Platinum-Assisted Addition of Carbonyl-Stabilized Phosphorus Ylides to Pentafluorobenzonitrile and Acetonitrile To Give Platinum(II) Complexes Containing Iminophosphorane and/or N-Bonded β-Imino Phosphorus Ylide Ligands. Crystal and Molecular Structures of trans-[PtCl2{E-NHC(C6F5)C(PPh3)C(O)Me}2] and trans-[PtCl2{E-N(PPh3)C(C6F5)CHCO2Et}{E-NHC(C6F5)C(PPh3)CO2Et}]
José Vicente; María Teresa Chicote; Michael A. Beswick; M. Carmen Ramirez de Arellano; Inorganic Chemistry 35 (1996) 6592–6598; doi:10.1021/ic951666a

data_4323950
_publ_section_title
;
 Platinum-Assisted Addition of Carbonyl-Stabilized Phosphorus Ylides to
 Pentafluorobenzonitrile and Acetonitrile To Give Platinum(II) Complexes
 Containing Iminophosphorane and/or N-Bonded \b-Imino Phosphorus Ylide
 Ligands. Crystal and Molecular Structures of
 trans-[PtCl2{E-NHC(C6F5)C(PPh3)C(O)Me}2] and
 trans-[PtCl2{E-N(PPh3)C(C6F5)CHCO2Et}{E-NHC(C6F5)C(PPh3)CO2Et}]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6592
_journal_page_last               6598
_journal_paper_doi               10.1021/ic951666a
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C57 H40 Cl4 F10 N2 O2 P2 Pt'
_chemical_formula_weight         1373.74
_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-93
_cell_angle_alpha                104.28(3)
_cell_angle_beta                 102.73(3)
_cell_angle_gamma                104.43(3)
_cell_formula_units_Z            1
_cell_length_a                   7.596(2)
_cell_length_b                   12.694(3)
_cell_length_c                   16.962(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.0
_cell_volume                     1464.2(7)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        XDISK
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  SHELXTL-PLUS
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3mV'
_diffrn_measurement_method       '2-theta 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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3888
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.707
_exptl_absorpt_correction_T_max  0.484
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       prism
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.844
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.084
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         3715
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.102
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_obs          0.0412
_refine_ls_shift/esd_max         0.229
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0855P)^2^+3.2279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1184
_refine_ls_wR_factor_obs         0.1173
_reflns_number_observed          3651
_reflns_number_total             3715
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic951666a_1.cif
_cod_data_source_block           mike_IC951666A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0855P)^2^+3.2279P] 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^)+(0.0855P)^2^+3.2279P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1464.2(6)
_cod_database_code               4323950