<i>fac</i>-Triazido(2,2'-bipyridine-<i>N</i>,<i>N</i>')(pyridine-<i>N</i>)cobalt(III)
Zhong-Ning Chen; Alvin Siu; Cheng-Yong Su; Ian Williams; Bei-Sheng Kang; Acta Crystallographica Section C 54 (1998) 479–481; doi:10.1107/S0108270197016375

data_2007190
_publ_section_title
<i>fac</i>-Triazido(2,2'-bipyridine-<i>N</i>,<i>N</i>')(pyridine-<i>N</i>)cobalt(III)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              479
_journal_page_last               481
_journal_paper_doi               10.1107/S0108270197016375
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Co(N3)3(C10 H8 N2)(C5 H5 N)]'
_chemical_formula_sum            'C15 H13 Co N12'
_chemical_formula_weight         420.30
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'IUCr checking CIFGEN version 0.21 19-01-97'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.049(4)
_cell_length_b                   9.0430(10)
_cell_length_c                   15.956(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      10
_cell_volume                     3532.7(8)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Siemens
_diffrn_measurement_method       \w/2\q_(speed_4-60\%_min^-1^_in_\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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7201
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_obs          .0351
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0435P)^2^+0.5578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0410
_refine_ls_wR_factor_obs         .0357
_reflns_number_observed          2639
_reflns_number_total             3620
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1361.cif
_cod_data_source_block           qin1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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^)+(0.0435P)^2^+0.5578P] 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^)+(0.0435P)^2^+0.5578P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2007190