Sodium <i>trans</i>-dicyano[<i>N</i>,<i>N</i>'-1,2-phenylenebis(2-pyridinecarboxamido)]cobaltate(III)
Wong, W.-T.; Che, C.-M.; Acta Crystallographica Section C 50 (1994) 1407–1409; doi:10.1107/S0108270194002076

data_2010052
_publ_section_title
;Sodium
 <i>trans</i>-dicyano[<i>N</i>,<i>N</i>'-1,2-phenylenebis(2-pyridinecarboxamido)]cobaltate(III)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1407
_journal_page_last               1409
_journal_paper_doi               10.1107/S0108270194002076
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C20 H12 Co1 N6 Na1 O2'
_chemical_formula_sum            'C20 H12 Co N6 Na O2'
_chemical_formula_weight         450.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 101.670(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.9870(10)
_cell_length_b                   14.090(3)
_cell_length_c                   15.543(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292
_cell_measurement_theta_max      22
_cell_measurement_theta_min      10
_cell_volume                     1927.5(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7878
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.94
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_density_meas      1.55
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.20
_refine_ls_goodness_of_fit_obs   0.956
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2995
_refine_ls_R_factor_obs          0.024
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[\s^2^(F~o~^2^)+(0.04F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          2995
_reflns_number_total             3952
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            mu1091.cif
_cod_data_source_block           mu1091_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'4F~o~^2^/[\s^2^(F~o~^2^)+(0.04F~o~^2^)^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^)+(0.04F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1927.8(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C20 H12 Co1 N6 Na1 O2'
_cod_database_code               2010052