#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:17:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178742 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/53/4085370.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_4085370
loop_
_publ_author_name
'Romanov, Alexander S.'
'Bochmann, Manfred'
_publ_section_title
;
 Gold(I) and Gold(III) Complexes of Cyclic (Alkyl)(amino)carbenes.
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2439
_journal_page_last               2454
_journal_paper_doi               10.1021/om501211p
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C40 H62 Au Cl2 N2, 2(C H2 Cl2), Cl'
_chemical_formula_sum            'C42 H66 Au Cl7 N2'
_chemical_formula_weight         1044.08
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.499(4)
_cell_angle_beta                 94.230(4)
_cell_angle_gamma                114.563(5)
_cell_formula_units_Z            1
_cell_length_a                   9.7210(4)
_cell_length_b                   10.3012(6)
_cell_length_c                   13.5165(6)
_cell_measurement_reflns_used    12905
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      33.0876
_cell_measurement_theta_min      3.0705
_cell_volume                     1151.43(12)
_computing_cell_refinement
;                                                                         
CrysAlisPro, Agilent Technologies,                                        
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)                 
(compiled Sep 14 2012,17:21:16)                                           
;
_computing_data_collection
;                                                                         
CrysAlisPro, Agilent Technologies,                                        
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)                 
(compiled Sep 14 2012,17:21:16)                                           
;
_computing_data_reduction
;                                                                         
CrysAlisPro, Agilent Technologies,                                        
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)                 
(compiled Sep 14 2012,17:21:16)                                           
;
_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(2)
_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 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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16684
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    3.631
_exptl_absorpt_correction_T_max  0.3990
_exptl_absorpt_correction_T_min  0.2918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;                                                             
 CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66
 Empirical absorption correction using spherical harmonics,   
  implemented in SCALE3 ABSPACK scaling algorithm.            
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.283
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0171P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0428
_reflns_number_gt                4485
_reflns_number_total             4519
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om501211p_si_002.cif
_cod_data_source_block           22_[(Me2CAAC)2AuCl2]Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4085360--4085377.cif.

 Adding full bibliography for 4085360--4085377.cif.
;
_cod_original_cell_volume        1151.43(10)
_cod_database_code               4085370
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au 0.5000 0.5000 0.5000 0.01102(5) Uani 1 2 d S
Cl1 Cl 0.46184(7) 0.26641(7) 0.39703(6) 0.02203(15) Uani 1 1 d .
N1 N 0.4493(2) 0.5541(2) 0.29227(16) 0.0108(4) Uani 1 1 d .
C1 C 0.3922(2) 0.5122(3) 0.3680(2) 0.0105(5) Uani 1 1 d .
C6 C 0.6769(3) 0.5390(3) 0.2266(2) 0.0161(6) Uani 1 1 d .
C5 C 0.6144(2) 0.6281(3) 0.2868(2) 0.0130(5) Uani 1 1 d .
C2 C 0.2175(3) 0.4591(3) 0.3474(2) 0.0158(6) Uani 1 1 d .
C4 C 0.3259(3) 0.5322(3) 0.2012(2) 0.0141(5) Uani 1 1 d .
C10 C 0.6983(3) 0.7885(3) 0.3314(2) 0.0167(6) Uani 1 1 d .
C20 C 0.3426(3) 0.6865(3) 0.2034(2) 0.0199(6) Uani 1 1 d .
H20A H 0.2582 0.6724 0.1529 0.030 Uiso 1 1 calc R
H20B H 0.4390 0.7411 0.1857 0.030 Uiso 1 1 calc R
H20C H 0.3413 0.7435 0.2729 0.030 Uiso 1 1 calc R
C3 C 0.1774(3) 0.4369(3) 0.2309(2) 0.0184(6) Uani 1 1 d .
H3A H 0.0993 0.4694 0.2186 0.022 Uiso 1 1 calc R
H3B H 0.1368 0.3303 0.1881 0.022 Uiso 1 1 calc R
C14 C 0.6062(3) 0.3664(3) 0.1878(2) 0.0179(6) Uani 1 1 d .
H14A H 0.5038 0.3253 0.2047 0.021 Uiso 1 1 calc R
C19 C 0.3402(3) 0.4474(3) 0.0948(2) 0.0197(6) Uani 1 1 d .
H19A H 0.2595 0.4320 0.0407 0.029 Uiso 1 1 calc R
H19B H 0.3310 0.3505 0.0939 0.029 Uiso 1 1 calc R
H19C H 0.4394 0.5055 0.0819 0.029 Uiso 1 1 calc R
C7 C 0.8234(3) 0.6168(3) 0.2071(2) 0.0233(6) Uani 1 1 d .
H7A H 0.8671 0.5610 0.1670 0.028 Uiso 1 1 calc R
C11 C 0.6509(3) 0.8941(3) 0.4070(2) 0.0195(6) Uani 1 1 d .
H11A H 0.5498 0.8335 0.4197 0.023 Uiso 1 1 calc R
C18 C 0.1871(3) 0.5866(3) 0.4188(2) 0.0261(7) Uani 1 1 d .
H18A H 0.2478 0.6804 0.4080 0.039 Uiso 1 1 calc R
H18B H 0.2155 0.5985 0.4916 0.039 Uiso 1 1 calc R
H18C H 0.0791 0.5600 0.4012 0.039 Uiso 1 1 calc R
C16 C 0.5899(3) 0.2932(3) 0.0693(2) 0.0232(6) Uani 1 1 d .
H16A H 0.5196 0.3139 0.0303 0.035 Uiso 1 1 calc R
H16B H 0.5503 0.1852 0.0513 0.035 Uiso 1 1 calc R
H16C H 0.6895 0.3345 0.0519 0.035 Uiso 1 1 calc R
C12 C 0.7716(3) 0.9798(3) 0.5134(2) 0.0285(7) Uani 1 1 d .
H12A H 0.7948 0.9089 0.5354 0.043 Uiso 1 1 calc R
H12B H 0.7303 1.0280 0.5661 0.043 Uiso 1 1 calc R
H12C H 0.8647 1.0556 0.5048 0.043 Uiso 1 1 calc R
C9 C 0.8436(3) 0.8563(3) 0.3076(3) 0.0269(7) Uani 1 1 d .
H9A H 0.9011 0.9617 0.3349 0.032 Uiso 1 1 calc R
C15 C 0.7124(3) 0.3224(3) 0.2467(3) 0.0299(7) Uani 1 1 d .
H15B H 0.7347 0.3763 0.3213 0.045 Uiso 1 1 calc R
H15C H 0.8074 0.3487 0.2224 0.045 Uiso 1 1 calc R
H15D H 0.6611 0.2148 0.2331 0.045 Uiso 1 1 calc R
C13 C 0.6404(3) 1.0153(3) 0.3660(3) 0.0324(8) Uani 1 1 d .
H13A H 0.5692 0.9663 0.2985 0.049 Uiso 1 1 calc R
H13B H 0.7410 1.0804 0.3587 0.049 Uiso 1 1 calc R
H13C H 0.6045 1.0750 0.4152 0.049 Uiso 1 1 calc R
C8 C 0.9041(3) 0.7722(3) 0.2452(3) 0.0308(7) Uani 1 1 d .
H8A H 0.9995 0.8208 0.2290 0.037 Uiso 1 1 calc R
C17 C 0.1274(3) 0.3129(3) 0.3700(3) 0.0284(7) Uani 1 1 d .
H17A H 0.1511 0.2349 0.3295 0.043 Uiso 1 1 calc R
H17B H 0.0183 0.2807 0.3507 0.043 Uiso 1 1 calc R
H17C H 0.1563 0.3312 0.4440 0.043 Uiso 1 1 calc R
Cl4 Cl 0.83574(10) 0.03334(10) 0.07749(8) 0.0479(2) Uani 1 1 d .
Cl3 Cl 0.74694(10) -0.00368(10) -0.14339(8) 0.0549(3) Uani 1 1 d .
C21 C 0.8783(3) 0.1173(3) -0.0211(3) 0.0405(8) Uani 1 1 d .
H21A H 0.8730 0.2130 0.0009 0.049 Uiso 1 1 calc R
H21B H 0.9830 0.1387 -0.0294 0.049 Uiso 1 1 calc R
Cl2 Cl 0.0000 0.5000 0.0000 0.0195(2) Uani 1 2 d S
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'
N N 0.0061 0.0033 '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'
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
C1 Au1 C1 180.000(1) . 2_666
C1 Au1 Cl1 92.63(7) . 2_666
C1 Au1 Cl1 87.37(7) 2_666 2_666
C1 Au1 Cl1 87.37(7) . .
C1 Au1 Cl1 92.63(7) 2_666 .
Cl1 Au1 Cl1 180.00(2) 2_666 .
C1 N1 C5 128.2(2) . .
C1 N1 C4 113.75(18) . .
C5 N1 C4 117.89(17) . .
N1 C1 C2 110.9(2) . .
N1 C1 Au1 129.70(16) . .
C2 C1 Au1 119.33(16) . .
C7 C6 C5 117.0(2) . .
C7 C6 C14 116.7(2) . .
C5 C6 C14 126.1(2) . .
C6 C5 C10 122.0(2) . .
C6 C5 N1 119.0(2) . .
C10 C5 N1 118.5(2) . .
C3 C2 C1 102.57(18) . .
C3 C2 C17 111.9(2) . .
C1 C2 C17 113.1(2) . .
C3 C2 C18 111.9(2) . .
C1 C2 C18 108.4(2) . .
C17 C2 C18 108.9(2) . .
C19 C4 C20 109.6(2) . .
C19 C4 C3 111.5(2) . .
C20 C4 C3 113.82(19) . .
C19 C4 N1 111.74(18) . .
C20 C4 N1 109.6(2) . .
C3 C4 N1 100.22(17) . .
C9 C10 C5 116.8(2) . .
C9 C10 C11 116.5(2) . .
C5 C10 C11 126.7(2) . .
C4 C20 H20A 109.5 . .
C4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C2 C3 C4 107.8(2) . .
C2 C3 H3A 110.2 . .
C4 C3 H3A 110.2 . .
C2 C3 H3B 110.2 . .
C4 C3 H3B 110.2 . .
H3A C3 H3B 108.5 . .
C6 C14 C16 114.1(2) . .
C6 C14 C15 108.0(2) . .
C16 C14 C15 107.5(2) . .
C6 C14 H14A 109.0 . .
C16 C14 H14A 109.0 . .
C15 C14 H14A 109.0 . .
C4 C19 H19A 109.5 . .
C4 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C4 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C8 C7 C6 122.1(3) . .
C8 C7 H7A 119.0 . .
C6 C7 H7A 119.0 . .
C10 C11 C13 113.3(2) . .
C10 C11 C12 109.6(2) . .
C13 C11 C12 107.1(2) . .
C10 C11 H11A 108.9 . .
C13 C11 H11A 108.9 . .
C12 C11 H11A 108.9 . .
C2 C18 H18A 109.5 . .
C2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C8 C9 C10 122.2(3) . .
C8 C9 H9A 118.9 . .
C10 C9 H9A 118.9 . .
C14 C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C15 H15D 109.5 . .
H15B C15 H15D 109.5 . .
H15C C15 H15D 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C7 C8 C9 119.7(2) . .
C7 C8 H8A 120.1 . .
C9 C8 H8A 120.1 . .
C2 C17 H17A 109.5 . .
C2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
Cl3 C21 Cl4 111.20(16) . .
Cl3 C21 H21A 109.4 . .
Cl4 C21 H21A 109.4 . .
Cl3 C21 H21B 109.4 . .
Cl4 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 2.064(2) .
Au1 C1 2.064(2) 2_666
Au1 Cl1 2.2681(7) 2_666
Au1 Cl1 2.2681(7) .
N1 C1 1.295(3) .
N1 C5 1.481(3) .
N1 C4 1.551(3) .
C1 C2 1.527(3) .
C6 C7 1.402(3) .
C6 C5 1.409(3) .
C6 C14 1.520(3) .
C5 C10 1.415(3) .
C2 C3 1.522(4) .
C2 C17 1.527(3) .
C2 C18 1.545(4) .
C4 C19 1.506(4) .
C4 C20 1.521(3) .
C4 C3 1.529(3) .
C10 C9 1.401(3) .
C10 C11 1.515(4) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C14 C16 1.528(4) .
C14 C15 1.542(3) .
C14 H14A 0.9800 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C7 C8 1.368(4) .
C7 H7A 0.9300 .
C11 C13 1.539(3) .
C11 C12 1.547(4) .
C11 H11A 0.9800 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C9 C8 1.374(4) .
C9 H9A 0.9300 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C15 H15D 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C8 H8A 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
Cl4 C21 1.770(3) .
Cl3 C21 1.764(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C5 N1 C1 C2 172.8(2) .
C4 N1 C1 C2 -2.6(3) .
C5 N1 C1 Au1 -10.3(4) .
C4 N1 C1 Au1 174.33(17) .
C1 Au1 C1 N1 -70(100) 2_666
Cl1 Au1 C1 N1 95.5(2) 2_666
Cl1 Au1 C1 N1 -84.5(2) .
C1 Au1 C1 C2 106(100) 2_666
Cl1 Au1 C1 C2 -87.80(18) 2_666
Cl1 Au1 C1 C2 92.20(18) .
C7 C6 C5 C10 -3.8(4) .
C14 C6 C5 C10 171.4(2) .
C7 C6 C5 N1 168.3(2) .
C14 C6 C5 N1 -16.5(4) .
C1 N1 C5 C6 101.0(3) .
C4 N1 C5 C6 -83.7(3) .
C1 N1 C5 C10 -86.6(3) .
C4 N1 C5 C10 88.7(3) .
N1 C1 C2 C3 15.2(3) .
Au1 C1 C2 C3 -162.12(16) .
N1 C1 C2 C17 135.9(2) .
Au1 C1 C2 C17 -41.4(3) .
N1 C1 C2 C18 -103.3(2) .
Au1 C1 C2 C18 79.4(2) .
C1 N1 C4 C19 -129.2(2) .
C5 N1 C4 C19 54.8(3) .
C1 N1 C4 C20 109.0(2) .
C5 N1 C4 C20 -66.9(3) .
C1 N1 C4 C3 -11.0(3) .
C5 N1 C4 C3 173.1(2) .
C6 C5 C10 C9 3.9(4) .
N1 C5 C10 C9 -168.3(2) .
C6 C5 C10 C11 -172.6(2) .
N1 C5 C10 C11 15.2(4) .
C1 C2 C3 C4 -21.8(3) .
C17 C2 C3 C4 -143.3(2) .
C18 C2 C3 C4 94.2(2) .
C19 C4 C3 C2 138.3(2) .
C20 C4 C3 C2 -97.0(2) .
N1 C4 C3 C2 19.9(2) .
C7 C6 C14 C16 -56.8(3) .
C5 C6 C14 C16 128.1(3) .
C7 C6 C14 C15 62.7(3) .
C5 C6 C14 C15 -112.4(3) .
C5 C6 C7 C8 0.7(4) .
C14 C6 C7 C8 -174.9(3) .
C9 C10 C11 C13 60.9(3) .
C5 C10 C11 C13 -122.6(3) .
C9 C10 C11 C12 -58.6(3) .
C5 C10 C11 C12 117.9(3) .
C5 C10 C9 C8 -0.9(4) .
C11 C10 C9 C8 176.0(3) .
C6 C7 C8 C9 2.1(4) .
C10 C9 C8 C7 -2.1(5) .
