New High-Nuclearity Carbonyl and Carbonyl-Substituted Rhodium Clusters and Their Relationships with Polyicosahedral Carbonyl-Substituted Palladium- and Gold-Thiolates
Dmitriy S. Dolzhnikov; Maria C. Iapalucci; Giuliano Longoni; Cristina Tiozzo; Stefano Zacchini; Cristina Femoni; Inorganic Chemistry 51 (2012) 11214–11216; doi:10.1021/ic3011508

data_4330816
_publ_section_title
;
 New High-Nuclearity Carbonyl and Carbonyl-Substituted Rhodium Clusters
 and Their Relationships with Polyicosahedral Carbonyl-Substituted
 Palladium- and Gold-Thiolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11214
_journal_page_last               11216
_journal_paper_doi               10.1021/ic3011508
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C55 H39 N13 O29 Rh26'
_chemical_formula_weight         4021.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.039(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.143(13)
_cell_length_b                   20.458(19)
_cell_length_c                   16.727(16)
_cell_measurement_reflns_used    2198
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.610
_cell_measurement_theta_min      2.234
_cell_volume                     4382(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD AREA DETECTOR'
_diffrn_measurement_method       '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  0.0839
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25110
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    4.820
_exptl_absorpt_correction_T_max  0.5955
_exptl_absorpt_correction_T_min  0.4946
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    3.048
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             3724
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         5.100
_refine_diff_density_min         -2.446
_refine_diff_density_rms         0.532
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         7900
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1593
_refine_ls_R_factor_gt           0.1001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1784P)^2^+240.4437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3053
_refine_ls_wR_factor_ref         0.3546
_reflns_number_gt                4577
_reflns_number_total             7900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3011508_si_002_1.cif
_cod_data_source_block           p21m
_cod_database_code               4330816