Mixed Co-Rh Nitrido-Encapsulated Carbonyl Clusters. Synthesis, Solid-State Structure, and Electrochemical/EPR Characterization of the Anions [Co10Rh(N)2(CO)21]3-, [Co10Rh2(N)2(CO)24]2-, and [Co11Rh(N)2(CO)24]2-
Michela Costa; Roberto Della Pergola; Alessandro Fumagalli; Franco Laschi; Serena Losi; Piero Macchi; Angelo Sironi; Piero Zanello; Inorganic Chemistry 46 (2007) 552–560; doi:10.1021/ic0608288

data_4306853
_publ_section_title
;
Mixed Co-Rh Nitrido-Encapsulated Carbonyl Clusters. Synthesis,
Solid-State Structure, and Electrochemical/EPR Characterization of the
Anions [Co10Rh(N)2(CO)21]3-, [Co10Rh2(N)2(CO)24]2-, and [Co11Rh(N)2(CO)24]2-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              552
_journal_page_last               560
_journal_paper_doi               10.1021/ic0608288
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C40 H40 Co10 N4 O24 Rh2'
_chemical_formula_weight         1755.88
_chemical_name_systematic
;
 ?
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-10-06T08:25:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 108.500(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   12.020(5)
_cell_length_b                   18.370(5)
_cell_length_c                   12.840(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2688.7(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39676
_diffrn_reflns_theta_full        34.43
_diffrn_reflns_theta_max         34.43
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    3.676
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_size_rad          0.2
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         10827
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                7362
_reflns_number_total             10827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0608288si20060515_060827_2.cif
_cod_data_source_block           fu34
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrs' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               4306853