#------------------------------------------------------------------------------
#$Date: 2019-11-25 06:35:28 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/95/4129546.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_4129546
loop_
_publ_author_name
'Yang, Haifeng'
'Gabbaï, François P'
_publ_section_title
;
 Activation of a Hydroamination Gold Catalyst by Oxidation of a
 Redox-Noninnocent Chlorostibine Z-Ligand.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13425
_journal_page_last               13432
_journal_paper_doi               10.1021/jacs.5b07998
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C36 H28 Au F9 P2 Sb2'
_chemical_formula_weight         1133.99
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 117.1890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8662(17)
_cell_length_b                   14.3600(15)
_cell_length_c                   16.922(3)
_cell_measurement_temperature    110(2)
_cell_volume                     3645.6(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21946
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    5.646
_exptl_absorpt_correction_T_max  0.6021
_exptl_absorpt_correction_T_min  0.5507
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.747
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0334P)²+6.5310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                4193
_reflns_number_total             4513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b07998_si_003.cif
_cod_data_source_block           3_sbf6
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4129546
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.0000 0.531969(10) 0.2500 0.01809(6) Uani 1 2 d S . .
Sb1 Sb 0.0000 0.728323(18) 0.2500 0.01685(7) Uani 1 2 d S . .
F7 F 0.0000 0.86030(18) 0.2500 0.0332(7) Uani 1 2 d S . .
F8 F 0.10578(12) 0.72225(13) 0.36413(12) 0.0262(4) Uani 1 1 d . . .
P1 P 0.13603(5) 0.54130(5) 0.24727(5) 0.01802(15) Uani 1 1 d . . .
C1 C 0.08157(19) 0.7227(2) 0.18485(19) 0.0195(6) Uani 1 1 d . . .
C17 C 0.0827(3) 0.3653(3) 0.0427(3) 0.0443(10) Uani 1 1 d . . .
H17 H 0.0318 0.3481 -0.0106 0.053 Uiso 1 1 calc R . .
C2 C 0.0778(2) 0.8012(2) 0.1348(2) 0.0253(6) Uani 1 1 d . . .
H2 H 0.0391 0.8513 0.1302 0.030 Uiso 1 1 calc R . .
C3 C 0.1308(2) 0.8059(3) 0.0917(2) 0.0323(7) Uani 1 1 d . . .
H3 H 0.1271 0.8587 0.0563 0.039 Uiso 1 1 calc R . .
C4 C 0.1886(3) 0.7343(3) 0.1001(3) 0.0356(8) Uani 1 1 d . . .
H4 H 0.2259 0.7387 0.0718 0.043 Uiso 1 1 calc R . .
C5 C 0.1926(2) 0.6558(3) 0.1497(2) 0.0306(7) Uani 1 1 d . . .
H5 H 0.2325 0.6067 0.1551 0.037 Uiso 1 1 calc R . .
C6 C 0.1379(2) 0.6488(2) 0.1917(2) 0.0215(6) Uani 1 1 d . . .
C7 C 0.2303(2) 0.5389(2) 0.3561(2) 0.0208(6) Uani 1 1 d . . .
C8 C 0.3086(2) 0.5856(3) 0.3747(2) 0.0331(8) Uani 1 1 d . . .
H8 H 0.3136 0.6208 0.3296 0.040 Uiso 1 1 calc R . .
C9 C 0.3800(3) 0.5809(3) 0.4596(3) 0.0429(10) Uani 1 1 d . . .
H9 H 0.4338 0.6127 0.4723 0.052 Uiso 1 1 calc R . .
C10 C 0.3730(3) 0.5302(2) 0.5256(2) 0.0350(8) Uani 1 1 d . . .
H10 H 0.4220 0.5271 0.5834 0.042 Uiso 1 1 calc R . .
C11 C 0.2949(3) 0.4842(2) 0.5075(2) 0.0305(7) Uani 1 1 d . . .
H11 H 0.2900 0.4499 0.5531 0.037 Uiso 1 1 calc R . .
C12 C 0.2233(2) 0.4876(2) 0.4228(2) 0.0269(7) Uani 1 1 d . . .
H12 H 0.1697 0.4552 0.4104 0.032 Uiso 1 1 calc R . .
C13 C 0.1485(2) 0.4521(2) 0.1793(2) 0.0212(6) Uani 1 1 d . . .
C14 C 0.2313(2) 0.4155(3) 0.1980(2) 0.0298(7) Uani 1 1 d . . .
H14 H 0.2825 0.4324 0.2511 0.036 Uiso 1 1 calc R . .
C15 C 0.2388(3) 0.3542(3) 0.1385(2) 0.0397(9) Uani 1 1 d . . .
H15 H 0.2954 0.3289 0.1511 0.048 Uiso 1 1 calc R . .
C16 C 0.1647(3) 0.3297(3) 0.0613(2) 0.0414(9) Uani 1 1 d . . .
H16 H 0.1705 0.2879 0.0207 0.050 Uiso 1 1 calc R . .
C18 C 0.0737(2) 0.4266(3) 0.1018(2) 0.0332(8) Uani 1 1 d . . .
H18 H 0.0168 0.4509 0.0893 0.040 Uiso 1 1 calc R . .
Sb2 Sb 0.0000 0.22400(2) 0.2500 0.03808(10) Uani 1 2 d S . .
F1 F 0.0791(3) 0.2249(3) 0.2029(3) 0.0964(13) Uani 1 1 d . A .
F3 F -0.0916(5) 0.2735(10) 0.1402(6) 0.130(4) Uani 0.50 1 d P A -1
F4 F -0.0467(7) 0.1042(6) 0.2107(7) 0.119(4) Uani 0.50 1 d P A -1
F5 F 0.0784(5) 0.1787(8) 0.3528(6) 0.109(3) Uani 0.50 1 d P A -1
F6 F 0.0313(5) 0.3461(3) 0.2827(4) 0.067(2) Uani 0.50 1 d P A -1
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'
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'
Sb Sb -0.5866 1.5461 '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
P1 Au1 P1 173.38(4) 2 .
P1 Au1 Sb1 86.689(18) 2 .
P1 Au1 Sb1 86.689(18) . .
F7 Sb1 F8 92.58(6) . 2
F7 Sb1 F8 92.58(6) . .
F8 Sb1 F8 174.85(11) 2 .
F7 Sb1 C1 92.19(8) . 2
F8 Sb1 C1 89.76(10) 2 2
F8 Sb1 C1 90.04(9) . 2
F7 Sb1 C1 92.19(8) . .
F8 Sb1 C1 90.04(9) 2 .
F8 Sb1 C1 89.76(10) . .
C1 Sb1 C1 175.62(16) 2 .
F7 Sb1 Au1 180.0 . .
F8 Sb1 Au1 87.42(6) 2 .
F8 Sb1 Au1 87.42(6) . .
C1 Sb1 Au1 87.81(8) 2 .
C1 Sb1 Au1 87.81(8) . .
C13 P1 C7 109.52(14) . .
C13 P1 C6 103.87(14) . .
C7 P1 C6 109.27(14) . .
C13 P1 Au1 112.18(11) . .
C7 P1 Au1 113.41(11) . .
C6 P1 Au1 108.11(10) . .
C6 C1 C2 120.5(3) . .
C6 C1 Sb1 124.4(2) . .
C2 C1 Sb1 115.1(2) . .
C16 C17 C18 120.1(4) . .
C3 C2 C1 119.7(3) . .
C4 C3 C2 120.3(3) . .
C3 C4 C5 120.2(3) . .
C4 C5 C6 120.3(3) . .
C1 C6 C5 119.0(3) . .
C1 C6 P1 121.2(2) . .
C5 C6 P1 119.7(2) . .
C8 C7 C12 119.8(3) . .
C8 C7 P1 121.8(2) . .
C12 C7 P1 118.4(2) . .
C7 C8 C9 119.7(3) . .
C10 C9 C8 120.5(3) . .
C11 C10 C9 119.9(3) . .
C10 C11 C12 120.3(3) . .
C11 C12 C7 119.8(3) . .
C14 C13 C18 120.1(3) . .
C14 C13 P1 121.6(2) . .
C18 C13 P1 118.1(2) . .
C15 C14 C13 119.4(3) . .
C16 C15 C14 120.4(4) . .
C17 C16 C15 120.4(3) . .
C13 C18 C17 119.7(3) . .
F5 Sb2 F5 136.6(8) . 2
F5 Sb2 F1 86.6(4) . 2
F5 Sb2 F1 93.7(3) 2 2
F5 Sb2 F1 93.7(3) . .
F5 Sb2 F1 86.6(4) 2 .
F1 Sb2 F1 179.2(2) 2 .
F5 Sb2 F6 94.1(4) . .
F5 Sb2 F6 129.2(5) 2 .
F1 Sb2 F6 91.6(2) 2 .
F1 Sb2 F6 87.6(2) . .
F5 Sb2 F6 129.2(5) . 2
F5 Sb2 F6 94.1(4) 2 2
F1 Sb2 F6 87.6(2) 2 2
F1 Sb2 F6 91.6(2) . 2
F6 Sb2 F6 35.7(4) . 2
F5 Sb2 F4 90.9(6) . .
F5 Sb2 F4 46.3(5) 2 .
F1 Sb2 F4 83.7(3) 2 .
F1 Sb2 F4 97.1(3) . .
F6 Sb2 F4 172.9(4) . .
F6 Sb2 F4 138.4(4) 2 .
F5 Sb2 F4 46.3(5) . 2
F5 Sb2 F4 90.9(6) 2 2
F1 Sb2 F4 97.1(3) 2 2
F1 Sb2 F4 83.7(3) . 2
F6 Sb2 F4 138.4(4) . 2
F6 Sb2 F4 172.9(4) 2 2
F4 Sb2 F4 47.9(7) . 2
F5 Sb2 F3 176.3(4) . .
F5 Sb2 F3 43.5(5) 2 .
F1 Sb2 F3 89.7(3) 2 .
F1 Sb2 F3 90.0(3) . .
F6 Sb2 F3 86.1(5) . .
F6 Sb2 F3 50.7(5) 2 .
F4 Sb2 F3 88.5(5) . .
F4 Sb2 F3 134.3(6) 2 .
F5 Sb2 F3 43.5(5) . 2
F5 Sb2 F3 176.3(4) 2 2
F1 Sb2 F3 90.0(3) 2 2
F1 Sb2 F3 89.7(3) . 2
F6 Sb2 F3 50.7(5) . 2
F6 Sb2 F3 86.1(5) 2 2
F4 Sb2 F3 134.3(6) . 2
F4 Sb2 F3 88.5(5) 2 2
F3 Sb2 F3 136.8(9) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.3196(8) 2
Au1 P1 2.3197(8) .
Au1 Sb1 2.8196(4) .
Sb1 F7 1.895(3) .
Sb1 F8 1.9420(18) 2
Sb1 F8 1.9421(18) .
Sb1 C1 2.121(3) 2
Sb1 C1 2.121(3) .
P1 C13 1.798(3) .
P1 C7 1.801(3) .
P1 C6 1.815(3) .
C1 C6 1.393(4) .
C1 C2 1.395(4) .
C17 C16 1.369(6) .
C17 C18 1.391(5) .
C2 C3 1.390(5) .
C3 C4 1.380(5) .
C4 C5 1.389(5) .
C5 C6 1.402(4) .
C7 C8 1.384(5) .
C7 C12 1.397(4) .
C8 C9 1.392(5) .
C9 C10 1.383(5) .
C10 C11 1.376(5) .
C11 C12 1.391(5) .
C13 C14 1.386(4) .
C13 C18 1.390(5) .
C14 C15 1.386(5) .
C15 C16 1.379(6) .
Sb2 F5 1.760(6) .
Sb2 F5 1.760(6) 2
Sb2 F1 1.841(3) 2
Sb2 F1 1.841(3) .
Sb2 F6 1.842(5) .
Sb2 F6 1.842(5) 2
Sb2 F4 1.882(7) .
Sb2 F4 1.882(7) 2
Sb2 F3 1.929(7) .
Sb2 F3 1.929(7) 2
