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_4323951
_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}]
;
_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            'C58 H42 Cl2 F10 N2 O4 P2 Pt'
_chemical_formula_weight         1348.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.400(8)
_cell_length_b                   14.354(7)
_cell_length_c                   23.221(12)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     5461(5)
_computing_cell_refinement       'Stoe Dif4 vers.7.08'
_computing_data_collection       'Stoe Dif4 vers.7.08'
_computing_data_reduction        'Stoe Redu4 vers.7.03'
_computing_molecular_graphics    SHELXS-PLUS
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Stoe STADI-4'
_diffrn_measurement_method       omega/theta-scan
_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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7330
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.809
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.060
_refine_ls_hydrogen_treatment    'Rigid methyls, other riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         7082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.642
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_obs          0.0246
_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=1/[\s^2^(Fo^2^)+(0.0290P)^2^+6.9898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1493
_refine_ls_wR_factor_obs         0.0557
_reflns_number_observed          6253
_reflns_number_total             7118
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic951666a_2.cif
_cod_data_source_block           mike222_IC951666A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+6.9898P] 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^)+(0.0290P)^2^+6.9898P] 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        5461.5(47)
_cod_database_code               4323951