The cobalt(I) coenzyme B~12~ model complex [2,10-diethyl-3,9-dimethyl-1,4,8,11-tetraazaundeca-1,3,8,10-tetraene-1,11-diolato(1‒)](triphenylphosphine)cobalt(I)
Weakley, T.J.R.; Marks, J.; Finke, R.G.; Acta Crystallographica Section C 50 (1994) 1690–1692; doi:10.1107/S0108270194004300

data_2010171
_publ_section_title
;The cobalt(I) coenzyme B~12~ model complex
 [2,10-diethyl-3,9-dimethyl-1,4,8,11-tetraazaundeca-1,3,8,10-tetraene-1,11-diolato(1--)](triphenylphosphine)cobalt(I)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1690
_journal_page_last               1692
_journal_paper_doi               10.1107/S0108270194004300
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C31 H38 Co N4 O2 P'
_chemical_formula_weight         588.6
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 105.02(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.727(7)
_cell_length_b                   10.123(5)
_cell_length_c                   20.361(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      13
_cell_measurement_theta_min      11
_cell_volume                     2932(3)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4293
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  1.13
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Red-black
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_description       'Irregular prism'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.20
_refine_ls_goodness_of_fit_obs   1.40
_refine_ls_number_parameters     352
_refine_ls_number_reflns         2294
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I) + (0.02I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          2294
_reflns_number_total             4133
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ha1096.cif
_cod_data_source_block           ha1096_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/[\s^2^(I) +
(0.02I)^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^(I) + (0.02I)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2932(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C31 H38 Co1 N4 O2 P1'
_cod_database_code               2010171