Unexpected bonding similarities between the bridging metalloligands [MoCp(CO)3]− and [PtI(CO)2(PPh3)]− acting as 4-electron donors in metal clusters. Crystal structures of [Pt2Mo(μ-CO)3(μ-PPh2)Cp(PPh3)2] and [Pt3(μ-CO)2(μ-PPh2)I(PPh3)3]
Archambault, Christine; Bender, Robert; Braunstein, Pierre; Bouaoud, Salah-Eddine; Rouag, Djemel; Golhen, Stéphane; Ouahab, Lahcène; Chemical Communications  (2001) 849–; doi:10.1039/b101410m

data_7115078
_publ_section_title
;
 Unexpected bonding similarities between the bridging metalloligands
 [MoCp(CO)3]&#x2212; and [PtI(CO)2(PPh3)]&#x2212; acting as 4-electron
 donors in metal clusters. Crystal structures of
 [Pt2Mo(\m-CO)3(\m-PPh2)Cp(PPh3)2] and [Pt3(\m-CO)2(\m-PPh2)I(PPh3)3]
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              849
_journal_paper_doi               10.1039/b101410m
_journal_year                    2001
_chemical_formula_sum            'C68 H55 I O2 P4 Pt3'
_chemical_formula_weight         1740.17
_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                69.64(3)
_cell_angle_beta                 75.44(4)
_cell_angle_gamma                63.98(4)
_cell_formula_units_Z            2
_cell_length_a                   13.564(12)
_cell_length_b                   14.954(6)
_cell_length_c                   17.948(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      10.88
_cell_measurement_theta_min      6.42
_cell_volume                     3046(3)
_computing_cell_refinement       'Enraf Nonius CAD4'
_computing_data_collection       'Enraf Nonius CAD4'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEP III'
_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  'Nonius CAD4'
_diffrn_measurement_method       \q-2\q
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11189
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.22
_diffrn_standards_interval_count 60
_diffrn_standards_interval_time  250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.528
_exptl_absorpt_correction_T_max  0.997578
_exptl_absorpt_correction_T_min  0.759588
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_refine_diff_density_max         3.154
_refine_diff_density_min         -2.053
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w==1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                7879
_reflns_number_total             10693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101410m.txt
_cod_data_source_block           abs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w==1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w==1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115078