#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:14:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179237 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/57/4315753.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_4315753
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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C27 H33 Au1 Cl1 Sb1'
_chemical_formula_sum            'C27 H33 Au Cl Sb'
_chemical_formula_weight         711.7
_chemical_name_common            'VL-73 (CH2Cl2/hexano)'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_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             2007-06-21T17:36:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.2821(9)
_cell_length_b                   17.2830(12)
_cell_length_c                   19.0543(8)
_cell_measurement_reflns_used    1151
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      289.78
_cell_measurement_theta_min      3.1
_cell_measurement_wavelength     0.71073
_cell_volume                     5032.6(5)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski and Minor,199'
_computing_data_collection       'Nonius KappaCCD'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski and Minor,199'
_computing_molecular_graphics    'ORTEP-III for Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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      0.143224E-1
_diffrn_orient_matrix_UB_12      -0.64511E-2
_diffrn_orient_matrix_UB_13      -0.508737E-1
_diffrn_orient_matrix_UB_21      0.637993E-1
_diffrn_orient_matrix_UB_22      -0.8306E-3
_diffrn_orient_matrix_UB_23      0.116403E-1
_diffrn_orient_matrix_UB_31      -0.25287E-2
_diffrn_orient_matrix_UB_32      -0.574936E-1
_diffrn_orient_matrix_UB_33      0.55401E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54928
_diffrn_reflns_theta_full        29.78
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         0.41
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    7.015
_exptl_absorpt_correction_T_max  0.0626
_exptl_absorpt_correction_T_min  0.0244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.98
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         7166
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0215P)²+17.5297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                6182
_reflns_number_total             7166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1003484_si_002_3.cif
_cod_data_source_block           ele94
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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               4315753
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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
Au Au 0.556367(8) 0.654405(7) 0.393369(6) 0.01036(4) Uani 1 1 d . . .
Cl Cl 0.62872(6) 0.73862(6) 0.46566(5) 0.0240(2) Uani 1 1 d . . .
Sb Sb 0.473110(13) 0.559952(12) 0.318841(10) 0.00670(5) Uani 1 1 d . . .
C1 C 0.4406(2) 0.60500(18) 0.21741(16) 0.0088(6) Uani 1 1 d DU . .
C2 C 0.3585(2) 0.59353(18) 0.18582(16) 0.0100(6) Uani 1 1 d DU . .
C3 C 0.3406(2) 0.6315(2) 0.12250(16) 0.0125(6) Uani 1 1 d DU . .
H3 H 0.286 0.6251 0.1017 0.015 Uiso 1 1 calc R . .
C4 C 0.4020(2) 0.6786(2) 0.08973(17) 0.0134(6) Uani 1 1 d DU . .
C5 C 0.4835(2) 0.6876(2) 0.12122(17) 0.0145(7) Uani 1 1 d DU . .
H5 H 0.5253 0.7184 0.0995 0.017 Uiso 1 1 calc R . .
C6 C 0.5039(2) 0.65150(19) 0.18443(17) 0.0124(6) Uani 1 1 d DU . .
C7 C 0.2897(2) 0.5402(2) 0.21445(18) 0.0172(7) Uani 1 1 d DU . .
H7A H 0.2455 0.5318 0.1795 0.026 Uiso 1 1 calc R . .
H7B H 0.2637 0.563 0.2554 0.026 Uiso 1 1 calc R . .
H7C H 0.3161 0.4916 0.2268 0.026 Uiso 1 1 calc R . .
C8 C 0.3823(3) 0.7175(2) 0.02064(18) 0.0211(8) Uani 1 1 d DU . .
H8A H 0.4099 0.7674 0.0195 0.032 Uiso 1 1 calc R . .
H8B H 0.3202 0.7236 0.0156 0.032 Uiso 1 1 calc R . .
H8C H 0.4044 0.6863 -0.0171 0.032 Uiso 1 1 calc R . .
C9 C 0.5948(3) 0.6621(3) 0.2130(2) 0.0270(9) Uani 1 1 d DU . .
H9A H 0.6307 0.687 0.1784 0.04 Uiso 1 1 calc R . .
H9B H 0.6193 0.6124 0.2244 0.04 Uiso 1 1 calc R . .
H9C H 0.5925 0.6935 0.2545 0.04 Uiso 1 1 calc R . .
C11 C 0.3529(2) 0.53999(18) 0.37358(15) 0.0078(6) Uani 1 1 d DU . .
C12 C 0.3067(2) 0.60731(18) 0.39275(15) 0.0090(6) Uani 1 1 d DU . .
C13 C 0.2322(2) 0.6001(2) 0.43476(16) 0.0124(6) Uani 1 1 d DU . .
H13 H 0.2017 0.6445 0.4476 0.015 Uiso 1 1 calc R . .
C14 C 0.2024(2) 0.5286(2) 0.45791(17) 0.0142(6) Uani 1 1 d DU . .
C15 C 0.2478(2) 0.4631(2) 0.43691(17) 0.0143(6) Uani 1 1 d DU . .
H15 H 0.2278 0.4148 0.4514 0.017 Uiso 1 1 calc R . .
C16 C 0.3225(2) 0.46695(18) 0.39472(16) 0.0103(6) Uani 1 1 d DU . .
C17 C 0.3307(2) 0.68667(19) 0.36670(17) 0.0124(6) Uani 1 1 d DU . .
H17A H 0.2874 0.7233 0.3819 0.019 Uiso 1 1 calc R . .
H17B H 0.3332 0.6863 0.3164 0.019 Uiso 1 1 calc R . .
H17C H 0.3868 0.7011 0.3852 0.019 Uiso 1 1 calc R . .
C18 C 0.1221(3) 0.5239(3) 0.5036(2) 0.0258(9) Uani 1 1 d DU . .
H18A H 0.0987 0.4724 0.5019 0.039 Uiso 1 1 calc R . .
H18B H 0.0789 0.5598 0.4869 0.039 Uiso 1 1 calc R . .
H18C H 0.1374 0.5365 0.5511 0.039 Uiso 1 1 calc R . .
C19 C 0.3657(2) 0.39187(19) 0.37301(19) 0.0159(7) Uani 1 1 d DU . .
H19A H 0.4167 0.3833 0.4013 0.024 Uiso 1 1 calc R . .
H19B H 0.3823 0.3948 0.3245 0.024 Uiso 1 1 calc R . .
H19C H 0.3253 0.3499 0.3794 0.024 Uiso 1 1 calc R . .
C21 C 0.5522(2) 0.45831(19) 0.30685(15) 0.0087(6) Uani 1 1 d DU . .
C22 C 0.5721(2) 0.42484(18) 0.24152(17) 0.0123(6) Uani 1 1 d DU . .
C23 C 0.6403(2) 0.37128(19) 0.23800(17) 0.0137(6) Uani 1 1 d DU . .
H23 H 0.6543 0.3495 0.1948 0.016 Uiso 1 1 calc R . .
C24 C 0.6879(2) 0.34949(19) 0.29671(17) 0.0117(6) Uani 1 1 d DU . .
C25 C 0.6642(2) 0.38002(19) 0.36131(17) 0.0111(6) Uani 1 1 d DU . .
H25 H 0.6939 0.3641 0.4014 0.013 Uiso 1 1 calc R . .
C26 C 0.5971(2) 0.43376(19) 0.36767(16) 0.0105(6) Uani 1 1 d DU . .
C27 C 0.5228(3) 0.4423(2) 0.17480(18) 0.0228(8) Uani 1 1 d DU . .
H27A H 0.5441 0.4897 0.1549 0.034 Uiso 1 1 calc R . .
H27B H 0.4616 0.4474 0.1851 0.034 Uiso 1 1 calc R . .
H27C H 0.5313 0.4009 0.1419 0.034 Uiso 1 1 calc R . .
C28 C 0.7639(2) 0.2945(2) 0.29088(19) 0.0182(7) Uani 1 1 d DU . .
H28A H 0.7434 0.2424 0.2965 0.027 Uiso 1 1 calc R . .
H28B H 0.806 0.3061 0.3268 0.027 Uiso 1 1 calc R . .
H28C H 0.7907 0.3 0.2456 0.027 Uiso 1 1 calc R . .
C29 C 0.5757(3) 0.4631(2) 0.44023(17) 0.0170(7) Uani 1 1 d DU . .
H29A H 0.5905 0.4243 0.4743 0.026 Uiso 1 1 calc R . .
H29B H 0.5143 0.4744 0.4431 0.026 Uiso 1 1 calc R . .
H29C H 0.6086 0.5093 0.4494 0.026 Uiso 1 1 calc R . .
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'
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
Cl Au Sb 177.39(3) . . ?
C11 Sb C1 107.40(11) . . ?
C11 Sb C21 113.80(12) . . ?
C1 Sb C21 109.41(11) . . ?
C11 Sb Au 105.32(8) . . ?
C1 Sb Au 113.06(8) . . ?
C21 Sb Au 107.90(8) . . ?
C2 C1 C6 120.2(3) . . ?
C2 C1 Sb 122.8(2) . . ?
C6 C1 Sb 116.8(2) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C7 117.7(3) . . ?
C1 C2 C7 123.8(3) . . ?
C4 C3 C2 122.0(3) . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 C8 121.3(3) . . ?
C5 C4 C8 120.3(3) . . ?
C4 C5 C6 121.6(3) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C9 117.8(3) . . ?
C1 C6 C9 122.9(3) . . ?
C16 C11 C12 120.2(3) . . ?
C16 C11 Sb 124.6(2) . . ?
C12 C11 Sb 115.0(2) . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 C17 118.0(3) . . ?
C11 C12 C17 123.0(3) . . ?
C14 C13 C12 121.8(3) . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 C18 122.0(3) . . ?
C13 C14 C18 119.9(3) . . ?
C14 C15 C16 122.3(3) . . ?
C15 C16 C11 118.6(3) . . ?
C15 C16 C19 118.2(3) . . ?
C11 C16 C19 123.3(3) . . ?
C22 C21 C26 119.8(3) . . ?
C22 C21 Sb 123.6(2) . . ?
C26 C21 Sb 115.6(2) . . ?
C23 C22 C21 118.5(3) . . ?
C23 C22 C27 117.7(3) . . ?
C21 C22 C27 123.7(3) . . ?
C24 C23 C22 122.2(3) . . ?
C23 C24 C25 118.4(3) . . ?
C23 C24 C28 121.1(3) . . ?
C25 C24 C28 120.5(3) . . ?
C24 C25 C26 121.6(3) . . ?
C25 C26 C21 119.2(3) . . ?
C25 C26 C29 117.7(3) . . ?
C21 C26 C29 123.0(3) . . ?
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 Cl 2.2888(8) . ?
Au Sb 2.5100(2) . ?
Sb C11 2.141(3) . ?
Sb C1 2.142(3) . ?
Sb C21 2.144(3) . ?
C1 C2 1.406(4) . ?
C1 C6 1.406(4) . ?
C2 C3 1.401(4) . ?
C2 C7 1.501(5) . ?
C3 C4 1.389(5) . ?
C4 C5 1.391(5) . ?
C4 C8 1.508(5) . ?
C5 C6 1.392(5) . ?
C6 C9 1.504(5) . ?
C11 C16 1.404(4) . ?
C11 C12 1.409(4) . ?
C12 C13 1.397(4) . ?
C12 C17 1.504(5) . ?
C13 C14 1.389(5) . ?
C14 C15 1.387(5) . ?
C14 C18 1.507(5) . ?
C15 C16 1.398(4) . ?
C16 C19 1.513(5) . ?
C21 C22 1.406(4) . ?
C21 C26 1.412(4) . ?
C22 C23 1.395(4) . ?
C22 C27 1.509(5) . ?
C23 C24 1.386(4) . ?
C24 C25 1.387(4) . ?
C24 C28 1.504(5) . ?
C25 C26 1.388(4) . ?
C26 C29 1.509(4) . ?
