Bis[di-2-pyridylmethanediolato(1–)-<i>N</i>,<i>O</i>,<i>N</i>']cobalt(III) Perchlorate Trihydrate
Tong, Ming-Liang; Yang, Guang; Chen, Xiao-Ming; Ng, Seik Weng; Acta Crystallographica Section C 54 (1998) 217–219; doi:10.1107/S0108270197013358

data_2007024
_publ_section_title
;
 Bis[di-2-pyridylmethanediolato(1--)-<i>N</i>,<i>O</i>,<i>N</i>']cobalt(III)
 Perchlorate Trihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              217
_journal_page_last               219
_journal_paper_doi               10.1107/S0108270197013358
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Co(C11 H9 N2 O2 )2] (Cl O4) , 3H2 O'
_chemical_formula_sum            'C22 H24 Cl Co N4 O11'
_chemical_formula_weight         614.83
_chemical_name_systematic
;
Bis(di-2-pyridyl-1-hydroxymethoxy)cobalt(III) Perchlorate Trihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                91.988(5)
_cell_angle_beta                 108.291(5)
_cell_angle_gamma                95.861(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6342(3)
_cell_length_b                   11.6080(5)
_cell_length_c                   13.3840(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      12.0
_cell_volume                     1263.82(12)
_computing_cell_refinement       'CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf Nonius Delft, 1988)'
_computing_data_reduction        'Xtal3.0 (Hall & Stewart, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w scan'
_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  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4760
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4435
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.093
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_obs          .0325
_refine_ls_shift/esd_max         0.098
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.9800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0826
_refine_ls_wR_factor_obs         .0778
_reflns_number_observed          3838
_reflns_number_total             4435
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ln1036.cif
_cod_data_source_block           cobpt
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.9800P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.9800P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1263.80(10)
_cod_database_code               2007024