#------------------------------------------------------------------------------
#$Date: 2016-05-17 08:17:48 +0300 (Tue, 17 May 2016) $
#$Revision: 182985 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/55/7055570.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_7055570
loop_
_publ_author_name
'Molitor, Sebastian'
'Mahler, Christoph'
'Gessner, Viktoria H.'
_publ_section_title
;
 Synthesis and Solid-State Structures of Gold(I) Complexes of Diphosphines
;
_journal_name_full               'New J. Chem.'
_journal_paper_doi               10.1039/C6NJ00786D
_journal_year                    2016
_chemical_formula_moiety         'C40 H28 Au2 F10 O4 P2'
_chemical_formula_sum            'C40 H28 Au2 F10 O4 P2'
_chemical_formula_weight         1218.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-10 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                110.027(2)
_cell_angle_beta                 105.628(2)
_cell_angle_gamma                93.035(2)
_cell_formula_units_Z            1
_cell_length_a                   7.3242(5)
_cell_length_b                   11.2949(8)
_cell_length_c                   13.0454(9)
_cell_measurement_reflns_used    7522
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.91
_cell_volume                     963.80(12)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11518
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.991
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_min         2.912
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    7.776
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5250
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_description       plate
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.016
_refine_diff_density_max         2.087
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²+2.4423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3209
_reflns_number_total             3400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj00786d2.cif
_cod_data_source_block           sad
_cod_database_code               7055570
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.392
_shelx_estimated_absorpt_t_max   0.886
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Au1 Au 0.15238(2) 0.97175(2) 0.31742(2) 0.01622(7) Uani 1 1 d . .
P1 P 0.34345(15) 0.97841(10) 0.48940(9) 0.0135(2) Uani 1 1 d . .
F1 F 0.0668(4) 0.7281(3) 0.0947(2) 0.0322(7) Uani 1 1 d . .
O1 O 0.2248(5) 0.4525(3) 0.4905(3) 0.0248(7) Uani 1 1 d . .
C1 C 0.3179(6) 0.8202(4) 0.4953(4) 0.0143(6) Uani 1 1 d . .
F2 F -0.1725(5) 0.6601(3) -0.1192(2) 0.0431(8) Uani 1 1 d . .
O2 O 0.3139(5) 1.4003(3) 0.9050(3) 0.0343(9) Uani 1 1 d . .
C2 C 0.2760(6) 0.7965(4) 0.5856(4) 0.0175(9) Uani 1 1 d . .
H2 H 0.2692 0.8656 0.6505 0.021 Uiso 1 1 calc R U
F3 F -0.3837(4) 0.8309(3) -0.1801(2) 0.0416(8) Uani 1 1 d . .
C3 C 0.2445(6) 0.6727(4) 0.5805(4) 0.0209(10) Uani 1 1 d . .
H3 H 0.2152 0.6570 0.6419 0.025 Uiso 1 1 calc R U
F4 F -0.3514(4) 1.0698(3) -0.0238(2) 0.0331(7) Uani 1 1 d . .
C4 C 0.2552(6) 0.5706(4) 0.4863(4) 0.0182(9) Uani 1 1 d . .
F5 F -0.1196(4) 1.1373(2) 0.1916(2) 0.0281(6) Uani 1 1 d . .
C5 C 0.2959(6) 0.5921(4) 0.3955(4) 0.0197(9) Uani 1 1 d . .
H5 H 0.3039 0.5228 0.3311 0.024 Uiso 1 1 calc R U
C6 C 0.3248(6) 0.7173(4) 0.4006(4) 0.0180(9) Uani 1 1 d . .
H6 H 0.3497 0.7326 0.3380 0.022 Uiso 1 1 calc R U
C7 C 0.2283(8) 0.3455(4) 0.3924(4) 0.0296(11) Uani 1 1 d . .
H7A H 0.1288 0.3441 0.3243 0.044 Uiso 1 1 calc R U
H7B H 0.2041 0.2662 0.4051 0.044 Uiso 1 1 calc R U
H7C H 0.3545 0.3529 0.3807 0.044 Uiso 1 1 calc R U
C8 C 0.3204(6) 1.0974(4) 0.6191(4) 0.0143(6) Uani 1 1 d . .
C9 C 0.2032(6) 1.1870(4) 0.6039(4) 0.0200(10) Uani 1 1 d . .
H9 H 0.1275 1.1773 0.5290 0.024 Uiso 1 1 calc R U
C10 C 0.1966(6) 1.2906(4) 0.6980(4) 0.0237(10) Uani 1 1 d . .
H10 H 0.1175 1.3522 0.6875 0.028 Uiso 1 1 calc R U
C11 C 0.3052(7) 1.3037(4) 0.8066(4) 0.0233(10) Uani 1 1 d . .
C12 C 0.4214(6) 1.2121(4) 0.8214(4) 0.0219(10) Uani 1 1 d . .
H12 H 0.4962 1.2207 0.8962 0.026 Uiso 1 1 calc R U
C13 C 0.4268(6) 1.1097(4) 0.7274(4) 0.0158(9) Uani 1 1 d . .
H13 H 0.5046 1.0475 0.7377 0.019 Uiso 1 1 calc R U
C14 C 0.2075(10) 1.5007(5) 0.8962(6) 0.0530(17) Uani 1 1 d . .
H14A H 0.2538 1.5422 0.8511 0.079 Uiso 1 1 calc R U
H14B H 0.2247 1.5636 0.9731 0.079 Uiso 1 1 calc R U
H14C H 0.0709 1.4653 0.8585 0.079 Uiso 1 1 calc R U
C15 C -0.0190(6) 0.9356(5) 0.1533(4) 0.0210(10) Uani 1 1 d . .
C16 C -0.0373(6) 0.8162(4) 0.0689(4) 0.0210(10) Uani 1 1 d . .
C17 C -0.1582(7) 0.7778(5) -0.0423(4) 0.0284(8) Uani 1 1 d . .
C18 C -0.2659(7) 0.8631(5) -0.0730(4) 0.0284(8) Uani 1 1 d . .
C19 C -0.2483(6) 0.9851(4) 0.0078(4) 0.0230(7) Uani 1 1 d . .
C20 C -0.1257(6) 1.0176(4) 0.1188(4) 0.0230(7) 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 0.0000 0.0000 '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'
Au Au -2.0133 8.8022 '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
C15 Au1 P1 171.05(14) . .
C1 P1 C8 110.41(19) . .
C1 P1 P1 103.28(14) . 2_676
C8 P1 P1 102.24(14) . 2_676
C1 P1 Au1 109.26(14) . .
C8 P1 Au1 118.06(14) . .
P1 P1 Au1 112.47(7) 2_676 .
C4 O1 C7 116.9(3) . .
C6 C1 C2 118.9(4) . .
C6 C1 P1 117.8(3) . .
C2 C1 P1 123.1(3) . .
C11 O2 C14 117.7(4) . .
C3 C2 C1 120.0(4) . .
C2 C3 C4 120.6(4) . .
O1 C4 C5 123.8(4) . .
O1 C4 C3 115.9(4) . .
C5 C4 C3 120.3(4) . .
C4 C5 C6 118.8(4) . .
C1 C6 C5 121.4(4) . .
C13 C8 C9 120.0(4) . .
C13 C8 P1 123.2(3) . .
C9 C8 P1 116.4(3) . .
C10 C9 C8 120.2(4) . .
C11 C10 C9 119.7(4) . .
O2 C11 C10 125.8(4) . .
O2 C11 C12 114.4(4) . .
C10 C11 C12 119.8(4) . .
C13 C12 C11 120.0(4) . .
C8 C13 C12 120.3(4) . .
C20 C15 C16 115.3(4) . .
C20 C15 Au1 125.6(4) . .
C16 C15 Au1 119.1(3) . .
F1 C16 C17 116.0(4) . .
F1 C16 C15 119.6(4) . .
C17 C16 C15 124.4(4) . .
F2 C17 C18 120.1(4) . .
F2 C17 C16 121.5(4) . .
C18 C17 C16 118.4(5) . .
F3 C18 C17 120.7(5) . .
F3 C18 C19 120.0(5) . .
C17 C18 C19 119.3(4) . .
F4 C19 C20 121.4(4) . .
F4 C19 C18 119.0(4) . .
C20 C19 C18 119.6(4) . .
F5 C20 C15 121.5(4) . .
F5 C20 C19 115.5(4) . .
C15 C20 C19 123.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C15 2.056(4) .
Au1 P1 2.2758(11) .
P1 C1 1.816(4) .
P1 C8 1.821(4) .
P1 P1 2.241(2) 2_676
F1 C16 1.363(5) .
O1 C4 1.362(5) .
O1 C7 1.437(6) .
C1 C6 1.391(6) .
C1 C2 1.399(6) .
F2 C17 1.341(6) .
O2 C11 1.354(6) .
O2 C14 1.429(7) .
C2 C3 1.382(6) .
F3 C18 1.342(5) .
C3 C4 1.392(6) .
F4 C19 1.354(5) .
C4 C5 1.389(6) .
F5 C20 1.350(5) .
C5 C6 1.395(6) .
C8 C13 1.372(6) .
C8 C9 1.392(6) .
C9 C10 1.391(7) .
C10 C11 1.378(7) .
C11 C12 1.404(7) .
C12 C13 1.380(6) .
C15 C20 1.357(7) .
C15 C16 1.390(7) .
C16 C17 1.383(6) .
C17 C18 1.372(7) .
C18 C19 1.393(7) .
C19 C20 1.393(7) .
