Tetrabutylammonium Tetracyanocobaltate(II) Dioxygen Carriers
Ingrid K. Meier; Ronald M. Pearlstein; Dorai Ramprasad; Guido P. Pez; Inorganic Chemistry 36 (1997) 1707–1714; doi:10.1021/ic9608004

data_4323369
_publ_section_title
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 Tetrabutylammonium Tetracyanocobaltate(II) Dioxygen Carriers
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1707
_journal_page_last               1714
_journal_paper_doi               10.1021/ic9608004
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C41 H77 Co N7'
_chemical_formula_weight         363.5
_chemical_name_systematic
;
 ?
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_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.024(3)
_cell_length_b                   21.886(8)
_cell_length_c                   23.184(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4579(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1115
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3422
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.08
_exptl_crystal_density_diffrn    1.015
_exptl_crystal_F_000             1596
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.383
_refine_ls_goodness_of_fit_obs   1.715
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.383
_refine_ls_restrained_S_obs      1.715
_refine_ls_R_factor_all          0.2122
_refine_ls_R_factor_obs          0.1013
_refine_ls_shift/esd_max         0.118
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3022
_refine_ls_wR_factor_obs         0.2523
_reflns_number_observed          1334
_reflns_number_total             3087
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9608004.cif
_cod_data_source_block           airi
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        4578.6(27)
_cod_database_code               4323369