#------------------------------------------------------------------------------
#$Date: 2016-10-05 12:46:12 +0300 (Wed, 05 Oct 2016) $
#$Revision: 186961 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/65/4086591.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_4086591
loop_
_publ_author_name
'Reiner, Benjamin R.'
'Bezpalko, Mark W.'
'Foxman, Bruce M.'
'Wade, Casey R.'
_publ_section_title
;
 Lewis Acid Catalysis with Cationic Dinuclear Gold(II,II) and
 Gold(III,III) Phosphorus Ylide Complexes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              2830
_journal_paper_doi               10.1021/acs.organomet.6b00403
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C38 H40 Au2 F6 N4 O6 P2 S2'
_chemical_formula_sum            'C38 H40 Au2 F6 N4 O6 P2 S2'
_chemical_formula_weight         1282.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2016-03-03
_audit_creation_method           CRYSTALS_ver_14.61_build_00000
_cell_angle_alpha                68.237(2)
_cell_angle_beta                 71.193(2)
_cell_angle_gamma                87.701(2)
_cell_formula_units_Z            1
_cell_length_a                   8.4651(5)
_cell_length_b                   11.4271(6)
_cell_length_c                   12.8696(7)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1089.96(11)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28153
_diffrn_reflns_theta_full        30.026
_diffrn_reflns_theta_max         30.026
_diffrn_reflns_theta_min         1.806
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.966
_exptl_absorpt_correction_T_max  0.22
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.22
_refine_diff_density_min         -1.77
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         6346
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.0488880
_refine_ls_shift/su_mean         0.0020595
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² + 1.81P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0414
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0414
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              16
_reflns_limit_k_min              -14
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6217
_reflns_number_total             6346
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.03
_oxford_diffrn_Wilson_scale      91.79
_oxford_refine_ls_r_factor_ref   0.0171
_oxford_refine_ls_scale          0.108637(14)
_oxford_reflns_number_all        6346
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'br4_064_0m in P-1'
_cod_data_source_file            om6b00403_si_002.cif
_cod_data_source_block           2_OTf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086591--4086592.cif.
;
_cod_original_cell_volume        1089.97(11)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4086591
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.048326(9) 0.604922(7) 0.499437(6) 0.0135 1.0000 Uani . . . .
S1 S -0.62022(7) 0.08210(5) 0.72211(5) 0.0222 1.0000 Uani . . . .
P1 P 0.33630(6) 0.48650(5) 0.34889(5) 0.0138 1.0000 Uani . . . .
F10 F -0.9309(4) 0.0973(4) 0.7117(2) 0.0318(8) 0.565(8) Uiso D P 1 1
F11 F -0.9219(5) 0.0529(5) 0.7225(4) 0.0362(11) 0.435(8) Uiso D P 1 2
F20 F -0.9127(4) -0.0200(3) 0.8825(3) 0.0333(8) 0.565(8) Uiso D P 1 1
F21 F -0.9097(6) 0.0125(5) 0.9003(3) 0.0475(13) 0.435(8) Uiso D P 1 2
F30 F -0.8800(4) 0.1808(3) 0.8266(4) 0.0415(11) 0.565(8) Uiso D P 1 1
F31 F -0.8781(5) 0.2102(4) 0.7680(5) 0.0377(13) 0.435(8) Uiso D P 1 2
O1 O -0.5764(3) 0.1819(2) 0.6078(2) 0.0523 1.0000 Uani . . . .
O2 O -0.6080(3) -0.04196(19) 0.7193(2) 0.0383 1.0000 Uani . . . .
O3 O -0.5563(3) 0.1025(3) 0.8042(3) 0.0608 1.0000 Uani . . . .
N1 N 0.1304(2) 0.78087(19) 0.48842(17) 0.0201 1.0000 Uani . . . .
N2 N -0.1618(5) -0.1752(3) 0.7494(3) 0.0559 1.0000 Uani . . . .
C1 C 0.1969(3) 0.3491(2) 0.43051(19) 0.0175 1.0000 Uani . . . .
C2 C 0.5515(2) 0.4527(2) 0.29998(18) 0.0156 1.0000 Uani . . . .
C3 C 0.5939(3) 0.3312(2) 0.30842(19) 0.0183 1.0000 Uani . . . .
C4 C 0.7613(3) 0.3106(2) 0.2646(2) 0.0206 1.0000 Uani . . . .
C5 C 0.8849(3) 0.4090(2) 0.2144(2) 0.0242 1.0000 Uani . . . .
C6 C 0.8434(3) 0.5300(2) 0.2065(3) 0.0285 1.0000 Uani . . . .
C7 C 0.6768(3) 0.5524(2) 0.2485(2) 0.0232 1.0000 Uani . . . .
C8 C 0.2992(2) 0.5780(2) 0.21301(18) 0.0153 1.0000 Uani . . . .
C9 C 0.3140(3) 0.5211(2) 0.1315(2) 0.0190 1.0000 Uani . . . .
C10 C 0.2979(3) 0.5910(2) 0.0219(2) 0.0240 1.0000 Uani . . . .
C11 C 0.2702(3) 0.7175(3) -0.0073(2) 0.0285 1.0000 Uani . . . .
C12 C 0.2560(3) 0.7742(2) 0.0731(2) 0.0274 1.0000 Uani . . . .
C13 C 0.2704(3) 0.7052(2) 0.1836(2) 0.0215 1.0000 Uani . . . .
C14 C 0.3025(3) 0.5722(2) 0.4412(2) 0.0204 1.0000 Uani . . . .
C15 C 0.1812(3) 0.8714(2) 0.4889(2) 0.0195 1.0000 Uani . . . .
C16 C 0.2434(4) 0.9859(2) 0.4921(2) 0.0279 1.0000 Uani . . . .
C17 C -0.2284(4) -0.1562(3) 0.8322(3) 0.0352 1.0000 Uani . . . .
C18 C -0.3139(5) -0.1290(5) 0.9369(4) 0.0602 1.0000 Uani . . . .
C19 C -0.8468(3) 0.0876(2) 0.78600(16) 0.0291 1.0000 Uani D . . .
H11 H 0.2330 0.2971 0.4953 0.0214 1.0000 Uiso R . . .
H12 H 0.1924 0.3046 0.3804 0.0215 1.0000 Uiso R . . .
H31 H 0.5107 0.2649 0.3433 0.0227 1.0000 Uiso R . . .
H41 H 0.7912 0.2294 0.2705 0.0253 1.0000 Uiso R . . .
H51 H 0.9969 0.3932 0.1871 0.0289 1.0000 Uiso R . . .
H61 H 0.9264 0.5969 0.1714 0.0348 1.0000 Uiso R . . .
H71 H 0.6485 0.6328 0.2404 0.0283 1.0000 Uiso R . . .
H91 H 0.3357 0.4363 0.1499 0.0234 1.0000 Uiso R . . .
H101 H 0.3069 0.5525 -0.0327 0.0290 1.0000 Uiso R . . .
H111 H 0.2632 0.7654 -0.0820 0.0341 1.0000 Uiso R . . .
H121 H 0.2382 0.8597 0.0531 0.0333 1.0000 Uiso R . . .
H131 H 0.2633 0.7448 0.2372 0.0264 1.0000 Uiso R . . .
H141 H 0.3702 0.6522 0.4025 0.0243 1.0000 Uiso R . . .
H142 H 0.3284 0.5202 0.5117 0.0249 1.0000 Uiso R . . .
H161 H 0.3077 0.9637 0.5432 0.0427 1.0000 Uiso R . . .
H162 H 0.3122 1.0383 0.4151 0.0431 1.0000 Uiso R . . .
H163 H 0.1539 1.0288 0.5202 0.0433 1.0000 Uiso R . . .
H181 H -0.3893 -0.0662 0.9201 0.0902 1.0000 Uiso R . . .
H182 H -0.2330 -0.1002 0.9620 0.0900 1.0000 Uiso R . . .
H183 H -0.3728 -0.2053 0.9984 0.0902 1.0000 Uiso R . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Au -2.0133 8.8022 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956
12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 2_566 Au1 Au1 2_566 94.37(6) yes
C1 2_566 Au1 P1 . 156.67(6) yes
Au1 2_566 Au1 P1 . 66.359(10) yes
C1 2_566 Au1 N1 . 86.44(8) yes
Au1 2_566 Au1 N1 . 176.86(5) yes
P1 . Au1 N1 . 112.12(5) yes
C1 2_566 Au1 C14 . 172.46(8) yes
Au1 2_566 Au1 C14 . 92.09(6) yes
P1 . Au1 C14 . 30.86(6) yes
N1 . Au1 C14 . 87.33(8) yes
O1 . S1 O2 . 114.20(17) yes
O1 . S1 O3 . 115.33(19) yes
O2 . S1 O3 . 115.38(18) yes
O1 . S1 C19 . 103.55(12) yes
O2 . S1 C19 . 103.04(12) yes
O3 . S1 C19 . 102.93(12) yes
Au1 . P1 C1 . 82.68(7) yes
Au1 . P1 C2 . 150.63(7) yes
C1 . P1 C2 . 112.83(10) yes
Au1 . P1 C8 . 92.75(7) yes
C1 . P1 C8 . 111.45(10) yes
C2 . P1 C8 . 103.43(9) yes
C1 . P1 C14 . 105.81(11) yes
C2 . P1 C14 . 112.59(10) yes
C8 . P1 C14 . 110.88(11) yes
Au1 . N1 C15 . 174.46(19) yes
P1 . C1 Au1 2_566 110.72(11) yes
P1 . C1 H11 . 108.2 no
Au1 2_566 C1 H11 . 108.5 no
P1 . C1 H12 . 110.8 no
Au1 2_566 C1 H12 . 107.1 no
H11 . C1 H12 . 111.5 no
P1 . C2 C3 . 121.56(16) yes
P1 . C2 C7 . 118.52(17) yes
C3 . C2 C7 . 119.88(19) yes
C2 . C3 C4 . 119.6(2) yes
C2 . C3 H31 . 119.8 no
C4 . C3 H31 . 120.6 no
C3 . C4 C5 . 120.4(2) yes
C3 . C4 H41 . 120.3 no
C5 . C4 H41 . 119.3 no
C4 . C5 C6 . 120.2(2) yes
C4 . C5 H51 . 119.4 no
C6 . C5 H51 . 120.4 no
C5 . C6 C7 . 120.1(2) yes
C5 . C6 H61 . 120.4 no
C7 . C6 H61 . 119.5 no
C2 . C7 C6 . 119.8(2) yes
C2 . C7 H71 . 119.8 no
C6 . C7 H71 . 120.3 no
P1 . C8 C9 . 118.03(16) yes
P1 . C8 C13 . 121.82(17) yes
C9 . C8 C13 . 119.9(2) yes
C8 . C9 C10 . 120.0(2) yes
C8 . C9 H91 . 120.5 no
C10 . C9 H91 . 119.6 no
C9 . C10 C11 . 119.9(2) yes
C9 . C10 H101 . 120.0 no
C11 . C10 H101 . 120.1 no
C10 . C11 C12 . 120.2(2) yes
C10 . C11 H111 . 120.0 no
C12 . C11 H111 . 119.7 no
C11 . C12 C13 . 120.5(2) yes
C11 . C12 H121 . 120.2 no
C13 . C12 H121 . 119.3 no
C8 . C13 C12 . 119.4(2) yes
C8 . C13 H131 . 120.4 no
C12 . C13 H131 . 120.1 no
P1 . C14 Au1 . 111.08(11) yes
P1 . C14 H141 . 112.2 no
Au1 . C14 H141 . 109.1 no
P1 . C14 H142 . 107.7 no
Au1 . C14 H142 . 106.3 no
H141 . C14 H142 . 110.3 no
N1 . C15 C16 . 178.8(3) yes
C15 . C16 H161 . 108.7 no
C15 . C16 H162 . 109.6 no
H161 . C16 H162 . 109.0 no
C15 . C16 H163 . 110.0 no
H161 . C16 H163 . 109.4 no
H162 . C16 H163 . 110.1 no
N2 . C17 C18 . 178.7(4) yes
C17 . C18 H181 . 110.0 no
C17 . C18 H182 . 109.5 no
H181 . C18 H182 . 110.1 no
C17 . C18 H183 . 108.2 no
H181 . C18 H183 . 110.5 no
H182 . C18 H183 . 108.5 no
S1 . C19 F20 . 109.84(19) yes
S1 . C19 F10 . 113.80(19) yes
F20 . C19 F10 . 106.6(2) yes
S1 . C19 F30 . 111.39(19) yes
F20 . C19 F30 . 105.0(2) yes
F10 . C19 F30 . 109.7(3) yes
S1 . C19 F31 . 108.5(2) yes
S1 . C19 F11 . 107.6(2) yes
F31 . C19 F11 . 105.8(2) yes
S1 . C19 F21 . 113.2(3) yes
F31 . C19 F21 . 111.7(3) yes
F11 . C19 F21 . 109.8(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C1 2_566 2.111(2) yes
Au1 Au1 2_566 2.55804(19) yes
Au1 P1 . 3.1878(5) yes
Au1 N1 . 2.093(2) yes
Au1 C14 . 2.106(2) yes
S1 O1 . 1.428(2) yes
S1 O2 . 1.430(2) yes
S1 O3 . 1.422(2) yes
S1 C19 . 1.836(2) yes
P1 C1 . 1.757(2) yes
P1 C2 . 1.802(2) yes
P1 C8 . 1.795(2) yes
P1 C14 . 1.753(2) yes
F10 C19 . 1.3370(18) yes
F11 C19 . 1.3516(19) yes
F20 C19 . 1.3573(19) yes
F21 C19 . 1.334(2) yes
F30 C19 . 1.334(4) yes
F31 C19 . 1.362(5) yes
N1 C15 . 1.139(3) yes
N2 C17 . 1.129(4) yes
C1 H11 . 0.961 no
C1 H12 . 0.968 no
C2 C3 . 1.394(3) yes
C2 C7 . 1.395(3) yes
C3 C4 . 1.392(3) yes
C3 H31 . 0.926 no
C4 C5 . 1.377(3) yes
C4 H41 . 0.933 no
C5 C6 . 1.387(3) yes
C5 H51 . 0.935 no
C6 C7 . 1.389(3) yes
C6 H61 . 0.930 no
C7 H71 . 0.916 no
C8 C9 . 1.398(3) yes
C8 C13 . 1.392(3) yes
C9 C10 . 1.387(3) yes
C9 H91 . 0.934 no
C10 C11 . 1.383(4) yes
C10 H101 . 0.941 no
C11 C12 . 1.383(4) yes
C11 H111 . 0.933 no
C12 C13 . 1.389(3) yes
C12 H121 . 0.934 no
C13 H131 . 0.942 no
C14 H141 . 0.966 no
C14 H142 . 0.971 no
C15 C16 . 1.449(3) yes
C16 H161 . 0.943 no
C16 H162 . 0.946 no
C16 H163 . 0.932 no
C17 C18 . 1.449(5) yes
C18 H181 . 0.952 no
C18 H182 . 0.959 no
C18 H183 . 0.950 no
