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_7111426
_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            'C126 H180 N5 Ni24 O46 Pt17'
_chemical_formula_weight         7226.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 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                 98.417(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.2062(12)
_cell_length_b                   27.2512(17)
_cell_length_c                   18.6529(12)
_cell_measurement_reflns_used    5485
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.6235
_cell_measurement_theta_min      2.370
_cell_volume                     9154.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0894
_diffrn_reflns_av_sigmaI/netI    0.1175
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            88383
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    15.389
_exptl_absorpt_correction_T_max  0.215
_exptl_absorpt_correction_T_min  0.078
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             6674
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.856
_refine_diff_density_rms         0.235
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.239(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1964
_refine_ls_number_reflns         32232
_refine_ls_number_restraints     934
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0332P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                18132
_reflns_number_total             32232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b409522gsup1.cif
_cod_data_source_block           monopn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      Pn
_cod_database_code               7111426