#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:14:52 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179237 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/57/4315754.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_4315754
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_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C54 H66 Au Cl O4 Sb2'
_chemical_formula_sum            'C54 H66 Au Cl O4 Sb2'
_chemical_formula_weight         1254.98
_chemical_name_common            'VL23 (CHCl3/Et2O)'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      152
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2010-02-03T12:06:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.2038(3)
_cell_length_b                   15.2038(3)
_cell_length_c                   19.1083(4)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.63
_cell_measurement_wavelength     0.71073
_cell_volume                     3825.22(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_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, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.582895E-1
_diffrn_orient_matrix_UB_12      0.321537E-1
_diffrn_orient_matrix_UB_13      0.334633E-1
_diffrn_orient_matrix_UB_21      0.48455E-1
_diffrn_orient_matrix_UB_22      0.270442E-1
_diffrn_orient_matrix_UB_23      -0.402361E-1
_diffrn_orient_matrix_UB_31      -0.4751E-2
_diffrn_orient_matrix_UB_32      0.632683E-1
_diffrn_orient_matrix_UB_33      0.1926E-3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47807
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.63
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.016
_exptl_absorpt_correction_T_max  0.7496
_exptl_absorpt_correction_T_min  0.5832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neddle
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5846
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0188P)²+7.4277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                4998
_reflns_number_total             5846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1003484_si_002_4.cif
_cod_data_source_block           ele91
_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_database_code               4315754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'y, x, -z'
'-x+y, -x, z+2/3'
'-x, -x+y, -z+1/3'
'x-y, -y, -z+2/3'
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
Au Au 0.48287(2) 0.48287(2) 0 0.01471(8) Uani 1 2 d S . .
Sb Sb 0.53392(3) 0.41135(3) 0.105396(18) 0.01347(9) Uani 1 1 d . . .
C1 C 0.6485(4) 0.5331(4) 0.1662(3) 0.0139(12) Uani 1 1 d DU . .
C2 C 0.7310(4) 0.6086(4) 0.1291(3) 0.0188(11) Uani 1 1 d DU . .
C3 C 0.7994(5) 0.6964(4) 0.1646(3) 0.0236(13) Uani 1 1 d DU . .
H3 H 0.8554 0.7461 0.1405 0.028 Uiso 1 1 calc R . .
C4 C 0.7874(5) 0.7128(5) 0.2342(3) 0.0258(14) Uani 1 1 d DU . .
C5 C 0.7055(5) 0.6365(5) 0.2702(3) 0.0241(14) Uani 1 1 d DU . .
H5 H 0.6969 0.6462 0.3172 0.029 Uiso 1 1 calc R . .
C6 C 0.6361(4) 0.5463(4) 0.2383(3) 0.0150(12) Uani 1 1 d DU . .
C7 C 0.7476(4) 0.6008(4) 0.0518(3) 0.0213(13) Uani 1 1 d DU . .
H7A H 0.7293 0.5322 0.0406 0.032 Uiso 1 1 calc R . .
H7B H 0.8178 0.6455 0.0405 0.032 Uiso 1 1 calc R . .
H7C H 0.7061 0.62 0.0252 0.032 Uiso 1 1 calc R . .
C8 C 0.8619(6) 0.8108(5) 0.2703(4) 0.048(2) Uani 1 1 d DU . .
H8A H 0.9267 0.8145 0.2741 0.072 Uiso 1 1 calc R . .
H8B H 0.8373 0.8126 0.3162 0.072 Uiso 1 1 calc R . .
H8C H 0.8692 0.8674 0.2435 0.072 Uiso 1 1 calc R . .
C9 C 0.5531(5) 0.4659(5) 0.2833(3) 0.0222(14) Uani 1 1 d DU . .
H9A H 0.5669 0.4852 0.3317 0.033 Uiso 1 1 calc R . .
H9B H 0.5507 0.4022 0.2764 0.033 Uiso 1 1 calc R . .
H9C H 0.489 0.4592 0.2705 0.033 Uiso 1 1 calc R . .
C11 C 0.5789(4) 0.3105(4) 0.0604(2) 0.0141(11) Uani 1 1 d DU . .
C12 C 0.6737(4) 0.3181(4) 0.0710(2) 0.0165(12) Uani 1 1 d DU . .
C13 C 0.6964(5) 0.2533(4) 0.0334(3) 0.0204(12) Uani 1 1 d DU . .
H13 H 0.759 0.2577 0.0401 0.024 Uiso 1 1 calc R . .
C14 C 0.6287(4) 0.1827(4) -0.0137(3) 0.0213(13) Uani 1 1 d DU . .
C15 C 0.5349(5) 0.1752(4) -0.0218(3) 0.0206(13) Uani 1 1 d DU . .
H15 H 0.4885 0.1271 -0.0527 0.025 Uiso 1 1 calc R . .
C16 C 0.5072(4) 0.2368(4) 0.0145(3) 0.0180(13) Uani 1 1 d DU . .
C17 C 0.7485(4) 0.3856(5) 0.1252(3) 0.0216(13) Uani 1 1 d DU . .
H17A H 0.7879 0.4531 0.1068 0.032 Uiso 1 1 calc R . .
H17B H 0.7928 0.3599 0.1373 0.032 Uiso 1 1 calc R . .
H17C H 0.7127 0.387 0.1662 0.032 Uiso 1 1 calc R . .
C18 C 0.6561(5) 0.1141(5) -0.0541(3) 0.0289(16) Uani 1 1 d DU . .
H18A H 0.5966 0.0618 -0.0769 0.043 Uiso 1 1 calc R . .
H18B H 0.6824 0.0838 -0.0225 0.043 Uiso 1 1 calc R . .
H18C H 0.7067 0.1533 -0.0886 0.043 Uiso 1 1 calc R . .
C19 C 0.3984(4) 0.2142(5) 0.0074(3) 0.0217(13) Uani 1 1 d DU . .
H19A H 0.3606 0.179 0.0483 0.032 Uiso 1 1 calc R . .
H19B H 0.3679 0.1725 -0.0331 0.032 Uiso 1 1 calc R . .
H19C H 0.3978 0.2767 0.0023 0.032 Uiso 1 1 calc R . .
C21 C 0.4045(5) 0.3139(4) 0.1675(3) 0.0167(11) Uani 1 1 d DU . .
C22 C 0.3885(4) 0.2209(4) 0.1927(2) 0.0157(11) Uani 1 1 d DU . .
C23 C 0.2933(4) 0.1503(4) 0.2185(3) 0.0189(13) Uani 1 1 d DU . .
H23 H 0.2833 0.0889 0.236 0.023 Uiso 1 1 calc R . .
C24 C 0.2126(4) 0.1693(4) 0.2189(3) 0.0211(13) Uani 1 1 d DU . .
C25 C 0.2323(4) 0.2650(5) 0.1982(3) 0.0203(12) Uani 1 1 d DU . .
H25 H 0.1806 0.2807 0.2013 0.024 Uiso 1 1 calc R . .
C26 C 0.3264(4) 0.3380(4) 0.1730(3) 0.0169(13) Uani 1 1 d DU . .
C27 C 0.4700(5) 0.1906(5) 0.1953(3) 0.0254(15) Uani 1 1 d DU . .
H27A H 0.4549 0.1426 0.2324 0.038 Uiso 1 1 calc R . .
H27B H 0.5349 0.2498 0.2037 0.038 Uiso 1 1 calc R . .
H27C H 0.4715 0.1604 0.1516 0.038 Uiso 1 1 calc R . .
C28 C 0.1084(5) 0.0894(5) 0.2422(3) 0.0331(16) Uani 1 1 d DU . .
H28A H 0.0855 0.0298 0.2138 0.05 Uiso 1 1 calc R . .
H28B H 0.0623 0.1149 0.2374 0.05 Uiso 1 1 calc R . .
H28C H 0.1109 0.0726 0.2903 0.05 Uiso 1 1 calc R . .
C29 C 0.3426(5) 0.4411(4) 0.1555(3) 0.0204(13) Uani 1 1 d DU . .
H29A H 0.2816 0.443 0.1651 0.031 Uiso 1 1 calc R . .
H29B H 0.3594 0.455 0.1068 0.031 Uiso 1 1 calc R . .
H29C H 0.3971 0.4914 0.1834 0.031 Uiso 1 1 calc R . .
Cl Cl 0.69476(17) 0.69476(17) 0.5 0.0319(6) Uani 1 2 d S . .
O1 O 0.7391(5) 0.7652(5) 0.4423(2) 0.0614(16) Uani 1 1 d . . .
O2 O 0.6900(5) 0.6057(4) 0.4811(4) 0.085(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 0 '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'
O O 0.0106 0.006 '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'
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
Sb Au Sb 173.10(2) 3 . ?
C21 Sb C1 111.53(18) . . ?
C21 Sb C11 103.82(19) . . ?
C1 Sb C11 115.02(19) . . ?
C21 Sb Au 111.02(14) . . ?
C1 Sb Au 110.15(14) . . ?
C11 Sb Au 104.98(13) . . ?
C2 C1 C6 120.3(5) . . ?
C2 C1 Sb 116.2(4) . . ?
C6 C1 Sb 122.8(4) . . ?
C3 C2 C1 118.3(5) . . ?
C3 C2 C7 118.5(5) . . ?
C1 C2 C7 123.2(5) . . ?
C4 C3 C2 122.6(6) . . ?
C3 C4 C5 118.0(6) . . ?
C3 C4 C8 120.9(6) . . ?
C5 C4 C8 121.0(5) . . ?
C6 C5 C4 122.1(6) . . ?
C5 C6 C1 118.5(5) . . ?
C5 C6 C9 117.8(5) . . ?
C1 C6 C9 123.7(5) . . ?
C12 C11 C16 120.7(5) . . ?
C12 C11 Sb 124.4(4) . . ?
C16 C11 Sb 114.8(4) . . ?
C13 C12 C11 118.3(5) . . ?
C13 C12 C17 117.9(5) . . ?
C11 C12 C17 123.6(5) . . ?
C14 C13 C12 122.2(6) . . ?
C15 C14 C13 118.2(5) . . ?
C15 C14 C18 121.0(5) . . ?
C13 C14 C18 120.8(5) . . ?
C14 C15 C16 122.4(5) . . ?
C15 C16 C11 118.1(5) . . ?
C15 C16 C19 117.7(5) . . ?
C11 C16 C19 123.9(5) . . ?
C22 C21 C26 119.7(5) . . ?
C22 C21 Sb 121.9(4) . . ?
C26 C21 Sb 117.6(4) . . ?
C21 C22 C23 119.4(5) . . ?
C21 C22 C27 124.2(5) . . ?
C23 C22 C27 116.4(5) . . ?
C22 C23 C24 121.8(5) . . ?
C25 C24 C23 117.7(5) . . ?
C25 C24 C28 121.3(5) . . ?
C23 C24 C28 121.0(5) . . ?
C26 C25 C24 122.2(5) . . ?
C25 C26 C21 118.9(5) . . ?
C25 C26 C29 118.6(5) . . ?
C21 C26 C29 122.5(5) . . ?
O2 Cl O2 117.2(6) . 3_556 ?
O2 Cl O1 108.8(4) . 3_556 ?
O2 Cl O1 107.8(3) 3_556 3_556 ?
O2 Cl O1 107.8(3) . . ?
O2 Cl O1 108.8(4) 3_556 . ?
O1 Cl O1 105.8(5) 3_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
Au Sb 2.5855(3) 3 ?
Au Sb 2.5855(3) . ?
Sb C21 2.136(6) . ?
Sb C1 2.142(5) . ?
Sb C11 2.146(6) . ?
C1 C2 1.398(7) . ?
C1 C6 1.418(7) . ?
C2 C3 1.391(8) . ?
C2 C7 1.513(7) . ?
C3 C4 1.383(7) . ?
C4 C5 1.387(8) . ?
C4 C8 1.514(9) . ?
C5 C6 1.384(7) . ?
C6 C9 1.511(8) . ?
C11 C12 1.401(7) . ?
C11 C16 1.412(7) . ?
C12 C13 1.396(7) . ?
C12 C17 1.500(8) . ?
C13 C14 1.385(7) . ?
C14 C15 1.382(8) . ?
C14 C18 1.513(8) . ?
C15 C16 1.390(7) . ?
C16 C19 1.518(8) . ?
C21 C22 1.395(7) . ?
C21 C26 1.411(7) . ?
C22 C23 1.392(7) . ?
C22 C27 1.522(8) . ?
C23 C24 1.394(7) . ?
C24 C25 1.389(7) . ?
C24 C28 1.502(8) . ?
C25 C26 1.387(7) . ?
C26 C29 1.498(8) . ?
Cl O2 1.368(5) . ?
Cl O2 1.368(5) 3_556 ?
Cl O1 1.447(6) 3_556 ?
Cl O1 1.447(6) . ?
