#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:50:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179734 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/30/7003092.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_7003092
loop_
_publ_author_name
'Barnes, Nicholas A.'
'Brisdon, Alan K.'
'Brown, F. R. William'
'Cross, Wendy I.'
'Herbert, Christopher J.'
'Pritchard, Robin G.'
'Sadiq, Ghazala'
_publ_section_title
;
 The coordination chemistry of perfluorovinyl substituted phosphine
 ligands, a crystallographic and spectroscopic study.
 Co-crystallisation of both cis- and trans-isomers of
 [PtCl2{PiPr2(CFCF2)}2] within the same unit cell
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              101
_journal_paper_doi               10.1039/b711825b
_journal_year                    2008
_chemical_formula_moiety         'C16 H28 Cl2 F6 P2 Pt1'
_chemical_formula_sum            'C16 H28 Cl2 F6 P2 Pt'
_chemical_formula_weight         662.3
_chemical_name_systematic
;
cis and trans -bis(diisopropylperfluorovinylphosphine)platinum(II) chloride
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.315(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   8.1294(9)
_cell_length_b                   16.184(7)
_cell_length_c                   25.965(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3410.4(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6444
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    6.595
_exptl_absorpt_correction_T_max  0.4379
_exptl_absorpt_correction_T_min  0.3522
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was 5
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.402
_refine_diff_density_min         -4.298
_refine_diff_density_rms         0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.128
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1304P)²+19.9058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1842
_reflns_number_gt                4824
_reflns_number_total             5986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711825b.txt
_cod_data_source_block           nb2b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3410.4(18)
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               7003092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.48334(6) 0.06482(2) 0.296421(16) 0.02690(18) Uani 1 1 d . . .
Pt2 Pt 0.0000 0.0000 0.0000 0.0273(2) Uani 1 2 d S . .
Cl1 Cl 0.6094(5) 0.1610(2) 0.24438(14) 0.0557(11) Uani 1 1 d . . .
Cl2 Cl 0.5275(6) -0.0310(2) 0.23189(13) 0.0634(12) Uani 1 1 d . . .
Cl3 Cl -0.0298(5) -0.10277(19) 0.05945(12) 0.0454(8) Uani 1 1 d . . .
P1 P 0.4710(4) 0.16948(17) 0.35272(11) 0.0270(6) Uani 1 1 d . . .
P2 P 0.3588(4) -0.03984(18) 0.33555(12) 0.0307(7) Uani 1 1 d . . .
P3 P 0.0766(4) 0.0884(2) 0.06593(12) 0.0349(7) Uani 1 1 d . . .
F1 F 0.1753(9) 0.1477(5) 0.3866(3) 0.051(2) Uani 1 1 d . . .
F2 F 0.2338(13) 0.1530(6) 0.4861(4) 0.073(3) Uani 1 1 d . . .
F3 F 0.4953(14) 0.1677(7) 0.4821(3) 0.076(3) Uani 1 1 d . . .
F4 F 0.4674(11) -0.0191(5) 0.4325(3) 0.049(2) Uani 1 1 d . . .
F5 F 0.1970(13) -0.0220(5) 0.4808(4) 0.067(3) Uani 1 1 d . . .
F6 F 0.0412(11) -0.0407(6) 0.4110(3) 0.058(2) Uani 1 1 d . . .
F7 F 0.1359(15) 0.2529(5) 0.0727(4) 0.081(3) Uani 1 1 d . . .
F8 F -0.1339(15) 0.3049(5) 0.0225(4) 0.076(3) Uani 1 1 d . . .
F9 F -0.2265(11) 0.1816(6) 0.0100(4) 0.061(2) Uani 1 1 d . . .
C1 C 0.3341(16) 0.1580(7) 0.4049(5) 0.033(3) Uani 1 1 d . . .
C2 C 0.353(2) 0.1608(8) 0.4545(5) 0.048(4) Uani 1 1 d . . .
C3 C 0.6740(17) 0.1940(9) 0.3870(5) 0.041(3) Uani 1 1 d . . .
H3 H 0.6529 0.2260 0.4180 0.050 Uiso 1 1 calc R . .
C4 C 0.7604(19) 0.1159(11) 0.4036(6) 0.059(4) Uani 1 1 d . . .
H4A H 0.7865 0.0847 0.3737 0.088 Uiso 1 1 calc R . .
H4B H 0.6899 0.0838 0.4243 0.088 Uiso 1 1 calc R . .
H4C H 0.8601 0.1292 0.4235 0.088 Uiso 1 1 calc R . .
C5 C 0.780(2) 0.2464(11) 0.3531(7) 0.070(5) Uani 1 1 d . . .
H5A H 0.8819 0.2596 0.3718 0.105 Uiso 1 1 calc R . .
H5B H 0.7224 0.2965 0.3438 0.105 Uiso 1 1 calc R . .
H5C H 0.8021 0.2162 0.3225 0.105 Uiso 1 1 calc R . .
C6 C 0.3912(18) 0.2655(7) 0.3241(5) 0.040(3) Uani 1 1 d . . .
H6 H 0.4774 0.2870 0.3029 0.048 Uiso 1 1 calc R . .
C7 C 0.246(2) 0.2540(11) 0.2895(8) 0.077(6) Uani 1 1 d . . .
H7A H 0.1595 0.2295 0.3081 0.115 Uiso 1 1 calc R . .
H7B H 0.2723 0.2183 0.2616 0.115 Uiso 1 1 calc R . .
H7C H 0.2096 0.3065 0.2759 0.115 Uiso 1 1 calc R . .
C8 C 0.363(2) 0.3321(8) 0.3653(6) 0.061(5) Uani 1 1 d . . .
H8A H 0.3416 0.3843 0.3486 0.091 Uiso 1 1 calc R . .
H8B H 0.4601 0.3366 0.3881 0.091 Uiso 1 1 calc R . .
H8C H 0.2710 0.3168 0.3846 0.091 Uiso 1 1 calc R . .
C9 C 0.3229(18) -0.0292(7) 0.4031(5) 0.039(3) Uani 1 1 d . . .
C10 C 0.194(2) -0.0305(8) 0.4313(4) 0.044(4) Uani 1 1 d . . .
C11 C 0.155(2) -0.0656(9) 0.3065(6) 0.052(4) Uani 1 1 d . . .
H11 H 0.0987 -0.1005 0.3309 0.062 Uiso 1 1 calc R . .
C12 C 0.0499(19) 0.0124(10) 0.2968(6) 0.054(4) Uani 1 1 d . . .
H12A H 0.0826 0.0394 0.2660 0.081 Uiso 1 1 calc R . .
H12B H 0.0662 0.0493 0.3256 0.081 Uiso 1 1 calc R . .
H12C H -0.0643 -0.0026 0.2926 0.081 Uiso 1 1 calc R . .
C13 C 0.163(3) -0.1155(13) 0.2540(8) 0.091(7) Uani 1 1 d . . .
H13A H 0.0550 -0.1339 0.2427 0.136 Uiso 1 1 calc R . .
H13B H 0.2346 -0.1624 0.2594 0.136 Uiso 1 1 calc R . .
H13C H 0.2060 -0.0802 0.2282 0.136 Uiso 1 1 calc R . .
C14 C 0.4836(18) -0.1357(7) 0.3386(6) 0.044(3) Uani 1 1 d . . .
H14 H 0.4785 -0.1568 0.3032 0.053 Uiso 1 1 calc R . .
C15 C 0.661(2) -0.1215(10) 0.3517(7) 0.064(5) Uani 1 1 d . . .
H15A H 0.6775 -0.1092 0.3878 0.096 Uiso 1 1 calc R . .
H15B H 0.6989 -0.0759 0.3319 0.096 Uiso 1 1 calc R . .
H15C H 0.7224 -0.1702 0.3439 0.096 Uiso 1 1 calc R . .
C16 C 0.409(2) -0.2039(9) 0.3701(6) 0.061(4) Uani 1 1 d . . .
H16A H 0.4714 -0.2538 0.3669 0.092 Uiso 1 1 calc R . .
H16B H 0.2970 -0.2133 0.3577 0.092 Uiso 1 1 calc R . .
H16C H 0.4113 -0.1877 0.4057 0.092 Uiso 1 1 calc R . .
C17 C 0.0248(19) 0.1961(8) 0.0534(5) 0.041(3) Uani 1 1 d . . .
C18 C -0.106(2) 0.2255(8) 0.0302(6) 0.050(4) Uani 1 1 d . . .
C19 C 0.298(2) 0.0900(11) 0.0763(7) 0.062(5) Uani 1 1 d . . .
H19 H 0.3266 0.1315 0.1028 0.075 Uiso 1 1 calc R . .
C20 C 0.360(2) 0.0055(12) 0.0966(8) 0.079(6) Uani 1 1 d . . .
H20A H 0.3353 -0.0361 0.0710 0.119 Uiso 1 1 calc R . .
H20B H 0.3071 -0.0080 0.1276 0.119 Uiso 1 1 calc R . .
H20C H 0.4773 0.0079 0.1039 0.119 Uiso 1 1 calc R . .
C21 C 0.382(2) 0.1145(14) 0.0273(8) 0.080(6) Uani 1 1 d . . .
H21A H 0.4974 0.1221 0.0352 0.121 Uiso 1 1 calc R . .
H21B H 0.3343 0.1651 0.0140 0.121 Uiso 1 1 calc R . .
H21C H 0.3654 0.0716 0.0020 0.121 Uiso 1 1 calc R . .
C22 C -0.011(2) 0.0706(8) 0.1298(5) 0.047(4) Uani 1 1 d . . .
H22 H 0.0237 0.0156 0.1418 0.057 Uiso 1 1 calc R . .
C23 C 0.052(3) 0.1328(12) 0.1700(6) 0.078(6) Uani 1 1 d . . .
H23A H 0.0337 0.1878 0.1569 0.118 Uiso 1 1 calc R . .
H23B H 0.1677 0.1243 0.1775 0.118 Uiso 1 1 calc R . .
H23C H -0.0058 0.1257 0.2009 0.118 Uiso 1 1 calc R . .
C24 C -0.197(2) 0.0705(9) 0.1229(6) 0.051(4) Uani 1 1 d . . .
H24A H -0.2427 0.0506 0.1539 0.077 Uiso 1 1 calc R . .
H24B H -0.2311 0.0352 0.0946 0.077 Uiso 1 1 calc R . .
H24C H -0.2355 0.1257 0.1159 0.077 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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'
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
P1 Pt1 P2 103.68(11) . . ?
P1 Pt1 Cl2 170.86(13) . . ?
P2 Pt1 Cl2 85.14(12) . . ?
P1 Pt1 Cl1 84.93(12) . . ?
P2 Pt1 Cl1 171.18(12) . . ?
Cl2 Pt1 Cl1 86.35(13) . . ?
P3 Pt2 P3 180.00(17) . 3 ?
P3 Pt2 Cl3 90.88(12) . 3 ?
P3 Pt2 Cl3 89.12(12) 3 3 ?
P3 Pt2 Cl3 89.12(12) . . ?
P3 Pt2 Cl3 90.88(12) 3 . ?
Cl3 Pt2 Cl3 180.00(15) 3 . ?
C1 P1 C6 99.9(6) . . ?
C1 P1 C3 103.2(6) . . ?
C6 P1 C3 107.2(7) . . ?
C1 P1 Pt1 117.5(4) . . ?
C6 P1 Pt1 113.9(4) . . ?
C3 P1 Pt1 113.5(4) . . ?
C9 P2 C11 103.2(7) . . ?
C9 P2 C14 99.1(6) . . ?
C11 P2 C14 107.9(7) . . ?
C9 P2 Pt1 118.1(4) . . ?
C11 P2 Pt1 114.0(5) . . ?
C14 P2 Pt1 113.0(4) . . ?
C19 P3 C17 103.4(7) . . ?
C19 P3 C22 107.4(8) . . ?
C17 P3 C22 102.1(6) . . ?
C19 P3 Pt2 110.3(7) . . ?
C17 P3 Pt2 114.5(4) . . ?
C22 P3 Pt2 117.8(4) . . ?
C2 C1 F1 114.2(12) . . ?
C2 C1 P1 134.5(12) . . ?
F1 C1 P1 111.3(8) . . ?
C1 C2 F2 124.8(16) . . ?
C1 C2 F3 126.2(14) . . ?
F2 C2 F3 108.8(12) . . ?
C4 C3 C5 111.4(14) . . ?
C4 C3 P1 110.2(9) . . ?
C5 C3 P1 110.8(10) . . ?
C7 C6 C8 111.8(14) . . ?
C7 C6 P1 113.5(10) . . ?
C8 C6 P1 112.0(10) . . ?
C10 C9 F4 112.0(12) . . ?
C10 C9 P2 136.2(12) . . ?
F4 C9 P2 111.8(9) . . ?
F5 C10 C9 125.8(15) . . ?
F5 C10 F6 111.7(13) . . ?
C9 C10 F6 122.5(11) . . ?
C12 C11 C13 109.2(14) . . ?
C12 C11 P2 111.1(9) . . ?
C13 C11 P2 112.6(12) . . ?
C15 C14 C16 113.8(13) . . ?
C15 C14 P2 113.8(10) . . ?
C16 C14 P2 113.3(10) . . ?
C18 C17 F7 115.8(12) . . ?
C18 C17 P3 128.1(11) . . ?
F7 C17 P3 116.0(10) . . ?
C17 C18 F9 124.9(13) . . ?
C17 C18 F8 124.3(16) . . ?
F9 C18 F8 110.7(14) . . ?
C21 C19 C20 111.2(17) . . ?
C21 C19 P3 111.5(11) . . ?
C20 C19 P3 110.1(11) . . ?
C24 C22 C23 112.2(14) . . ?
C24 C22 P3 109.0(10) . . ?
C23 C22 P3 112.2(11) . . ?
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
Pt1 P1 2.243(3) . ?
Pt1 P2 2.246(3) . ?
Pt1 Cl2 2.326(3) . ?
Pt1 Cl1 2.336(3) . ?
Pt2 P3 2.290(3) . ?
Pt2 P3 2.290(3) 3 ?
Pt2 Cl3 2.292(3) 3 ?
Pt2 Cl3 2.292(3) . ?
P1 C1 1.813(12) . ?
P1 C6 1.826(13) . ?
P1 C3 1.871(14) . ?
P2 C9 1.802(13) . ?
P2 C11 1.832(15) . ?
P2 C14 1.853(12) . ?
P3 C19 1.805(16) . ?
P3 C17 1.818(13) . ?
P3 C22 1.865(14) . ?
F1 C1 1.360(15) . ?
F2 C2 1.311(16) . ?
F3 C2 1.330(19) . ?
F4 C9 1.373(16) . ?
F5 C10 1.291(15) . ?
F6 C10 1.332(18) . ?
F7 C17 1.364(15) . ?
F8 C18 1.317(16) . ?
F9 C18 1.296(18) . ?
C1 C2 1.289(19) . ?
C3 C4 1.50(2) . ?
C3 C5 1.52(2) . ?
C6 C7 1.45(2) . ?
C6 C8 1.543(18) . ?
C9 C10 1.31(2) . ?
C11 C12 1.54(2) . ?
C11 C13 1.59(2) . ?
C14 C15 1.48(2) . ?
C14 C16 1.521(19) . ?
C17 C18 1.28(2) . ?
C19 C21 1.53(2) . ?
C19 C20 1.54(2) . ?
C22 C24 1.51(2) . ?
C22 C23 1.52(2) . ?
