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_4101987
_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            'C57.5 H52 Co8 N2 O26 Pt4'
_chemical_formula_weight         2438.81
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.7220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1326(4)
_cell_length_b                   30.3345(11)
_cell_length_c                   21.2296(8)
_cell_measurement_reflns_used    7866
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.8185
_cell_measurement_theta_min      2.291
_cell_volume                     7066.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0898
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            78839
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    9.785
_exptl_absorpt_correction_T_max  0.4124
_exptl_absorpt_correction_T_min  0.2579
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4588
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.810
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         15429
_refine_ls_number_restraints     479
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0607
_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^)+(0.0731P)^2^+36.8989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1818
_reflns_number_gt                7811
_reflns_number_total             15429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja907608c_si_003.cif
_cod_data_source_block           p21c
_cod_original_formula_sum        'C57.50 H52 Co8 N2 O26 Pt4'
_cod_database_code               4101987