#------------------------------------------------------------------------------
#$Date: 2017-06-03 05:17:24 +0300 (Sat, 03 Jun 2017) $
#$Revision: 197187 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/31/7043197.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_7043197
loop_
_publ_author_name
'Mageed, Ahmed Hassoon'
'Skelton, Brian W.'
'Baker, Murray V.'
_publ_section_title
;
 Stable AuIII complexes with four N-heterocyclic carbene groups can be
 prepared in high yield directly from KAuCl4.
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01272A
_journal_year                    2017
_chemical_formula_moiety         'C30 H28 Au N8, 3(Cl), 3.5(C H4 O)'
_chemical_formula_sum            'C33.5 H42 Au Cl3 N8 O3.5'
_chemical_formula_weight         916.07
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-07-05T17:09:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-01-20 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.985(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5286(4)
_cell_length_b                   18.4128(5)
_cell_length_c                   16.9015(6)
_cell_measurement_reflns_used    6164
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.944
_cell_measurement_theta_min      3.498
_cell_volume                     3543.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1298711
_diffrn_orient_matrix_UB_12      0.0082243
_diffrn_orient_matrix_UB_13      -0.0379156
_diffrn_orient_matrix_UB_21      -0.031938
_diffrn_orient_matrix_UB_22      0.0194907
_diffrn_orient_matrix_UB_23      0.0826264
_diffrn_orient_matrix_UB_31      0.0206101
_diffrn_orient_matrix_UB_32      0.0808904
_diffrn_orient_matrix_UB_33      -0.0161054
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17415
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.329
_diffrn_reflns_theta_max         67.329
_diffrn_reflns_theta_min         3.574
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.284
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
      CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       prism
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.057
_refine_diff_density_max         2.749
_refine_diff_density_min         -2.259
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0900P)²+28.2195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.143
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                2540
_reflns_number_total             3272
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01272a2.cif
_cod_data_source_block           ah154a3
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_original_formula_sum        'C33.50 H42 Au Cl3 N8 O3.50'
_cod_database_code               7043197
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.25 0.75 0.25 0.0321(2) Uani 1 d . .
Cl1 Cl 0.5 0.5 0.5 0.0406(9) Uani 1 d . .
Cl2 Cl 0.8027(3) 0.5 0.38822(18) 0.0427(6) Uani 1 d . .
Cl3 Cl 0.3918(4) 0.8366(2) 0.3827(3) 0.0735(10) Uani 0.75 d A 1
O10 O 0.463(2) 0.8199(12) 0.4411(16) 0.050(6) Uani 0.25 d B -2
H10 H 0.4835 0.8179 0.491 0.074 Uiso 0.25 calc B -2
C10 C 0.449(4) 0.8914(15) 0.418(3) 0.060(10) Uani 0.25 d B -2
H10A H 0.3975 0.9161 0.4498 0.091 Uiso 0.25 calc B -2
H10B H 0.4144 0.8936 0.3609 0.091 Uiso 0.25 calc B -2
H10C H 0.526 0.9153 0.4252 0.091 Uiso 0.25 calc B -2
C11 C 0.3859(7) 0.6772(4) 0.2640(5) 0.0334(16) Uani 1 d . .
N12 N 0.4248(6) 0.6445(3) 0.3348(4) 0.0363(14) Uani 1 d . .
C13 C 0.5138(7) 0.5961(4) 0.3274(5) 0.0387(18) Uani 1 d . .
H13 H 0.5542 0.5657 0.368 0.046 Uiso 1 calc . .
C14 C 0.5317(7) 0.6007(4) 0.2506(5) 0.0376(18) Uani 1 d . .
H14 H 0.5885 0.5747 0.2268 0.045 Uiso 1 calc . .
N15 N 0.4518(6) 0.6506(4) 0.2129(4) 0.0381(15) Uani 1 d . .
C1 C 0.3755(7) 0.6584(4) 0.4056(5) 0.0393(18) Uani 1 d . .
H1A H 0.395 0.7085 0.4243 0.047 Uiso 1 calc . .
H1B H 0.4097 0.6244 0.4484 0.047 Uiso 1 calc . .
C21 C 0.5703(7) 0.7062(4) 0.1206(5) 0.0373(18) Uani 1 d . .
C22 C 0.6101(7) 0.7698(5) 0.1602(5) 0.0365(17) Uani 1 d . .
C23 C 0.7200(7) 0.7982(5) 0.1496(5) 0.0405(18) Uani 1 d . .
H23 H 0.7468 0.8429 0.174 0.049 Uiso 1 calc . .
C24 C 0.7889(8) 0.7604(5) 0.1031(6) 0.045(2) Uani 1 d . .
H24 H 0.8645 0.7784 0.0977 0.054 Uiso 1 calc . .
C25 C 0.7492(9) 0.6970(5) 0.0647(6) 0.051(2) Uani 1 d . .
H25 H 0.7963 0.672 0.0322 0.062 Uiso 1 calc . .
C26 C 0.6411(8) 0.6704(5) 0.0740(5) 0.0417(19) Uani 1 d . .
H26 H 0.6141 0.6264 0.048 0.05 Uiso 1 calc . .
C2 C 0.4526(7) 0.6719(5) 0.1289(5) 0.0383(18) Uani 1 d . .
H2A H 0.3885 0.7069 0.1119 0.046 Uiso 1 calc . .
H2B H 0.4393 0.6286 0.094 0.046 Uiso 1 calc . .
C31 C 0.3198(7) 0.8168(4) 0.1699(5) 0.0339(16) Uani 1 d . .
N32 N 0.4301(6) 0.8379(3) 0.1660(4) 0.0361(15) Uani 1 d . .
C33 C 0.4279(8) 0.8867(4) 0.1026(5) 0.0402(19) Uani 1 d . .
H33 H 0.4941 0.9104 0.0871 0.048 Uiso 1 calc . .
C34 C 0.3178(8) 0.8943(4) 0.0680(5) 0.0395(18) Uani 1 d . .
H34 H 0.2899 0.9241 0.0231 0.047 Uiso 1 calc . .
N35 N 0.2509(6) 0.8505(4) 0.1097(4) 0.0366(14) Uani 1 d . .
C3 C 0.5396(7) 0.8125(4) 0.2133(5) 0.0377(17) Uani 1 d . .
H3A H 0.5219 0.7812 0.2575 0.045 Uiso 1 calc . .
H3B H 0.5861 0.8545 0.237 0.045 Uiso 1 calc . .
O20 O 0.7480(16) 0.5 0.2122(13) 0.139(6) Uani 1 d . .
C20 C 0.8394(17) 0.5 0.1665(12) 0.084(5) Uani 1 d . .
O30 O 0.4327(11) 0.5 0.0615(7) 0.074(3) Uani 1 d . .
C30 C 0.3071(14) 0.5 0.0450(11) 0.074(3) Uani 1 d . .
O40 O 0.238(2) 0.5 0.2463(12) 0.157(10) Uani 1 d . .
C40 C 0.118(3) 0.5 0.225(5) 0.32(4) Uani 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 0.0181 0.0091 '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'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.298 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0248
1 -1 0 0.0609
0 0 -1 0.0486
0 0 1 0.0431
0 2 1 0.0262
0 -2 -1 0.0312
0 1 0 0.0372
0 -1 0 0.036
-1 -1 0 0.0468
1 1 0 0.0905
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
C11 Au1 C11 180 7_565 .
C11 Au1 C31 84.5(3) 7_565 .
C11 Au1 C31 95.5(3) . .
C11 Au1 C31 95.5(3) 7_565 7_565
C11 Au1 C31 84.5(3) . 7_565
C31 Au1 C31 180.0(3) . 7_565
C10 O10 H10 109.5 . .
O10 C10 H10A 109.5 . .
O10 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
O10 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N15 C11 N12 105.5(7) . .
N15 C11 Au1 132.1(6) . .
N12 C11 Au1 122.4(6) . .
C11 N12 C13 110.8(7) . .
C11 N12 C1 122.8(7) . .
C13 N12 C1 126.3(7) . .
C14 C13 N12 105.9(7) . .
C14 C13 H13 127 . .
N12 C13 H13 127 . .
C13 C14 N15 107.1(7) . .
C13 C14 H14 126.4 . .
N15 C14 H14 126.4 . .
C11 N15 C14 110.6(7) . .
C11 N15 C2 128.2(7) . .
C14 N15 C2 121.0(7) . .
N12 C1 N35 110.6(7) . 7_565
N12 C1 H1A 109.5 . .
N35 C1 H1A 109.5 7_565 .
N12 C1 H1B 109.5 . .
N35 C1 H1B 109.5 7_565 .
H1A C1 H1B 108.1 . .
C26 C21 C22 119.6(8) . .
C26 C21 C2 117.8(8) . .
C22 C21 C2 122.5(7) . .
C21 C22 C23 119.2(8) . .
C21 C22 C3 123.5(7) . .
C23 C22 C3 117.2(8) . .
C24 C23 C22 119.4(8) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C25 C24 C23 120.9(9) . .
C25 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C26 C25 C24 119.3(9) . .
C26 C25 H25 120.3 . .
C24 C25 H25 120.3 . .
C25 C26 C21 121.4(8) . .
C25 C26 H26 119.3 . .
C21 C26 H26 119.3 . .
N15 C2 C21 109.9(7) . .
N15 C2 H2A 109.7 . .
C21 C2 H2A 109.7 . .
N15 C2 H2B 109.7 . .
C21 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
N35 C31 N32 106.5(6) . .
N35 C31 Au1 121.6(6) . .
N32 C31 Au1 131.9(6) . .
C31 N32 C33 108.7(7) . .
C31 N32 C3 128.7(7) . .
C33 N32 C3 122.4(7) . .
C34 C33 N32 108.0(7) . .
C34 C33 H33 126 . .
N32 C33 H33 126 . .
C33 C34 N35 106.7(7) . .
C33 C34 H34 126.7 . .
N35 C34 H34 126.7 . .
C31 N35 C34 110.2(7) . .
C31 N35 C1 122.9(7) . 7_565
C34 N35 C1 126.9(7) . 7_565
N32 C3 C22 109.8(7) . .
N32 C3 H3A 109.7 . .
C22 C3 H3A 109.7 . .
N32 C3 H3B 109.7 . .
C22 C3 H3B 109.7 . .
H3A C3 H3B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C11 2.048(8) 7_565
Au1 C11 2.048(8) .
Au1 C31 2.082(7) .
Au1 C31 2.082(7) 7_565
O10 C10 1.377(19) .
O10 H10 0.84 .
C10 H10A 0.98 .
C10 H10B 0.98 .
C10 H10C 0.98 .
C11 N15 1.330(10) .
C11 N12 1.352(10) .
N12 C13 1.379(10) .
N12 C1 1.426(11) .
C13 C14 1.349(12) .
C13 H13 0.95 .
C14 N15 1.384(10) .
C14 H14 0.95 .
N15 C2 1.474(10) .
C1 N35 1.448(11) 7_565
C1 H1A 0.99 .
C1 H1B 0.99 .
C21 C26 1.386(12) .
C21 C22 1.391(12) .
C21 C2 1.523(11) .
C22 C23 1.407(11) .
C22 C3 1.521(11) .
C23 C24 1.389(13) .
C23 H23 0.95 .
C24 C25 1.379(14) .
C24 H24 0.95 .
C25 C26 1.371(13) .
C25 H25 0.95 .
C26 H26 0.95 .
C2 H2A 0.99 .
C2 H2B 0.99 .
C31 N35 1.341(10) .
C31 N32 1.341(10) .
N32 C33 1.396(10) .
N32 C3 1.461(11) .
C33 C34 1.320(13) .
C33 H33 0.95 .
C34 N35 1.383(10) .
C34 H34 0.95 .
N35 C1 1.448(11) 7_565
C3 H3A 0.99 .
C3 H3B 0.99 .
O20 C20 1.400(16) .
O30 C30 1.432(15) .
O40 C40 1.38(2) .
