From a Trinuclear Platinum(III) Phosphido Derivative to a Platinum(II) Cluster: Formation of a P−C Bond†
Forniés, Juan; Fortuño, Consuelo; Ibáñez, Susana; Martín, Antonio; Inorganic Chemistry 45 (2006) 4850–4858; doi:10.1021/ic0602695

data_4332349
_publ_section_title
;
 From a Trinuclear Platinum(III) Phosphido Derivative to a Platinum(II)
 Cluster:&#x00A0; Formation of a P&#x2212;C Bond&#x2020;
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4850
_journal_page_last               4858
_journal_paper_doi               10.1021/ic0602695
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C92.2 H84.4 F20 I N O1.4 P4 Pt3'
_chemical_formula_weight         2444.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.013(5)
_cell_angle_beta                 96.383(5)
_cell_angle_gamma                106.136(4)
_cell_formula_units_Z            2
_cell_length_a                   12.146(3)
_cell_length_b                   17.504(4)
_cell_length_c                   23.088(6)
_cell_measurement_temperature    100(2)
_cell_volume                     4536.7(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24908
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    5.113
_exptl_absorpt_correction_T_max  0.6032
_exptl_absorpt_correction_T_min  0.2283
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2366
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.884
_refine_diff_density_min         -2.008
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         15801
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0600P)^2^+39.2238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                13929
_reflns_number_total             15801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0602695sup1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        4536.7(18)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C92.20 H84.40 F20 I N O1.40 P4 Pt3'
_cod_database_code               4332349