#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/70/7027079.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_7027079
loop_
_publ_author_name
'Banger, Kulbinder K.'
'Banham, Russell P.'
'Brisdon, Alan K.'
'Cross, Wendy I.'
'Damant, Greame'
'Parsons, Simon'
'Pritchard, Robin G.'
'Sousa-Pedrares, Antonio'
_publ_section_title
;
 Synthesis and co-ordination chemistry of perfluorovinyl phosphine
 derivatives. Single crystal structures of PPh(CFCF2)2,
 cis-[PtCl2{PPh2(CFCF2)}2] and [{AuCl[PPh2(CFCF2)]}2]
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              427
_journal_paper_doi               10.1039/a806535g
_journal_year                    1999
_chemical_formula_sum            'C28.5 H21 Au2 Cl3 F6 P2'
_chemical_formula_weight         1039.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.493(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.1903(14)
_cell_length_b                   9.8220(15)
_cell_length_c                   31.974(4)
_cell_measurement_temperature    203(2)
_cell_volume                     6165.7(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            5591
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    9.926
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.336
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0420P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                4519
_reflns_number_total             5591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            806535gsup1.cif
_cod_data_source_block           kal4b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6165.7(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C28.50 H21 Au2 Cl3 F6 P2'
_cod_database_code               7027079
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, 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
Au1 Au 0.173238(15) 0.87198(3) 0.146564(10) 0.02583(10) Uani 1 1 d .
Au2 Au 0.272197(16) 0.91598(3) 0.082999(10) 0.02701(10) Uani 1 1 d .
Cl1 Cl 0.22626(11) 1.0724(2) 0.17069(7) 0.0377(5) Uani 1 1 d .
Cl2 Cl 0.17761(11) 1.0016(2) 0.03727(7) 0.0420(6) Uani 1 1 d .
Cl3 Cl 0.02554(18) 0.9540(4) 0.21139(12) 0.0922(11) Uani 1 1 d .
P1 P 0.12070(10) 0.6766(2) 0.12611(6) 0.0240(4) Uani 1 1 d .
P2 P 0.36465(10) 0.8264(2) 0.12548(6) 0.0244(4) Uani 1 1 d .
F1 F 0.0681(3) 0.4666(5) 0.15982(16) 0.0494(14) Uani 1 1 d .
F2 F 0.1054(3) 0.5314(6) 0.24099(17) 0.0630(17) Uani 1 1 d .
F3 F 0.1561(3) 0.7130(6) 0.22887(16) 0.0528(14) Uani 1 1 d .
F4 F 0.4586(3) 0.8981(5) 0.19595(16) 0.0472(14) Uani 1 1 d .
F5 F 0.4465(3) 1.1631(6) 0.1873(2) 0.075(2) Uani 1 1 d .
F6 F 0.3678(3) 1.1493(5) 0.1292(2) 0.0633(17) Uani 1 1 d .
C1 C 0.1654(4) 0.5603(8) 0.0989(3) 0.0267(18) Uani 1 1 d .
C2 C 0.1849(4) 0.6109(9) 0.0630(3) 0.034(2) Uani 1 1 d .
H2 H 0.1744 0.7003 0.0544 0.040 Uiso 1 1 calc R
C3 C 0.2195(4) 0.5305(11) 0.0403(3) 0.042(2) Uani 1 1 d .
H3 H 0.2327 0.5649 0.0164 0.050 Uiso 1 1 calc R
C4 C 0.2345(5) 0.3960(10) 0.0535(3) 0.048(3) Uani 1 1 d .
H4 H 0.2578 0.3406 0.0382 0.058 Uiso 1 1 calc R
C5 C 0.2154(4) 0.3449(9) 0.0886(3) 0.040(2) Uani 1 1 d .
H5 H 0.2252 0.2551 0.0971 0.048 Uiso 1 1 calc R
C6 C 0.1814(4) 0.4285(9) 0.1112(3) 0.037(2) Uani 1 1 d .
H6 H 0.1689 0.3945 0.1354 0.045 Uiso 1 1 calc R
C7 C 0.0374(4) 0.6928(8) 0.0903(3) 0.0267(18) Uani 1 1 d .
C8 C 0.0070(4) 0.5838(9) 0.0652(3) 0.036(2) Uani 1 1 d .
H8 H 0.0292 0.5004 0.0667 0.043 Uiso 1 1 calc R
C9 C -0.0564(4) 0.6012(9) 0.0381(3) 0.036(2) Uani 1 1 d .
H9 H -0.0770 0.5291 0.0211 0.044 Uiso 1 1 calc R
C10 C -0.0891(4) 0.7234(10) 0.0361(3) 0.041(2) Uani 1 1 d .
H10 H -0.1316 0.7341 0.0175 0.049 Uiso 1 1 calc R
C11 C -0.0601(5) 0.8300(9) 0.0611(3) 0.042(2) Uani 1 1 d .
H11 H -0.0829 0.9127 0.0598 0.051 Uiso 1 1 calc R
C12 C 0.0035(4) 0.8141(9) 0.0883(3) 0.033(2) Uani 1 1 d .
H12 H 0.0234 0.8864 0.1055 0.040 Uiso 1 1 calc R
C13 C 0.1047(4) 0.5800(9) 0.1705(3) 0.033(2) Uani 1 1 d .
C14 C 0.1215(4) 0.6071(9) 0.2112(3) 0.037(2) Uani 1 1 d .
C15 C 0.3472(4) 0.6997(8) 0.1621(2) 0.0275(18) Uani 1 1 d .
C16 C 0.3484(4) 0.5630(9) 0.1537(3) 0.037(2) Uani 1 1 d .
H16 H 0.3616 0.5329 0.1293 0.044 Uiso 1 1 calc R
C17 C 0.3302(5) 0.4698(10) 0.1814(3) 0.050(3) Uani 1 1 d .
H17 H 0.3302 0.3773 0.1753 0.060 Uiso 1 1 calc R
C18 C 0.3124(5) 0.5134(12) 0.2177(3) 0.053(3) Uani 1 1 d .
H18 H 0.3013 0.4502 0.2366 0.064 Uiso 1 1 calc R
C19 C 0.3107(5) 0.6482(12) 0.2264(3) 0.053(3) Uani 1 1 d .
H19 H 0.2986 0.6769 0.2513 0.064 Uiso 1 1 calc R
C20 C 0.3266(4) 0.7419(10) 0.1989(3) 0.038(2) Uani 1 1 d .
H20 H 0.3238 0.8342 0.2046 0.045 Uiso 1 1 calc R
C21 C 0.4251(4) 0.7545(8) 0.0976(3) 0.0255(18) Uani 1 1 d .
C22 C 0.4897(4) 0.7178(8) 0.1206(3) 0.036(2) Uani 1 1 d .
H22 H 0.5007 0.7236 0.1504 0.043 Uiso 1 1 calc R
C23 C 0.5376(4) 0.6726(9) 0.0993(3) 0.039(2) Uani 1 1 d .
H23 H 0.5806 0.6461 0.1147 0.047 Uiso 1 1 calc R
C24 C 0.5215(5) 0.6672(10) 0.0560(3) 0.044(2) Uani 1 1 d .
H24 H 0.5543 0.6415 0.0414 0.053 Uiso 1 1 calc R
C25 C 0.4571(5) 0.6994(10) 0.0332(3) 0.047(3) Uani 1 1 d .
H25 H 0.4457 0.6893 0.0035 0.056 Uiso 1 1 calc R
C26 C 0.4089(4) 0.7465(8) 0.0540(3) 0.034(2) Uani 1 1 d .
H26 H 0.3659 0.7725 0.0384 0.040 Uiso 1 1 calc R
C27 C 0.4117(4) 0.9478(9) 0.1621(3) 0.0308(19) Uani 1 1 d .
C28 C 0.4095(5) 1.0777(11) 0.1598(3) 0.049(3) Uani 1 1 d .
C29 C 0.0000 1.0570(15) 0.2500 0.066(5) Uani 1 2 d S
H29A H 0.0375 1.1149 0.2641 0.079 Uiso 0.50 1 calc PR
H29B H -0.0375 1.1149 0.2359 0.079 Uiso 0.50 1 calc PR
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'
Au Au -2.0133 8.8022 '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'
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
P1 Au1 Cl1 177.36(8) .
P1 Au1 Au2 104.87(5) .
Cl1 Au1 Au2 77.59(5) .
P2 Au2 Cl2 177.65(8) .
P2 Au2 Au1 96.81(5) .
Cl2 Au2 Au1 84.44(6) .
C13 P1 C1 104.4(4) .
C13 P1 C7 103.6(4) .
C1 P1 C7 104.3(4) .
C13 P1 Au1 112.7(3) .
C1 P1 Au1 115.6(3) .
C7 P1 Au1 114.9(3) .
C27 P2 C15 101.0(4) .
C27 P2 C21 105.5(4) .
C15 P2 C21 107.9(4) .
C27 P2 Au2 112.3(3) .
C15 P2 Au2 114.1(2) .
C21 P2 Au2 114.9(3) .
C6 C1 C2 118.9(8) .
C6 C1 P1 124.9(7) .
C2 C1 P1 116.2(6) .
C3 C2 C1 120.6(8) .
C2 C3 C4 119.0(9) .
C5 C4 C3 120.9(8) .
C4 C5 C6 118.9(9) .
C1 C6 C5 121.7(9) .
C12 C7 C8 119.7(7) .
C12 C7 P1 119.2(6) .
C8 C7 P1 121.1(6) .
C9 C8 C7 119.1(8) .
C10 C9 C8 120.4(8) .
C11 C10 C9 120.8(8) .
C10 C11 C12 119.4(8) .
C7 C12 C11 120.6(8) .
C14 C13 F1 115.4(8) .
C14 C13 P1 129.3(7) .
F1 C13 P1 115.3(6) .
C13 C14 F3 125.9(8) .
C13 C14 F2 124.4(8) .
F3 C14 F2 109.8(8) .
C16 C15 C20 118.5(8) .
C16 C15 P2 122.4(7) .
C20 C15 P2 119.0(7) .
C15 C16 C17 120.3(9) .
C18 C17 C16 120.0(10) .
C19 C18 C17 120.4(10) .
C18 C19 C20 120.5(10) .
C19 C20 C15 120.2(9) .
C26 C21 C22 120.0(8) .
C26 C21 P2 119.8(6) .
C22 C21 P2 119.9(6) .
C23 C22 C21 120.2(8) .
C24 C23 C22 119.4(8) .
C23 C24 C25 120.5(8) .
C24 C25 C26 120.7(9) .
C21 C26 C25 119.0(8) .
C28 C27 F4 114.5(8) .
C28 C27 P2 128.6(8) .
F4 C27 P2 116.8(6) .
C27 C28 F5 126.2(10) .
C27 C28 F6 125.2(9) .
F5 C28 F6 108.5(9) .
Cl3 C29 Cl3 110.0(8) 6_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.216(2) .
Au1 Cl1 2.288(2) .
Au1 Au2 3.1945(5) .
Au2 P2 2.218(2) .
Au2 Cl2 2.278(2) .
Cl3 C29 1.764(9) .
P1 C13 1.799(9) .
P1 C1 1.801(8) .
P1 C7 1.808(8) .
P2 C27 1.783(8) .
P2 C15 1.799(8) .
P2 C21 1.814(8) .
F1 C13 1.336(9) .
F2 C14 1.307(10) .
F3 C14 1.306(10) .
F4 C27 1.351(10) .
F5 C28 1.315(11) .
F6 C28 1.333(12) .
C1 C6 1.369(11) .
C1 C2 1.390(11) .
C2 C3 1.370(12) .
C3 C4 1.399(13) .
C4 C5 1.365(13) .
C5 C6 1.378(12) .
C7 C12 1.368(11) .
C7 C8 1.391(12) .
C8 C9 1.379(11) .
C9 C10 1.364(12) .
C10 C11 1.364(12) .
C11 C12 1.381(11) .
C13 C14 1.294(12) .
C15 C16 1.370(12) .
C15 C20 1.399(11) .
C16 C17 1.382(12) .
C17 C18 1.360(14) .
C18 C19 1.355(15) .
C19 C20 1.361(12) .
C21 C26 1.359(11) .
C21 C22 1.386(10) .
C22 C23 1.380(12) .
C23 C24 1.349(13) .
C24 C25 1.371(13) .
C25 C26 1.380(11) .
C27 C28 1.277(13) .
C29 Cl3 1.764(9) 6_556
