#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:32:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179850 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/46/7014625.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_7014625
loop_
_publ_author_name
'Barnes, Nicholas A.'
'Brisdon, Alan K.'
'William Brown, F. R.'
'Cross, Wendy I.'
'Crossley, Ian R.'
'Fish, Cheryl'
'Herbert, Christopher J.'
'Pritchard, Robin G.'
'Warren, John E.'
_publ_section_title
;
 Synthesis of gold(i) fluoroalkyl and fluoroalkenyl-substituted
 phosphine complexes and factors affecting their crystal packing.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1743
_journal_page_last               1750
_journal_paper_doi               10.1039/c0dt01014f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C14 H10 Au Cl2 F2 P'
_chemical_formula_sum            'C14 H10 Au Cl2 F2 P'
_chemical_formula_weight         515.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.631(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2980(4)
_cell_length_b                   9.3190(3)
_cell_length_c                   16.0560(6)
_cell_measurement_reflns_used    3615
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     1514.40(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.092119
_diffrn_orient_matrix_UB_12      0.0127733
_diffrn_orient_matrix_UB_13      -0.0103622
_diffrn_orient_matrix_UB_21      0.0201014
_diffrn_orient_matrix_UB_22      0.0652241
_diffrn_orient_matrix_UB_23      0.0501862
_diffrn_orient_matrix_UB_31      0.0295272
_diffrn_orient_matrix_UB_32      -0.0842531
_diffrn_orient_matrix_UB_33      0.0372804
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2794
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.97
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    10.179
_exptl_absorpt_correction_T_max  0.3427
_exptl_absorpt_correction_T_min  0.2541
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         6.491
_refine_diff_density_min         -2.363
_refine_diff_density_rms         0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.072
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0708P)²+69.7591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1954
_reflns_number_gt                1908
_reflns_number_total             2794
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0DT01014F.TXT
_cod_data_source_block           Ph2CClCF2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7014625
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3182(17) 0.1906(19) 0.4360(11) 0.038(4) Uani 1 1 d . . .
C2 C 0.292(2) 0.080(2) 0.3870(12) 0.048(5) Uani 1 1 d . . .
C3 C 0.2689(16) 0.369(2) 0.5728(11) 0.039(4) Uani 1 1 d . . .
C4 C 0.305(2) 0.272(2) 0.6386(12) 0.048(5) Uani 1 1 d . . .
H4 H 0.2963 0.1743 0.6272 0.058 Uiso 1 1 calc R . .
C5 C 0.353(2) 0.315(2) 0.7189(14) 0.056(5) Uani 1 1 d . . .
H5 H 0.3742 0.2478 0.762 0.067 Uiso 1 1 calc R . .
C6 C 0.371(2) 0.460(2) 0.7366(12) 0.052(5) Uani 1 1 d . . .
H6 H 0.404 0.4901 0.7917 0.062 Uiso 1 1 calc R . .
C7 C 0.341(2) 0.557(2) 0.6731(11) 0.047(5) Uani 1 1 d . . .
H7 H 0.3548 0.6547 0.6843 0.057 Uiso 1 1 calc R . .
C8 C 0.2899(18) 0.511(2) 0.5911(11) 0.043(4) Uani 1 1 d . . .
H8 H 0.2696 0.5785 0.5479 0.051 Uiso 1 1 calc R . .
C9 C 0.1835(19) 0.4636(19) 0.4004(11) 0.042(4) Uani 1 1 d . . .
C10 C 0.292(2) 0.528(2) 0.3798(10) 0.044(4) Uani 1 1 d . . .
H10 H 0.3743 0.4866 0.3986 0.053 Uiso 1 1 calc R . .
C11 C 0.284(2) 0.655(2) 0.3309(13) 0.056(5) Uani 1 1 d . . .
H11 H 0.3603 0.6997 0.3202 0.067 Uiso 1 1 calc R . .
C12 C 0.159(2) 0.7108(19) 0.2991(12) 0.048(5) Uani 1 1 d . . .
H12 H 0.1496 0.792 0.2648 0.058 Uiso 1 1 calc R . .
C13 C 0.049(2) 0.643(2) 0.3195(14) 0.059(6) Uani 1 1 d . . .
H13 H -0.0341 0.6812 0.2998 0.071 Uiso 1 1 calc R . .
C14 C 0.0616(18) 0.521(2) 0.3688(11) 0.043(4) Uani 1 1 d . . .
H14 H -0.0138 0.4762 0.3807 0.051 Uiso 1 1 calc R . .
P1 P 0.1952(4) 0.3072(5) 0.4680(3) 0.0326(9) Uani 1 1 d . . .
Au1 Au 0.00009(6) 0.20329(7) 0.46560(4) 0.0379(3) Uani 1 1 d . . .
F1 F 0.1677(11) 0.0417(14) 0.3513(7) 0.057(3) Uani 1 1 d . . .
F2 F 0.3746(12) -0.0094(12) 0.3639(7) 0.055(3) Uani 1 1 d . . .
Cl1 Cl -0.2059(4) 0.1066(5) 0.4573(3) 0.0462(11) Uani 1 1 d . . .
Cl2 Cl 0.4853(4) 0.2236(5) 0.4723(3) 0.0540(13) Uani 1 1 d . . .
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 0 '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'
F F 0.0171 0.0103 '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'
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
C2 C1 Cl2 115.2(15) . . ?
C2 C1 P1 124.8(15) . . ?
Cl2 C1 P1 120.0(10) . . ?
C1 C2 F2 127.9(19) . . ?
C1 C2 F1 123(2) . . ?
F2 C2 F1 109.2(17) . . ?
C8 C3 C4 117.3(17) . . ?
C8 C3 P1 122.0(14) . . ?
C4 C3 P1 120.7(15) . . ?
C5 C4 C3 122(2) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 120(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.7(18) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 119.7(19) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C3 C8 C7 121.3(17) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C14 118.4(18) . . ?
C10 C9 P1 122.3(15) . . ?
C14 C9 P1 119.3(14) . . ?
C9 C10 C11 123(2) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C12 C11 C10 118(2) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C13 C12 C11 118.8(18) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 121.3(19) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 120.9(18) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C9 P1 C3 105.9(8) . . ?
C9 P1 C1 106.6(9) . . ?
C3 P1 C1 105.0(8) . . ?
C9 P1 Au1 112.4(6) . . ?
C3 P1 Au1 112.2(6) . . ?
C1 P1 Au1 114.2(6) . . ?
P1 Au1 Cl1 176.55(16) . . ?
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
C1 C2 1.29(3) . ?
C1 Cl2 1.739(18) . ?
C1 P1 1.814(18) . ?
C2 F2 1.29(2) . ?
C2 F1 1.35(2) . ?
C3 C8 1.37(3) . ?
C3 C4 1.39(3) . ?
C3 P1 1.807(18) . ?
C4 C5 1.35(3) . ?
C4 H4 0.93 . ?
C5 C6 1.38(3) . ?
C5 H5 0.93 . ?
C6 C7 1.36(3) . ?
C6 H6 0.93 . ?
C7 C8 1.39(3) . ?
C7 H7 0.93 . ?
C8 H8 0.93 . ?
C9 C10 1.36(3) . ?
C9 C14 1.37(3) . ?
C9 P1 1.808(19) . ?
C10 C11 1.41(3) . ?
C10 H10 0.93 . ?
C11 C12 1.40(3) . ?
C11 H11 0.93 . ?
C12 C13 1.38(3) . ?
C12 H12 0.93 . ?
C13 C14 1.38(3) . ?
C13 H13 0.93 . ?
C14 H14 0.93 . ?
P1 Au1 2.224(4) . ?
Au1 Cl1 2.286(4) . ?
