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_4310722
_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            'C36 H42 Co11 N5 O22'
_chemical_formula_weight         1544.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.773(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.413(5)
_cell_length_b                   21.241(5)
_cell_length_c                   23.044(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5488(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            61243
_diffrn_reflns_theta_full        29.29
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    3.306
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         13769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          1.017
_refine_ls_shift/su_mean         0.234
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+15.5637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                8379
_reflns_number_total             13769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035133asi20030930_084457_1.cif
_cod_data_source_block           4a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-11
;
_cod_database_code               4310722