#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:01:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180219 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/05/7110542.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7110542
loop_
_publ_author_name
'Konze, Wayde V.'
'Scott, Brian L.'
'Kubas, Gregory J.'
_publ_contact_author
;
Gregory J. Kubas
CST-18
MS J514
Los Alamos National Laboratory
Los Alamos, NM 87545 USA
;
_publ_section_title
;
 First example of B--C bond cleavage in the BArF (B[C6H3(CF3)2-3,5]4)
 anion mediated by a transition metal species,
 trans-[(Ph3P)2Pt(Me)(OEt2)]+
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              1807
_journal_paper_doi               10.1039/a902274k
_journal_year                    1999
_chemical_formula_sum            'C64 H48 F12 P2 Pt'
_chemical_formula_weight         1302.05
_chemical_name_common
;
bis(triphenylphosphine)bis[3,5-bis(trifluoromethyl)phenyl]platinum
;
_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                105.6750(10)
_cell_angle_beta                 111.4660(10)
_cell_angle_gamma                103.3930(10)
_cell_formula_units_Z            1
_cell_length_a                   11.3973(6)
_cell_length_b                   11.4539(5)
_cell_length_c                   12.8260(6)
_cell_measurement_temperature    203(2)
_cell_volume                     1394.47(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5227
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    2.654
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'multifaceted block'
_exptl_crystal_F_000             648
_exptl_crystal_preparation       'crystallized from benzene'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0296P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                5227
_reflns_number_total             5227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            902274ksup1.cif
_cod_data_source_block           ccd22
_cod_database_code               7110542
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.0000 0.0000 0.0000 0.01864(4) Uani 1 2 d S
P1 P 0.20491(5) -0.00020(6) 0.00391(5) 0.02151(11) Uani 1 1 d .
C1 C 0.2683(2) 0.1169(2) -0.0530(2) 0.0258(4) Uani 1 1 d .
C2 C 0.1741(2) 0.1293(3) -0.1516(2) 0.0321(5) Uani 1 1 d .
H2 H 0.0821 0.0816 -0.1833 0.039 Uiso 1 1 calc R
C3 C 0.2170(3) 0.2124(3) -0.2025(2) 0.0418(6) Uani 1 1 d .
H3 H 0.1539 0.2196 -0.2688 0.050 Uiso 1 1 calc R
C4 C 0.3532(3) 0.2844(3) -0.1547(3) 0.0497(7) Uani 1 1 d .
H4 H 0.3817 0.3405 -0.1885 0.060 Uiso 1 1 calc R
C5 C 0.4470(3) 0.2734(3) -0.0571(3) 0.0480(7) Uani 1 1 d .
H5 H 0.5386 0.3227 -0.0249 0.058 Uiso 1 1 calc R
C6 C 0.4052(2) 0.1887(3) -0.0063(2) 0.0367(6) Uani 1 1 d .
H6 H 0.4690 0.1803 0.0588 0.044 Uiso 1 1 calc R
C7 C 0.2033(2) -0.1526(2) -0.09078(19) 0.0256(4) Uani 1 1 d .
C8 C 0.1540(2) -0.2668(3) -0.0753(2) 0.0304(5) Uani 1 1 d .
H8 H 0.1228 -0.2640 -0.0174 0.036 Uiso 1 1 calc R
C9 C 0.1511(3) -0.3843(3) -0.1452(2) 0.0374(6) Uani 1 1 d .
H9 H 0.1196 -0.4595 -0.1332 0.045 Uiso 1 1 calc R
C10 C 0.1954(3) -0.3892(3) -0.2328(2) 0.0448(7) Uani 1 1 d .
H10 H 0.1925 -0.4681 -0.2806 0.054 Uiso 1 1 calc R
C11 C 0.2438(3) -0.2767(3) -0.2494(2) 0.0441(7) Uani 1 1 d .
H11 H 0.2737 -0.2801 -0.3082 0.053 Uiso 1 1 calc R
C12 C 0.2480(2) -0.1591(3) -0.1790(2) 0.0338(5) Uani 1 1 d .
H12 H 0.2809 -0.0839 -0.1907 0.041 Uiso 1 1 calc R
C13 C 0.3430(2) 0.0421(2) 0.15473(19) 0.0261(5) Uani 1 1 d .
C14 C 0.3944(2) 0.1670(3) 0.2438(2) 0.0338(5) Uani 1 1 d .
H14 H 0.3638 0.2306 0.2243 0.041 Uiso 1 1 calc R
C15 C 0.4907(3) 0.1979(3) 0.3614(2) 0.0426(6) Uani 1 1 d .
H15 H 0.5237 0.2817 0.4201 0.051 Uiso 1 1 calc R
C16 C 0.5380(3) 0.1052(3) 0.3919(2) 0.0479(7) Uani 1 1 d .
H16 H 0.6011 0.1256 0.4712 0.058 Uiso 1 1 calc R
C17 C 0.4907(3) -0.0172(3) 0.3038(3) 0.0535(8) Uani 1 1 d .
H17 H 0.5241 -0.0793 0.3233 0.064 Uiso 1 1 calc R
C18 C 0.3939(3) -0.0496(3) 0.1861(2) 0.0388(6) Uani 1 1 d .
H18 H 0.3626 -0.1333 0.1277 0.047 Uiso 1 1 calc R
C19 C -0.1023(2) -0.1907(2) -0.12996(19) 0.0227(4) Uani 1 1 d .
C20 C -0.1515(2) -0.2964(2) -0.1020(2) 0.0274(5) Uani 1 1 d .
H20 H -0.1332 -0.2817 -0.0217 0.033 Uiso 1 1 calc R
C21 C -0.2266(3) -0.4221(3) -0.1906(2) 0.0339(5) Uani 1 1 d .
C22 C -0.2552(3) -0.4490(3) -0.3105(2) 0.0378(6) Uani 1 1 d .
H22 H -0.3069 -0.5329 -0.3699 0.045 Uiso 1 1 calc R
C23 C -0.2043(3) -0.3469(3) -0.3400(2) 0.0340(5) Uani 1 1 d .
C24 C -0.1295(2) -0.2215(2) -0.2517(2) 0.0286(5) Uani 1 1 d .
H24 H -0.0960 -0.1555 -0.2742 0.034 Uiso 1 1 calc R
C25 C -0.2743(4) -0.5294(3) -0.1533(3) 0.0526(8) Uani 1 1 d .
C26 C -0.2358(4) -0.3758(3) -0.4699(3) 0.0586(9) Uani 1 1 d .
C27 C 0.0905(3) -0.2490(4) -0.5577(4) 0.0641(10) Uani 1 1 d .
H27 H 0.0599 -0.3159 -0.5350 0.077 Uiso 1 1 calc R
C28 C 0.1131(4) -0.1241(4) -0.4906(3) 0.0641(10) Uani 1 1 d .
H28 H 0.0958 -0.1061 -0.4237 0.077 Uiso 1 1 calc R
C29 C 0.1617(4) -0.0247(4) -0.5226(4) 0.0640(9) Uani 1 1 d .
H29 H 0.1789 0.0610 -0.4765 0.077 Uiso 1 1 calc R
C30 C 0.1844(3) -0.0528(4) -0.6229(4) 0.0631(10) Uani 1 1 d .
H30 H 0.2173 0.0142 -0.6446 0.076 Uiso 1 1 calc R
C31 C 0.1593(3) -0.1780(4) -0.6906(3) 0.0612(9) Uani 1 1 d .
H31 H 0.1739 -0.1966 -0.7590 0.073 Uiso 1 1 calc R
C32 C 0.1123(3) -0.2771(4) -0.6578(3) 0.0630(9) Uani 1 1 d .
H32 H 0.0955 -0.3628 -0.7037 0.076 Uiso 1 1 calc R
F1 F -0.1722(3) -0.5663(2) -0.0979(2) 0.0835(7) Uani 1 1 d .
F2 F -0.3184(3) -0.4953(2) -0.0725(2) 0.0891(8) Uani 1 1 d .
F3 F -0.3684(3) -0.6378(2) -0.2464(2) 0.0893(8) Uani 1 1 d .
F4 F -0.192(2) -0.2794(9) -0.4931(9) 0.098(4) Uani 0.59(4) 1 d P
F4' F -0.154(2) -0.297(3) -0.4880(17) 0.114(7) Uani 0.41(4) 1 d P
F5 F -0.3583(14) -0.4468(14) -0.5456(5) 0.104(6) Uani 0.56(3) 1 d P
F5' F -0.352(2) -0.349(5) -0.5288(13) 0.155(13) Uani 0.44(3) 1 d P
F6 F -0.168(3) -0.455(3) -0.5023(14) 0.128(7) Uani 0.63(4) 1 d P
F6' F -0.274(5) -0.4896(10) -0.5363(16) 0.123(15) Uani 0.37(4) 1 d P
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'
P P 0.1023 0.0942 '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'
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
C19 Pt1 C19 180.00(19) . 2
C19 Pt1 P1 91.73(6) . .
C19 Pt1 P1 88.27(6) 2 .
C19 Pt1 P1 88.27(6) . 2
C19 Pt1 P1 91.73(6) 2 2
P1 Pt1 P1 180.00(3) . 2
C1 P1 C7 103.15(10) . .
C1 P1 C13 105.47(10) . .
C7 P1 C13 103.84(10) . .
C1 P1 Pt1 111.01(7) . .
C7 P1 Pt1 116.69(7) . .
C13 P1 Pt1 115.38(7) . .
C6 C1 C2 119.3(2) . .
C6 C1 P1 122.92(17) . .
C2 C1 P1 117.71(17) . .
C3 C2 C1 120.3(2) . .
C4 C3 C2 120.0(2) . .
C5 C4 C3 120.2(2) . .
C4 C5 C6 120.3(2) . .
C1 C6 C5 119.9(2) . .
C12 C7 C8 118.7(2) . .
C12 C7 P1 122.31(19) . .
C8 C7 P1 118.97(17) . .
C9 C8 C7 120.8(2) . .
C10 C9 C8 119.8(3) . .
C9 C10 C11 119.9(3) . .
C12 C11 C10 120.4(2) . .
C11 C12 C7 120.4(3) . .
C14 C13 C18 118.1(2) . .
C14 C13 P1 119.78(17) . .
C18 C13 P1 121.99(19) . .
C15 C14 C13 120.7(2) . .
C16 C15 C14 120.6(3) . .
C17 C16 C15 119.1(2) . .
C16 C17 C18 120.9(3) . .
C17 C18 C13 120.5(3) . .
C24 C19 C20 115.5(2) . .
C24 C19 Pt1 122.11(17) . .
C20 C19 Pt1 122.33(16) . .
C21 C20 C19 122.0(2) . .
C22 C21 C20 121.2(2) . .
C22 C21 C25 120.1(3) . .
C20 C21 C25 118.8(2) . .
C21 C22 C23 118.0(2) . .
C24 C23 C22 120.8(2) . .
C24 C23 C26 121.1(2) . .
C22 C23 C26 118.0(2) . .
C23 C24 C19 122.4(2) . .
F2 C25 F3 109.0(3) . .
F2 C25 F1 104.2(3) . .
F3 C25 F1 104.6(3) . .
F2 C25 C21 113.5(3) . .
F3 C25 C21 113.5(3) . .
F1 C25 C21 111.4(3) . .
F6' C26 F4 125.3(8) . .
F6' C26 F5 56(3) . .
F4 C26 F5 112.1(10) . .
F6' C26 F4' 114.2(18) . .
F4 C26 F4' 23.3(13) . .
F5 C26 F4' 125.8(11) . .
F6' C26 F6 46.7(14) . .
F4 C26 F6 102.6(14) . .
F5 C26 F6 101.4(16) . .
F4' C26 F6 81.0(19) . .
F6' C26 F5' 99(3) . .
F4 C26 F5' 75(2) . .
F5 C26 F5' 46.2(11) . .
F4' C26 F5' 97(2) . .
F6 C26 F5' 137.6(12) . .
F6' C26 C23 117.1(7) . .
F4 C26 C23 115.7(5) . .
F5 C26 C23 114.4(5) . .
F4' C26 C23 115.7(9) . .
F6 C26 C23 108.8(5) . .
F5' C26 C23 110.0(5) . .
C28 C27 C32 120.8(4) . .
C27 C28 C29 119.5(4) . .
C30 C29 C28 119.7(4) . .
C31 C30 C29 120.4(3) . .
C30 C31 C32 119.9(3) . .
C27 C32 C31 119.7(4) . .
F4' F4 C26 80(3) . .
F4' F4 F5' 132(4) . .
C26 F4 F5' 56.7(14) . .
F4 F4' C26 77(2) . .
F4 F4' F6 125(3) . .
C26 F4' F6 52.5(12) . .
F5' F5 F6' 129(2) . .
F5' F5 C26 74.1(10) . .
F6' F5 C26 59.9(12) . .
F5 F5' C26 59.7(7) . .
F5 F5' F4 100.0(11) . .
C26 F5' F4 48.1(7) . .
F6' F6 C26 57.7(9) . .
F6' F6 F4' 94.1(17) . .
C26 F6 F4' 46.4(8) . .
F6 F6' F5 138.1(18) . .
F6 F6' C26 75.6(11) . .
F5 F6' C26 64.5(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C19 2.083(2) .
Pt1 C19 2.083(2) 2
Pt1 P1 2.3180(5) .
Pt1 P1 2.3180(5) 2
P1 C1 1.822(2) .
P1 C7 1.829(2) .
P1 C13 1.834(2) .
C1 C6 1.388(3) .
C1 C2 1.395(3) .
C2 C3 1.387(3) .
C3 C4 1.380(4) .
C4 C5 1.375(4) .
C5 C6 1.397(4) .
C7 C12 1.394(3) .
C7 C8 1.395(3) .
C8 C9 1.387(4) .
C9 C10 1.383(4) .
C10 C11 1.384(4) .
C11 C12 1.383(4) .
C13 C14 1.391(4) .
C13 C18 1.394(3) .
C14 C15 1.388(3) .
C15 C16 1.380(4) .
C16 C17 1.372(5) .
C17 C18 1.386(4) .
C19 C24 1.398(3) .
C19 C20 1.406(3) .
C20 C21 1.390(4) .
C21 C22 1.377(4) .
C21 C25 1.493(4) .
C22 C23 1.391(4) .
C23 C24 1.385(4) .
C23 C26 1.491(4) .
C25 F2 1.317(4) .
C25 F3 1.328(4) .
C25 F1 1.350(4) .
C26 F6' 1.216(12) .
C26 F4 1.259(9) .
C26 F5 1.268(10) .
C26 F4' 1.272(14) .
C26 F6 1.393(8) .
C26 F5' 1.412(12) .
C27 C28 1.362(6) .
C27 C32 1.364(5) .
C28 C29 1.378(6) .
C29 C30 1.372(5) .
C30 C31 1.358(6) .
C31 C32 1.376(5) .
F4 F4' 0.51(3) .
F4 F5' 1.63(3) .
F4' F6 1.73(4) .
F5 F5' 1.06(3) .
F5 F6' 1.16(6) .
F6 F6' 1.05(3) .
