Synthesis of Heterobridged (μ-C\τbCR)(μ-X) (X = PPh2, PPh2O) Platinum-Rhodium or Platinum-Iridium Dimers
Larry R. Falvello; Juan Forniés; Antonio Martín; Julio Gómez; Elena Lalinde; M. Teresa Moreno; Jorge Sacristán; Inorganic Chemistry 38 (1999) 3116–3125; doi:10.1021/ic9900049

data_4322116
_publ_section_title
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 Synthesis of Heterobridged (\m-C\\tbCR)(\m-X) (X = PPh2, PPh2O)
 Platinum-Rhodium or Platinum-Iridium Dimers
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3116
_journal_page_last               3125
_journal_paper_doi               10.1021/ic9900049
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C38 H39 O2 P2 Pt Rh'
_chemical_formula_weight         887.63
_chemical_name_systematic
;
 ?
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_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                99.098(14)
_cell_angle_beta                 108.339(12)
_cell_angle_gamma                113.11(2)
_cell_formula_units_Z            2
_cell_length_a                   11.427(2)
_cell_length_b                   12.882(2)
_cell_length_c                   14.692(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1787.2(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6619
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    4.491
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.025
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_restrained_S_obs      1.025
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_obs          0.0320
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[\s^2^(Fo^2^)+(0.0280P)^2^+1.3593P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0708
_refine_ls_wR_factor_obs         0.0661
_reflns_number_observed          5462
_reflns_number_total             6278
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9900049.cif
_cod_data_source_block           6a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=3D1/[\s^2^(Fo^2^)+(0.0280P)^2^+1.3593P] where P=3D(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=3D1/[\s^2^(Fo^2^)+(0.0280P)^2^+1.3593P] where
P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1787.2(4)
_cod_database_code               4322116