Magnetic Behavior of Odd- and Even-Electron Metal Carbonyl Clusters: The Case Study of [Co8Pt4C2(CO)24]n- (n = 1, 2) Carbide Cluster
Cristina Femoni; Maria Carmela Iapalucci; Giuliano Longoni; Joanna Wolowska; Stefano Zacchini; Piero Zanello; Serena Fedi; Mauro Riccò; Daniele Pontiroli; Marcello Mazzani; Journal of the American Chemical Society 132 (2010) 2919–2927; doi:10.1021/ja907608c

data_4101986
_publ_section_title
;
 Magnetic Behavior of Odd- and Even-Electron Metal Carbonyl Clusters: The
 Case Study of [Co8Pt4C2(CO)24]n- (n = 1, 2) Carbide Cluster
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2919
_journal_page_last               2927
_journal_paper_doi               10.1021/ja907608c
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C36 H16 Co8 N O24 Pt4'
_chemical_formula_weight         2098.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 104.8140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.0519(13)
_cell_length_b                   11.7160(8)
_cell_length_c                   11.4645(8)
_cell_measurement_reflns_used    7021
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.873
_cell_measurement_theta_min      2.2115
_cell_volume                     2474.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14331
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    13.946
_exptl_absorpt_correction_T_max  0.2854
_exptl_absorpt_correction_T_min  0.1494
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1918
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3094
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+8.9230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                2706
_reflns_number_total             3094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja907608c_si_002.cif
_cod_data_source_block           c2m
_cod_database_code               4101986