Electron Transfer and CO Addition to Polynitrido Cobalt Carbonyl Clusters: Parallel Pathways for Conversion of the [Co10N2(CO)19]4- Anion to the Novel [Co11N2(CO)21]3- Anion
Alessandro Fumagalli; Paola Ulivieri; Michela Costa; Ornella Crispu; Roberto Della Pergola; Fabrizia Fabrizi de Biani; Franco Laschi; Piero Zanello; Piero Macchi; Angelo Sironi; Inorganic Chemistry 43 (2004) 2125–2131; doi:10.1021/ic035133a

data_4310723
_publ_section_title
;
 Electron Transfer and CO Addition to Polynitrido Cobalt Carbonyl
 Clusters: Parallel Pathways for Conversion of the [Co10N2(CO)19]4- Anion
 to the Novel [Co11N2(CO)21]3- Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2125
_journal_page_last               2131
_journal_paper_doi               10.1021/ic035133a
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C53 H72 Co11 Cs N4 O21'
_chemical_formula_weight         1882.29
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.072(5)
_cell_angle_beta                 81.041(5)
_cell_angle_gamma                64.237(5)
_cell_formula_units_Z            2
_cell_length_a                   12.359(5)
_cell_length_b                   13.438(5)
_cell_length_c                   24.389(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3597(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_av_sigmaI/netI    0.1528
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            49587
_diffrn_reflns_theta_full        29.10
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    3.031
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       0.0044(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         17419
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1667
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.210
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                7620
_reflns_number_total             17419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035133asi20030930_084457_2.cif
_cod_data_source_block           4b
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-11

The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4310723