#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/79/4077910.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_4077910
loop_
_publ_author_name
'Savjani, Nicky'
'Bew, Sean P.'
'Hughes, David L.'
'Lancaster, Simon J.'
'Bochmann, Manfred'
_publ_section_title
;
 Reactivity of “Ligand-Free” Au+: C--H and C--C Activation
 versus π Coordination
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2534
_journal_paper_doi               10.1021/om201035v
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C12 H19 S, F6 Sb, 0.5(C H2 Cl2)'
_chemical_formula_structural     '[2,4,6-Me3-C6H2-CH2SMe2'
_chemical_formula_sum            'C12.5 H20 Cl F6 S Sb'
_chemical_formula_weight         473.55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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 and CrysAlisPro RED'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2792(140)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.5825(4)
_cell_length_b                   8.66762(11)
_cell_length_c                   16.1148(3)
_cell_measurement_reflns_used    19385
_cell_measurement_temperature    140(1)
_cell_measurement_theta_max      32.4952
_cell_measurement_theta_min      3.5170
_cell_volume                     3563.32(12)
_computing_cell_refinement
;
 CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.55 
;
_computing_data_collection
;
 CrysAlisPro CCD, Oxford Diffraction Ltd., Version 1.171.33.55 
;
_computing_data_reduction
;
 CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.55
;
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 1997)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33679
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    1.862
_exptl_absorpt_correction_T_max  1.016
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.55 
 Empirical absorption correction using spherical harmonics,
  implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         5186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0335P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                4353
_reflns_number_total             5186
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om201035v_si_002.cif
_cod_data_source_block           nickys24a
_cod_depositor_comments
;
The following automatic conversions were performed:
'__audit_creation_method' tag replaced with '_audit_creation_method'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3563.32(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C12.50 H20 Cl F6 S Sb'
_cod_database_code               4077910
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
Sb Sb 0.601275(5) 0.233587(12) 0.638869(7) 0.02434(4) Uani 1 1 d .
F1 F 0.52873(5) 0.20811(17) 0.64167(9) 0.0536(4) Uani 1 1 d .
F2 F 0.58990(5) 0.30020(17) 0.52824(8) 0.0516(3) Uani 1 1 d .
F3 F 0.60608(5) 0.02975(13) 0.60321(9) 0.0494(3) Uani 1 1 d .
F4 F 0.67330(5) 0.25818(14) 0.63274(11) 0.0538(4) Uani 1 1 d .
F5 F 0.60974(5) 0.16949(15) 0.74940(7) 0.0461(3) Uani 1 1 d .
F6 F 0.59431(7) 0.43771(15) 0.67275(11) 0.0734(5) Uani 1 1 d .
C1 C 0.80909(6) 0.77716(17) 0.56702(10) 0.0204(3) Uani 1 1 d .
C2 C 0.79470(6) 0.63248(18) 0.59760(10) 0.0224(3) Uani 1 1 d .
C3 C 0.75392(7) 0.62374(19) 0.64926(11) 0.0259(4) Uani 1 1 d .
H3 H 0.7444 0.5280 0.6694 0.031 Uiso 1 1 calc R
C4 C 0.72674(7) 0.75459(19) 0.67195(11) 0.0262(4) Uani 1 1 d .
C5 C 0.74169(6) 0.8971(2) 0.64151(10) 0.0249(3) Uani 1 1 d .
H5 H 0.7242 0.9854 0.6570 0.030 Uiso 1 1 calc R
C6 C 0.78203(6) 0.91130(17) 0.58869(10) 0.0212(3) Uani 1 1 d .
C11 C 0.85133(6) 0.78706(18) 0.50748(10) 0.0221(3) Uani 1 1 d .
H11A H 0.8503 0.8881 0.4815 0.027 Uiso 1 1 calc R
H11B H 0.8448 0.7106 0.4640 0.027 Uiso 1 1 calc R
S11 S 0.916437(17) 0.75504(4) 0.55919(3) 0.02316(9) Uani 1 1 d .
C12 C 0.95588(8) 0.7851(2) 0.47320(12) 0.0334(4) Uani 1 1 d .
H12A H 0.9530 0.6972 0.4369 0.050 Uiso 1 1 calc R
H12B H 0.9918 0.7987 0.4936 0.050 Uiso 1 1 calc R
H12C H 0.9439 0.8755 0.4431 0.050 Uiso 1 1 calc R
C13 C 0.92724(7) 0.92767(19) 0.61843(11) 0.0292(4) Uani 1 1 d .
H13A H 0.9076 0.9234 0.6669 0.044 Uiso 1 1 calc R
H13B H 0.9160 1.0150 0.5851 0.044 Uiso 1 1 calc R
H13C H 0.9639 0.9374 0.6352 0.044 Uiso 1 1 calc R
C21 C 0.82242(7) 0.48710(19) 0.57426(12) 0.0319(4) Uani 1 1 d .
H21A H 0.8570 0.4851 0.6019 0.048 Uiso 1 1 calc R
H21B H 0.8249 0.4846 0.5151 0.048 Uiso 1 1 calc R
H21C H 0.8030 0.3989 0.5909 0.048 Uiso 1 1 calc R
C41 C 0.68159(9) 0.7416(2) 0.72670(13) 0.0391(5) Uani 1 1 d .
H41A H 0.6639 0.8391 0.7284 0.059 Uiso 1 1 calc R
H41B H 0.6946 0.7129 0.7819 0.059 Uiso 1 1 calc R
H41C H 0.6575 0.6644 0.7046 0.059 Uiso 1 1 calc R
C61 C 0.79409(7) 1.06879(18) 0.55526(12) 0.0275(4) Uani 1 1 d .
H61A H 0.7688 1.1418 0.5724 0.041 Uiso 1 1 calc R
H61B H 0.7926 1.0651 0.4956 0.041 Uiso 1 1 calc R
H61C H 0.8286 1.0998 0.5765 0.041 Uiso 1 1 calc R
C7 C 0.5000 0.0919(4) 0.2500 0.0913(17) Uani 1 2 d S
Cl7A Cl 0.54807(8) 0.1722(2) 0.33503(13) 0.0695(5) Uani 0.52 1 d P
Cl7B Cl 0.5392(4) 0.2054(9) 0.2954(6) 0.076(2) Uani 0.26 1 d P
Cl7C Cl 0.5350(5) 0.2426(9) 0.2765(6) 0.082(2) Uani 0.22 1 d P
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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
F5 Sb F6 90.56(7) . .
F5 Sb F3 90.37(6) . .
F6 Sb F3 178.15(7) . .
F5 Sb F4 92.29(6) . .
F6 Sb F4 91.34(7) . .
F3 Sb F4 90.22(6) . .
F5 Sb F1 89.23(6) . .
F6 Sb F1 89.33(7) . .
F3 Sb F1 89.08(6) . .
F4 Sb F1 178.34(6) . .
F5 Sb F2 177.66(5) . .
F6 Sb F2 88.56(7) . .
F3 Sb F2 90.45(6) . .
F4 Sb F2 89.91(6) . .
F1 Sb F2 88.59(6) . .
C2 C1 C6 120.15(15) . .
C2 C1 C11 119.66(14) . .
C6 C1 C11 120.10(14) . .
C3 C2 C1 119.21(15) . .
C3 C2 C21 119.60(15) . .
C1 C2 C21 121.19(15) . .
C2 C3 C4 121.77(15) . .
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
C5 C4 C3 118.29(16) . .
C5 C4 C41 120.95(16) . .
C3 C4 C41 120.75(15) . .
C6 C5 C4 121.97(16) . .
C6 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
C5 C6 C1 118.60(15) . .
C5 C6 C61 118.66(15) . .
C1 C6 C61 122.72(15) . .
C1 C11 S11 112.04(12) . .
C1 C11 H11A 109.2 . .
S11 C11 H11A 109.2 . .
C1 C11 H11B 109.2 . .
S11 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
C13 S11 C12 102.59(9) . .
C13 S11 C11 102.48(8) . .
C12 S11 C11 99.90(9) . .
S11 C12 H12A 109.5 . .
S11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
S11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
S11 C13 H13A 109.5 . .
S11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
S11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C2 C21 H21A 109.5 . .
C2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C4 C41 H41A 109.5 . .
C4 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C4 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C6 C61 H61A 109.5 . .
C6 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C6 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
Cl7B C7 Cl7B 101.2(6) . 2_655
Cl7B C7 Cl7C 16.1(5) . .
Cl7B C7 Cl7C 86.5(3) 2_655 .
Cl7B C7 Cl7C 86.5(3) . 2_655
Cl7B C7 Cl7C 16.1(5) 2_655 2_655
Cl7C C7 Cl7C 72.8(8) . 2_655
Cl7B C7 Cl7A 21.1(2) . .
Cl7B C7 Cl7A 117.9(3) 2_655 .
Cl7C C7 Cl7A 37.0(3) . .
Cl7C C7 Cl7A 102.1(4) 2_655 .
Cl7B C7 Cl7A 117.9(3) . 2_655
Cl7B C7 Cl7A 21.1(2) 2_655 2_655
Cl7C C7 Cl7A 102.1(4) . 2_655
Cl7C C7 Cl7A 37.0(3) 2_655 2_655
Cl7A C7 Cl7A 137.1(2) . 2_655
Cl7B Cl7A Cl7C 8.5(10) . .
Cl7B Cl7A C7 50.6(7) . .
Cl7C Cl7A C7 58.1(4) . .
Cl7A Cl7B C7 108.3(8) . .
Cl7A Cl7B Cl7C 137.3(9) . 2_655
C7 Cl7B Cl7C 48.2(3) . 2_655
Cl7A Cl7B Cl7B 137.2(11) . 2_655
C7 Cl7B Cl7B 39.4(3) . 2_655
Cl7C Cl7B Cl7B 9.9(4) 2_655 2_655
Cl7A Cl7C C7 84.8(5) . .
Cl7A Cl7C Cl7C 124.5(11) . 2_655
C7 Cl7C Cl7C 53.6(4) . 2_655
Cl7A Cl7C Cl7B 123.1(7) . 2_655
C7 Cl7C Cl7B 45.4(4) . 2_655
Cl7C Cl7C Cl7B 10.6(4) 2_655 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb F5 1.8630(12) .
Sb F6 1.8640(13) .
Sb F3 1.8648(11) .
Sb F4 1.8649(14) .
Sb F1 1.8730(12) .
Sb F2 1.8759(12) .
C1 C2 1.406(2) .
C1 C6 1.410(2) .
C1 C11 1.500(2) .
C2 C3 1.385(2) .
C2 C21 1.507(2) .
C3 C4 1.393(2) .
C3 H3 0.9300 .
C4 C5 1.393(2) .
C4 C41 1.509(3) .
C5 C6 1.391(2) .
C5 H5 0.9300 .
C6 C61 1.508(2) .
C11 S11 1.8272(17) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
S11 C13 1.7853(17) .
S11 C12 1.7931(19) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C7 Cl7B 1.550(9) .
C7 Cl7B 1.550(9) 2_655
C7 Cl7C 1.623(8) .
C7 Cl7C 1.623(8) 2_655
C7 Cl7A 1.904(2) .
C7 Cl7A 1.904(2) 2_655
Cl7A Cl7B 0.721(7) .
Cl7A Cl7C 1.152(9) .
Cl7B Cl7C 2.174(7) 2_655
Cl7B Cl7B 2.395(17) 2_655
Cl7C Cl7C 1.93(2) 2_655
Cl7C Cl7B 2.174(7) 2_655
