Tetrahedral [HnPt4(CO)4(P∧P)2]n+(n= 1, 2; P∧P = CH2═C(PPh2)2) Cationic Mono- and Dihydrido Carbonyl Clusters Obtained by Protonation of the Neutral Pt4(CO)4(P∧P)2
Ciabatti, Iacopo; Femoni, Cristina; Iapalucci, Maria Carmela; Longoni, Giuliano; Zacchini, Stefano; Organometallics 32 (2013) 5180–; doi:10.1021/om400723w

data_4081450
_publ_section_title
;
 Tetrahedral [HnPt4(CO)4(P&#x2227;P)2]n+(n= 1, 2; P&#x2227;P =
 CH2&#x2550;C(PPh2)2) Cationic Mono- and Dihydrido Carbonyl Clusters
 Obtained by Protonation of the Neutral Pt4(CO)4(P&#x2227;P)2
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              5180
_journal_paper_doi               10.1021/om400723w
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C56 H45 B2 F7 O4 P4 Pt4'
_chemical_formula_weight         1840.78
_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                119.0760(10)
_cell_angle_beta                 105.8250(10)
_cell_angle_gamma                95.5610(10)
_cell_formula_units_Z            2
_cell_length_a                   12.777(2)
_cell_length_b                   16.5091(12)
_cell_length_c                   16.7391(12)
_cell_measurement_reflns_used    5775
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.8975
_cell_measurement_theta_min      2.3505
_cell_volume                     2856.3(5)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detctor'
_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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27727
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    9.944
_exptl_absorpt_correction_T_max  0.4363
_exptl_absorpt_correction_T_min  0.3170
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.0851 (selected reflections only, before parameter refinement)
 R(int) = 0.0507 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         10071
_refine_ls_number_restraints     325
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0211P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                6183
_reflns_number_total             10071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400723w_si_001.cif
_cod_data_source_block           pp-1_cif3
_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        2856.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081450