#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/57/4315756.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_4315756
loop_
_publ_author_name
'Vilma R. Bojan'
'Eduardo J. Fernández'
'Antonio Laguna'
'José M. López-de-Luzuriaga'
'Miguel Monge'
'M. Elena Olmos'
'Raquel C. Puelles'
'Cristian Silvestru'
_publ_section_title
;
 Study of the Coordination Abilities of Stibine Ligands to Gold(I)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5530
_journal_page_last               5541
_journal_paper_doi               10.1021/ic1003484
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C54 H66 Au Sb2, F6 Sb'
_chemical_formula_sum            'C54 H66 Au F6 Sb3'
_chemical_formula_weight         1391.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.574(8)
_cell_length_b                   15.574(8)
_cell_length_c                   20.34(2)
_cell_measurement_reflns_used    6184
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      23.97
_cell_measurement_theta_min      2.51
_cell_volume                     4272(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30416
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    4.025
_exptl_absorpt_correction_T_max  0.4579
_exptl_absorpt_correction_T_min  0.3781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, 2000.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.214
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.068(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.323
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5038
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.318
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0569P)²+17.2014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                4793
_reflns_number_total             5038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1003484_si_002_6.cif
_cod_data_source_block           427r
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4273(5)
_cod_original_sg_symbol_Hall     'P 31 2" '
_cod_original_sg_symbol_H-M      'P 31 2 1 '
_cod_database_code               4315756
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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 0.51613(6) 0.51613(6) 1.0000 0.0395(2) Uani 1 2 d S . .
Sb1 Sb 0.57721(8) 0.46055(8) 0.89948(4) 0.0376(3) Uani 1 1 d . . .
C1 C 0.4520(12) 0.3492(12) 0.8458(7) 0.046(3) Uani 1 1 d DU . .
C2 C 0.3811(14) 0.2740(12) 0.8872(8) 0.058(4) Uani 1 1 d DU . .
C3 C 0.2872(17) 0.2066(17) 0.8569(11) 0.088(5) Uani 1 1 d DU . .
H3 H 0.2371 0.1571 0.8822 0.106 Uiso 1 1 calc R . .
C4 C 0.2705(19) 0.2144(18) 0.7918(12) 0.090(6) Uani 1 1 d DU . .
C5 C 0.3390(19) 0.2889(18) 0.7596(11) 0.090(6) Uani 1 1 d DU . .
H5 H 0.3227 0.2979 0.7172 0.108 Uiso 1 1 calc R . .
C6 C 0.4323(15) 0.3559(12) 0.7804(7) 0.055(3) Uani 1 1 d DU . .
C7 C 0.3905(18) 0.2522(14) 0.9557(9) 0.082(6) Uani 1 1 d DU . .
H7A H 0.3299 0.1952 0.9698 0.123 Uiso 1 1 calc R . .
H7B H 0.4034 0.3081 0.9826 0.123 Uiso 1 1 calc R . .
H7C H 0.4442 0.2390 0.9599 0.123 Uiso 1 1 calc R . .
C8 C 0.169(2) 0.149(3) 0.7617(17) 0.172(15) Uani 1 1 d DU . .
H8A H 0.1678 0.0929 0.7406 0.257 Uiso 1 1 calc R . .
H8B H 0.1555 0.1858 0.7299 0.257 Uiso 1 1 calc R . .
H8C H 0.1195 0.1255 0.7956 0.257 Uiso 1 1 calc R . .
C9 C 0.5101(17) 0.4332(17) 0.7327(8) 0.084(5) Uani 1 1 d DU . .
H9A H 0.5754 0.4491 0.7464 0.126 Uiso 1 1 calc R . .
H9B H 0.5051 0.4923 0.7330 0.126 Uiso 1 1 calc R . .
H9C H 0.4980 0.4063 0.6890 0.126 Uiso 1 1 calc R . .
C10 C 0.6738(9) 0.4109(11) 0.9354(6) 0.037(3) Uani 1 1 d DU . .
C11 C 0.6605(10) 0.3157(11) 0.9217(6) 0.046(3) Uani 1 1 d DU . .
C12 C 0.7215(12) 0.2880(12) 0.9529(7) 0.055(4) Uani 1 1 d DU . .
H12 H 0.7133 0.2259 0.9438 0.066 Uiso 1 1 calc R . .
C13 C 0.7943(14) 0.3484(15) 0.9972(8) 0.060(4) Uani 1 1 d DU . .
C14 C 0.8044(13) 0.4401(13) 1.0089(7) 0.054(4) Uani 1 1 d DU . .
H14 H 0.8529 0.4816 1.0385 0.064 Uiso 1 1 calc R . .
C15 C 0.7470(11) 0.4750(11) 0.9794(6) 0.040(3) Uani 1 1 d DU . .
C16 C 0.5887(16) 0.2449(16) 0.8702(10) 0.084(7) Uani 1 1 d DU . .
H16A H 0.5772 0.1792 0.8782 0.126 Uiso 1 1 calc R . .
H16B H 0.6167 0.2662 0.8272 0.126 Uiso 1 1 calc R . .
H16C H 0.5271 0.2447 0.8730 0.126 Uiso 1 1 calc R . .
C17 C 0.8620(17) 0.3204(17) 1.0319(9) 0.080(6) Uani 1 1 d DU . .
H17A H 0.8792 0.2830 1.0026 0.120 Uiso 1 1 calc R . .
H17B H 0.8289 0.2809 1.0698 0.120 Uiso 1 1 calc R . .
H17C H 0.9211 0.3794 1.0454 0.120 Uiso 1 1 calc R . .
C18 C 0.7715(14) 0.5792(11) 0.9891(8) 0.058(4) Uani 1 1 d DU . .
H18A H 0.7968 0.6153 0.9488 0.087 Uiso 1 1 calc R . .
H18B H 0.8207 0.6092 1.0229 0.087 Uiso 1 1 calc R . .
H18C H 0.7128 0.5806 1.0018 0.087 Uiso 1 1 calc R . .
C19 C 0.6648(11) 0.5802(11) 0.8358(6) 0.042(3) Uani 1 1 d DU . .
C20 C 0.7545(12) 0.6035(12) 0.8100(6) 0.052(4) Uani 1 1 d DU . .
C21 C 0.8133(13) 0.6927(14) 0.7788(7) 0.066(5) Uani 1 1 d DU . .
H21 H 0.8742 0.7067 0.7614 0.079 Uiso 1 1 calc R . .
C22 C 0.7830(15) 0.7597(14) 0.7736(9) 0.066(5) Uani 1 1 d DU . .
C23 C 0.6944(14) 0.7412(12) 0.7968(8) 0.060(4) Uani 1 1 d DU . .
H23 H 0.6743 0.7880 0.7924 0.072 Uiso 1 1 calc R . .
C24 C 0.6343(13) 0.6524(12) 0.8271(7) 0.043(3) Uani 1 1 d DU . .
C25 C 0.7912(17) 0.5262(17) 0.8113(10) 0.087(7) Uani 1 1 d DU . .
H25A H 0.7374 0.4619 0.7998 0.131 Uiso 1 1 calc R . .
H25B H 0.8145 0.5239 0.8546 0.131 Uiso 1 1 calc R . .
H25C H 0.8442 0.5456 0.7803 0.131 Uiso 1 1 calc R . .
C26 C 0.856(2) 0.8630(19) 0.7413(14) 0.137(13) Uani 1 1 d DU . .
H26A H 0.8463 0.8586 0.6945 0.205 Uiso 1 1 calc R . .
H26B H 0.9232 0.8806 0.7509 0.205 Uiso 1 1 calc R . .
H26C H 0.8429 0.9126 0.7587 0.205 Uiso 1 1 calc R . .
C27 C 0.5286(12) 0.6287(15) 0.8504(8) 0.059(5) Uani 1 1 d DU . .
H27A H 0.4802 0.5878 0.8182 0.089 Uiso 1 1 calc R . .
H27B H 0.5276 0.6894 0.8556 0.089 Uiso 1 1 calc R . .
H27C H 0.5134 0.5942 0.8917 0.089 Uiso 1 1 calc R . .
Sb2 Sb 0.34338(11) 0.34338(11) 0.5000 0.0464(4) Uani 1 2 d S . .
F1 F 0.2774(9) 0.4137(9) 0.5204(6) 0.081(3) Uani 1 1 d . . .
F2 F 0.235(2) 0.235(2) 0.5000 0.25(2) Uani 1 2 d S . .
F3 F 0.4498(16) 0.4498(16) 0.5000 0.31(3) Uani 1 2 d S . .
F4 F 0.355(3) 0.323(3) 0.5823(8) 0.32(2) 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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
Sb1 Au1 Sb1 178.10(6) 4_557 . ?
C19 Sb1 C10 105.6(5) . . ?
C19 Sb1 C1 109.0(6) . . ?
C10 Sb1 C1 113.6(5) . . ?
C19 Sb1 Au1 111.9(4) . . ?
C10 Sb1 Au1 107.2(3) . . ?
C1 Sb1 Au1 109.6(4) . . ?
C6 C1 C2 121.7(16) . . ?
C6 C1 Sb1 125.1(14) . . ?
C2 C1 Sb1 112.4(11) . . ?
C1 C2 C3 115.7(17) . . ?
C1 C2 C7 129.3(17) . . ?
C3 C2 C7 114.9(19) . . ?
C4 C3 C2 121(2) . . ?
C5 C4 C3 117(2) . . ?
C5 C4 C8 121(3) . . ?
C3 C4 C8 121(3) . . ?
C4 C5 C6 128(2) . . ?
C5 C6 C1 115.6(19) . . ?
C5 C6 C9 121.3(16) . . ?
C1 C6 C9 123.1(16) . . ?
C15 C10 C11 120.8(12) . . ?
C15 C10 Sb1 115.5(10) . . ?
C11 C10 Sb1 123.4(10) . . ?
C12 C11 C10 118.2(14) . . ?
C12 C11 C16 117.5(15) . . ?
C10 C11 C16 124.1(14) . . ?
C11 C12 C13 123.1(15) . . ?
C14 C13 C12 116.6(15) . . ?
C14 C13 C17 119.1(18) . . ?
C12 C13 C17 124.3(18) . . ?
C13 C14 C15 124.6(16) . . ?
C14 C15 C10 116.7(14) . . ?
C14 C15 C18 120.4(15) . . ?
C10 C15 C18 122.5(14) . . ?
C20 C19 C24 116.2(14) . . ?
C20 C19 Sb1 126.5(10) . . ?
C24 C19 Sb1 116.6(10) . . ?
C19 C20 C21 121.6(14) . . ?
C19 C20 C25 120.5(15) . . ?
C21 C20 C25 117.8(15) . . ?
C22 C21 C20 120.2(16) . . ?
C21 C22 C23 121.6(17) . . ?
C21 C22 C26 118.1(19) . . ?
C23 C22 C26 120.2(17) . . ?
C22 C23 C24 119.0(15) . . ?
C23 C24 C19 121.4(15) . . ?
C23 C24 C27 118.8(13) . . ?
C19 C24 C27 119.8(14) . . ?
F3 Sb2 F2 180.0(15) . . ?
F3 Sb2 F4 92.3(16) . . ?
F2 Sb2 F4 87.7(16) . . ?
F3 Sb2 F4 92.3(16) . 4_556 ?
F2 Sb2 F4 87.7(16) . 4_556 ?
F4 Sb2 F4 175(3) . 4_556 ?
F3 Sb2 F1 89.0(4) . . ?
F2 Sb2 F1 91.0(4) . . ?
F4 Sb2 F1 91.7(8) . . ?
F4 Sb2 F1 88.4(8) 4_556 . ?
F3 Sb2 F1 89.0(4) . 4_556 ?
F2 Sb2 F1 91.0(4) . 4_556 ?
F4 Sb2 F1 88.4(8) . 4_556 ?
F4 Sb2 F1 91.7(8) 4_556 4_556 ?
F1 Sb2 F1 177.9(8) . 4_556 ?
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
Au1 Sb1 2.5806(19) 4_557 ?
Au1 Sb1 2.5806(18) . ?
Sb1 C19 2.114(14) . ?
Sb1 C10 2.135(12) . ?
Sb1 C1 2.151(16) . ?
C1 C6 1.38(2) . ?
C1 C2 1.42(2) . ?
C2 C3 1.44(3) . ?
C2 C7 1.46(2) . ?
C3 C4 1.37(3) . ?
C4 C5 1.29(3) . ?
C4 C8 1.52(3) . ?
C5 C6 1.36(3) . ?
C6 C9 1.55(3) . ?
C10 C15 1.40(2) . ?
C10 C11 1.42(2) . ?
C11 C12 1.38(2) . ?
C11 C16 1.53(2) . ?
C12 C13 1.38(3) . ?
C13 C14 1.38(2) . ?
C13 C17 1.50(2) . ?
C14 C15 1.39(2) . ?
C15 C18 1.48(2) . ?
C19 C20 1.36(2) . ?
C19 C24 1.434(18) . ?
C20 C21 1.38(2) . ?
C20 C25 1.57(2) . ?
C21 C22 1.35(2) . ?
C22 C23 1.35(2) . ?
C22 C26 1.58(3) . ?
C23 C24 1.37(2) . ?
C24 C27 1.57(2) . ?
Sb2 F3 1.66(3) . ?
Sb2 F2 1.69(3) . ?
Sb2 F4 1.729(17) . ?
Sb2 F4 1.729(17) 4_556 ?
Sb2 F1 1.884(10) . ?
Sb2 F1 1.884(10) 4_556 ?
