#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:41:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179342 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/39/4323950.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323950
loop_
_publ_author_name
'José Vicente'
'María Teresa Chicote'
'Michael A. Beswick'
'M. Carmen Ramirez de Arellano'
_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 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}]
;
_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/[σ²(Fo²)+(0.0855P)²+3.2279P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt Pt 0.0000 0.0000 0.0000 0.0143(2) Uani 1 d S .
Cl Cl 0.2149(3) -0.0634(2) 0.07821(11) 0.0303(5) Uani 1 d . .
N N 0.0557(8) 0.1467(5) 0.0927(3) 0.0163(13) Uani 1 d . .
H1 H 0.0810(8) 0.2110(5) 0.0749(3) 0.080 Uiso 1 d R .
C1 C 0.0891(10) 0.1782(6) 0.1746(5) 0.019(2) Uani 1 d . .
C2 C 0.1547(10) 0.2956(6) 0.2299(4) 0.018(2) Uani 1 d . .
C3 C 0.0885(10) 0.3428(6) 0.2991(4) 0.020(2) Uani 1 d . .
C4 C -0.0665(12) 0.2711(7) 0.3233(5) 0.030(2) Uani 1 d . .
H4A H -0.0117(12) 0.2382(7) 0.3638(5) 0.036 Uiso 1 d R .
H4B H -0.1534(12) 0.2109(7) 0.2733(5) 0.036 Uiso 1 d R .
H4C H -0.1336(12) 0.3184(7) 0.3482(5) 0.036 Uiso 1 d R .
O1 O 0.1594(7) 0.4471(4) 0.3384(3) 0.0227(11) Uani 1 d . .
P P 0.3251(3) 0.40624(15) 0.21500(11) 0.0156(4) Uani 1 d . .
C11 C 0.5455(11) 0.4730(6) 0.3025(4) 0.022(2) Uani 1 d . .
C12 C 0.5625(11) 0.4588(7) 0.3828(5) 0.027(2) Uani 1 d . .
H12 H 0.4576(11) 0.4148(7) 0.3930(5) 0.032 Uiso 1 d R .
C13 C 0.7339(13) 0.5089(8) 0.4460(5) 0.034(2) Uani 1 d . .
H13 H 0.7454(13) 0.4989(8) 0.4991(5) 0.041 Uiso 1 d R .
C14 C 0.8883(13) 0.5738(7) 0.4308(5) 0.038(2) Uani 1 d . .
H14 H 1.0026(13) 0.6100(7) 0.4745(5) 0.045 Uiso 1 d R .
C15 C 0.8763(12) 0.5873(7) 0.3511(6) 0.033(2) Uani 1 d . .
H15 H 0.9825(12) 0.6297(7) 0.3407(6) 0.039 Uiso 1 d R .
C16 C 0.7050(11) 0.5359(6) 0.2867(5) 0.026(2) Uani 1 d . .
H16 H 0.6950(11) 0.5440(6) 0.2331(5) 0.031 Uiso 1 d R .
C21 C 0.4030(10) 0.3463(6) 0.1255(4) 0.017(2) Uani 1 d . .
C22 C 0.3734(11) 0.3786(6) 0.0529(4) 0.022(2) Uani 1 d . .
H22 H 0.3115(11) 0.4326(6) 0.0488(4) 0.026 Uiso 1 d R .
C23 C 0.4348(12) 0.3294(7) -0.0148(5) 0.029(2) Uani 1 d . .
H23 H 0.4143(12) 0.3512(7) -0.0636(5) 0.034 Uiso 1 d R .
C24 C 0.5264(11) 0.2496(7) -0.0094(5) 0.027(2) Uani 1 d . .
H24 H 0.5669(11) 0.2167(7) -0.0545(5) 0.032 Uiso 1 d R .
C25 C 0.5581(11) 0.2178(7) 0.0644(5) 0.025(2) Uani 1 d . .
H25 H 0.6199(11) 0.1637(7) 0.0683(5) 0.030 Uiso 1 d R .
C26 C 0.4987(11) 0.2660(6) 0.1309(5) 0.023(2) Uani 1 d . .
H26 H 0.5224(11) 0.2452(6) 0.1801(5) 0.027 Uiso 1 d R .
C31 C 0.2237(10) 0.5126(6) 0.1880(4) 0.018(2) Uani 1 d . .
C32 C 0.3288(11) 0.6266(6) 0.2084(5) 0.024(2) Uani 1 d . .
H32 H 0.4563(11) 0.6528(6) 0.2407(5) 0.029 Uiso 1 d R .
C33 C 0.2457(12) 0.7016(7) 0.1801(5) 0.032(2) Uani 1 d . .
H33 H 0.3175(12) 0.7783(7) 0.1946(5) 0.039 Uiso 1 d R .
C34 C 0.0572(12) 0.6633(7) 0.1318(5) 0.029(2) Uani 1 d . .
H34 H 0.0023(12) 0.7135(7) 0.1123(5) 0.035 Uiso 1 d R .
C35 C -0.0499(12) 0.5491(7) 0.1120(5) 0.029(2) Uani 1 d . .
H35 H -0.1778(12) 0.5232(7) 0.0802(5) 0.034 Uiso 1 d R .
C36 C 0.0327(11) 0.4739(6) 0.1399(5) 0.023(2) Uani 1 d . .
H36 H -0.0394(11) 0.3974(6) 0.1263(5) 0.028 Uiso 1 d R .
C41 C 0.0621(11) 0.0852(6) 0.2147(4) 0.019(2) Uani 1 d . .
C42 C 0.2184(12) 0.0734(6) 0.2686(5) 0.026(2) Uani 1 d . .
C43 C 0.1997(14) -0.0175(7) 0.3010(5) 0.036(2) Uani 1 d . .
C44 C 0.0218(15) -0.0949(7) 0.2822(6) 0.039(2) Uani 1 d . .
C45 C -0.1347(13) -0.0849(7) 0.2312(5) 0.035(2) Uani 1 d . .
C46 C -0.1147(13) 0.0045(7) 0.1971(5) 0.030(2) Uani 1 d . .
F2 F 0.3923(7) 0.1460(4) 0.2847(3) 0.0353(11) Uani 1 d . .
F3 F 0.3539(9) -0.0293(5) 0.3489(3) 0.057(2) Uani 1 d . .
F4 F 0.0035(10) -0.1826(5) 0.3157(4) 0.065(2) Uani 1 d . .
F5 F -0.3069(9) -0.1601(4) 0.2161(4) 0.056(2) Uani 1 d . .
F6 F -0.2706(6) 0.0129(4) 0.1481(3) 0.0365(11) Uani 1 d . .
C5 C 0.4562(37) 0.7541(18) 0.4527(23) 0.098(12) Uani 0.50 d PD .
H5A H 0.4172(38) 0.6715(18) 0.4417(24) 0.119 Uiso 0.319(10) calc PR 1
H5B H 0.4282(38) 0.7683(18) 0.3997(24) 0.119 Uiso 0.319(10) calc PR 1
H5C H 0.3776(38) 0.7979(18) 0.4361(24) 0.119 Uiso 0.181(10) calc PR 2
H5D H 0.3986(38) 0.6767(18) 0.4144(24) 0.119 Uiso 0.181(10) calc PR 2
Cl2 Cl 0.3272(19) 0.8038(11) 0.5068(8) 0.100(6) Uani 0.319(10) d PD 1
Cl3 Cl 0.6779(44) 0.7985(25) 0.4935(14) 0.393(34) Uani 0.319(10) d PD 1
Cl2' Cl 0.4332(43) 0.7478(22) 0.5298(15) 0.128(12) Uani 0.181(10) d PD 2
Cl3' Cl 0.6445(19) 0.8018(18) 0.4337(13) 0.087(8) Uani 0.181(10) d PD 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N Pt N 180.0 2 . ?
N Pt Cl 85.2(2) 2 . ?
N Pt Cl 94.8(2) . . ?
N Pt Cl 94.8(2) 2 2 ?
N Pt Cl 85.2(2) . 2 ?
Cl Pt Cl 180.0 . 2 ?
C1 N Pt 136.2(5) . . ?
N C1 C2 125.1(6) . . ?
N C1 C41 117.0(6) . . ?
C2 C1 C41 117.9(6) . . ?
C3 C2 C1 127.6(7) . . ?
C3 C2 P 109.7(5) . . ?
C1 C2 P 122.6(5) . . ?
O1 C3 C2 118.4(7) . . ?
O1 C3 C4 119.4(6) . . ?
C2 C3 C4 122.2(7) . . ?
C2 P C21 109.4(3) . . ?
C2 P C31 111.6(3) . . ?
C21 P C31 106.1(3) . . ?
C2 P C11 114.5(3) . . ?
C21 P C11 103.2(3) . . ?
C31 P C11 111.4(3) . . ?
C16 C11 C12 119.5(7) . . ?
C16 C11 P 117.9(5) . . ?
C12 C11 P 122.6(6) . . ?
C13 C12 C11 120.1(8) . . ?
C14 C13 C12 120.0(8) . . ?
C13 C14 C15 121.0(7) . . ?
C16 C15 C14 119.4(8) . . ?
C15 C16 C11 120.0(7) . . ?
C22 C21 C26 119.2(6) . . ?
C22 C21 P 122.1(5) . . ?
C26 C21 P 118.7(5) . . ?
C21 C22 C23 120.0(7) . . ?
C24 C23 C22 120.4(7) . . ?
C23 C24 C25 119.6(7) . . ?
C26 C25 C24 120.2(7) . . ?
C25 C26 C21 120.6(7) . . ?
C32 C31 C36 119.4(6) . . ?
C32 C31 P 123.3(5) . . ?
C36 C31 P 117.2(5) . . ?
C31 C32 C33 120.4(7) . . ?
C34 C33 C32 120.4(8) . . ?
C33 C34 C35 119.5(7) . . ?
C36 C35 C34 120.2(7) . . ?
C35 C36 C31 120.1(7) . . ?
C46 C41 C42 117.4(7) . . ?
C46 C41 C1 122.2(7) . . ?
C42 C41 C1 120.3(7) . . ?
F2 C42 C43 118.7(7) . . ?
F2 C42 C41 119.7(7) . . ?
C43 C42 C41 121.4(8) . . ?
F3 C43 C44 121.2(8) . . ?
F3 C43 C42 119.8(9) . . ?
C44 C43 C42 119.0(8) . . ?
C45 C44 F4 119.9(9) . . ?
C45 C44 C43 121.3(8) . . ?
F4 C44 C43 118.8(9) . . ?
F5 C45 C44 119.7(8) . . ?
F5 C45 C46 120.7(9) . . ?
C44 C45 C46 119.6(8) . . ?
F6 C46 C45 118.4(8) . . ?
F6 C46 C41 120.4(7) . . ?
C45 C46 C41 121.3(8) . . ?
Cl2' C5 Cl3' 128.9(32) . . ?
Cl3 C5 Cl2 119.5(22) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt N 1.997(6) 2 ?
Pt N 1.997(6) . ?
Pt Cl 2.302(2) . ?
Pt Cl 2.302(2) 2 ?
N C1 1.294(9) . ?
C1 C2 1.443(10) . ?
C1 C41 1.495(10) . ?
C2 C3 1.434(10) . ?
C2 P 1.767(7) . ?
C3 O1 1.240(9) . ?
C3 C4 1.499(11) . ?
P C21 1.812(7) . ?
P C31 1.815(7) . ?
P C11 1.817(7) . ?
C11 C16 1.394(11) . ?
C11 C12 1.399(11) . ?
C12 C13 1.373(12) . ?
C13 C14 1.370(13) . ?
C14 C15 1.390(13) . ?
C15 C16 1.382(11) . ?
C21 C22 1.382(10) . ?
C21 C26 1.401(10) . ?
C22 C23 1.398(11) . ?
C23 C24 1.374(11) . ?
C24 C25 1.397(11) . ?
C25 C26 1.369(11) . ?
C31 C32 1.380(11) . ?
C31 C36 1.392(11) . ?
C32 C33 1.388(11) . ?
C33 C34 1.377(12) . ?
C34 C35 1.389(12) . ?
C35 C36 1.385(11) . ?
C41 C46 1.389(12) . ?
C41 C42 1.395(11) . ?
C42 F2 1.334(9) . ?
C42 C43 1.385(12) . ?
C43 F3 1.335(10) . ?
C43 C44 1.373(14) . ?
C44 C45 1.361(14) . ?
C44 F4 1.361(10) . ?
C45 F5 1.340(10) . ?
C45 C46 1.387(12) . ?
C46 F6 1.333(10) . ?
C5 Cl2' 1.38(2) . ?
C5 Cl3' 1.54(2) . ?
C5 Cl3 1.57(3) . ?
C5 Cl2 1.62(2) . ?
