Bis[(2-pyridyl)(2-pyridylamino)methanolato]cobalt(III) perchlorate: a consequence of cobalt ion-assisted oxidative deamination of a tris(pyridyl)aminal ligand
Adams, Harry; Shongwe, Musa S.; Al-Bahri, Ibtisam; Al-Busaidi, Eiman; Morris, Michael J.; Acta Crystallographica Section C 61 (2005) m497–m500; doi:10.1107/S0108270105033913

data_2015133
_publ_section_title
;
 Bis[(2-pyridyl)(2-pyridylamino)methanolato]cobalt(III) perchlorate: a
 consequence of cobalt ion-assisted oxidative deamination of a
 tris(pyridyl)aminal ligand
;
_journal_coeditor_code           FA1161
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m497
_journal_page_last               m500
_journal_paper_doi               10.1107/S0108270105033913
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C11 H10 N3 O)2] Cl O4'
_chemical_formula_moiety         'C22 H20 Co N6 O2 +, Cl O4 -'
_chemical_formula_sum            'C22 H20 Cl Co N6 O6'
_chemical_formula_weight         558.82
_chemical_name_systematic
;
Bis[(2-pyridyl)(2-pyridylamino)methanolato]cobalt(III) perchlorate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 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                   14.802(3)
_cell_length_b                   8.6144(18)
_cell_length_c                   17.832(4)
_cell_measurement_reflns_used    1903
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.28
_cell_volume                     2273.8(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23722
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.8970
_exptl_absorpt_correction_T_min  0.7559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.331
_refine_diff_density_min         -0.455
_refine_ls_abs_structure_details 'Flack (1983), 2431 Friedel pairs'
_refine_ls_abs_structure_Flack   0.11(2)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5164
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0599
_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^)+(0.0829P)^2^+2.3180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                4598
_reflns_number_total             5164
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1161.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2015133
_cod_database_fobs_code          2015133