New high-nuclearity Ni?Pt carbonyl clusters: synthesis and X-ray structure of the ordered [HNi24Pt17(CO)46]5? and the substitutionally Ni/Pt disordered [Ni32Pt24(CO)56]6? cluster anions
Femoni, Cristina; Iapalucci, M. Carmela; Longoni, Giuliano; Svensson, Per H.; Chemical Communications  (2004) 2274–2275; doi:10.1039/b409522g

data_7111425
_publ_section_title
;
 New high-nuclearity Ni?Pt carbonyl clusters: synthesis and X-ray
 structure of the ordered [HNi24Pt17(CO)46]5? and the substitutionally
 Ni/Pt disordered [Ni32Pt24(CO)56]6? cluster anions
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2274
_journal_page_last               2275
_journal_paper_doi               10.1039/b409522g
_journal_year                    2004
_chemical_formula_sum            'C154 H220 N6 Ni32 O56 Pt24'
_chemical_formula_weight         9612.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   29.477(3)
_cell_length_b                   29.477(3)
_cell_length_c                   22.178(4)
_cell_measurement_reflns_used    991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9385
_cell_measurement_theta_min      2.301
_cell_volume                     16689(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  0.2498
_diffrn_reflns_av_sigmaI/netI    0.1335
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49691
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    17.712
_exptl_absorpt_correction_T_max  0.070
_exptl_absorpt_correction_T_min  0.052
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             13206
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.367
_refine_diff_density_min         -2.883
_refine_diff_density_rms         0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.810
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6528
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      0.808
_refine_ls_R_factor_all          0.2363
_refine_ls_R_factor_gt           0.0655
_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^)+(0.0965P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.2012
_reflns_number_gt                2081
_reflns_number_total             6528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b409522gsup1.cif
_cod_data_source_block           prova2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        16689(3)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7111425