine){2,2'-[1,2-phenylenebis(nitrilomethanylylidene)]diphenolato}cobalt(III) nitrate
Dharmalingam, Sivanesan; Yoon, Sungho; Acta Crystallographica Section E 69 (2013) m495–m496; doi:10.1107/S1600536813020953

data_2238548
_publ_section_title
;
 Bis(4-aminopyridine){2,2'-[1,2-phenylenebis(nitrilomethanylylidene)]diphenolato}cobalt(III)
 nitrate
;
_journal_coeditor_code           RZ5078
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m495
_journal_page_last               m496
_journal_paper_doi               10.1107/S1600536813020953
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C20 H14 N2 O2) (C5 H6 N2)2] N O3'
_chemical_formula_moiety         'C30 H26 Co N6 O2 +, N O3 -'
_chemical_formula_sum            'C30 H26 Co N7 O5'
_chemical_formula_weight         623.51
_chemical_name_systematic
'Bis(4-aminopyridine){2,2'-[1,2-phenylenebis(nitrilomethanylylidene)]diphenolato}cobalt(III) nitrate'
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.14(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.072(3)
_cell_length_b                   15.136(3)
_cell_length_c                   17.192(6)
_cell_measurement_reflns_used    2630
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.33
_cell_volume                     2781.6(15)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2000)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2000)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (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 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  0.1103
_diffrn_reflns_av_sigmaI/netI    0.2231
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20500
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.695
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.707
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6917
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.707
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                2486
_reflns_number_total             6917
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz5078.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238548
_cod_database_fobs_code          2238548