#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:07:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180026 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/20/7032091.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_7032091
loop_
_publ_author_name
'Turek, Jan'
'Panov, Illia'
'Svec, Petr'
'R°užičková, Zdeňka'
'R°užička, Aleš'
_publ_section_title
;
 Non-covalent interactions in coinage metal complexes of
 1,2,4-triazole-based N-heterocyclic carbenes.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15465
_journal_page_last               15474
_journal_paper_doi               10.1039/c4dt01994f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C21 H26 Au Cl N4, C7 H8'
_chemical_formula_sum            'C28 H34 Au Cl N4'
_chemical_formula_weight         659.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 118.093(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5680(4)
_cell_length_b                   11.8901(10)
_cell_length_c                   17.5700(10)
_cell_measurement_reflns_used    26420
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2684.8(3)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1100
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26335
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.602
_exptl_absorpt_correction_T_max  0.441
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         4.333
_refine_diff_density_min         -2.438
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0535P)²+7.6527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                5108
_reflns_number_total             6121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01994f2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7032090--7032096.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7032091
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
Au1 Au 0.105822(15) -0.029667(18) -0.009527(12) 0.02038(9) Uani 1 1 d .
Cl1 Cl 0.03898(10) -0.14163(13) -0.12981(9) 0.0271(3) Uani 1 1 d .
C1 C 0.1334(4) 0.2528(5) 0.0193(3) 0.0192(10) Uani 1 1 d .
C10 C 0.1669(4) 0.0672(5) 0.0940(3) 0.0200(10) Uani 1 1 d .
C25 C 0.4953(5) 0.3446(7) 0.4102(4) 0.0384(15) Uani 1 1 d .
H25 H 0.4381 0.3923 0.3894 0.046 Uiso 1 1 d R
N3 N 0.2303(3) 0.1344(4) 0.2308(3) 0.0221(9) Uani 1 1 d .
N1 N 0.3725(4) 0.2413(5) 0.0842(3) 0.0305(11) Uani 1 1 d .
N2 N 0.1692(3) 0.1818(4) 0.0944(3) 0.0179(9) Uani 1 1 d .
C22 C 0.6688(5) 0.2032(6) 0.4701(4) 0.0274(12) Uani 1 1 d .
C6 C 0.0434(4) 0.3159(5) -0.0041(4) 0.0252(12) Uani 1 1 d .
H6 H 0.0078 0.3113 0.0280 0.030 Uiso 1 1 d R
C2 C 0.1907(4) 0.2593(5) -0.0258(3) 0.0220(11) Uani 1 1 d .
C12 C 0.2171(4) 0.3369(5) 0.2065(3) 0.0193(10) Uani 1 1 d .
C15 C 0.2482(6) 0.5522(6) 0.2735(4) 0.0334(14) Uani 1 1 d .
H15 H 0.2595 0.6242 0.2970 0.040 Uiso 1 1 d R
N4 N 0.2059(4) 0.0407(4) 0.1778(3) 0.0207(9) Uani 1 1 d .
C7 C 0.2910(4) 0.1952(5) 0.0040(4) 0.0260(12) Uani 1 1 d .
H7A H 0.2798 0.1166 0.0120 0.031 Uiso 1 1 d R
H7B H 0.3132 0.1997 -0.0400 0.031 Uiso 1 1 d R
C11 C 0.2058(4) 0.2195(5) 0.1779(3) 0.0184(10) Uani 1 1 d .
C4 C 0.0624(5) 0.3914(6) -0.1219(4) 0.0328(14) Uani 1 1 d .
H4 H 0.0383 0.4372 -0.1704 0.039 Uiso 1 1 d R
C8 C 0.4204(6) 0.3406(6) 0.0678(6) 0.0445(17) Uani 1 1 d .
H8A H 0.4653 0.3771 0.1213 0.053 Uiso 1 1 d R
H8B H 0.3667 0.3918 0.0312 0.053 Uiso 1 1 d R
H8C H 0.4602 0.3178 0.0397 0.053 Uiso 1 1 d R
C27 C 0.6735(5) 0.3064(6) 0.5085(4) 0.0285(13) Uani 1 1 d .
H27 H 0.7354 0.3290 0.5554 0.034 Uiso 1 1 d R
C23 C 0.5733(5) 0.1708(6) 0.4013(4) 0.0325(13) Uani 1 1 d .
H23 H 0.5675 0.1018 0.3744 0.039 Uiso 1 1 d R
C17 C 0.2767(4) 0.4127(5) 0.1885(4) 0.0244(11) Uani 1 1 d .
H17 H 0.3064 0.3907 0.1542 0.029 Uiso 1 1 d R
C13 C 0.1716(5) 0.3693(5) 0.2571(4) 0.0264(12) Uani 1 1 d .
H13 H 0.1308 0.3191 0.2688 0.032 Uiso 1 1 d R
C3 C 0.1520(5) 0.3299(5) -0.0974(4) 0.0285(13) Uani 1 1 d .
H3 H 0.1879 0.3359 -0.1291 0.034 Uiso 1 1 d R
C24 C 0.4882(5) 0.2402(7) 0.3723(5) 0.0431(17) Uani 1 1 d .
H24 H 0.4250 0.2166 0.3274 0.052 Uiso 1 1 d R
C16 C 0.2920(5) 0.5212(5) 0.2216(4) 0.0308(13) Uani 1 1 d .
H16 H 0.3309 0.5728 0.2090 0.037 Uiso 1 1 d R
C26 C 0.5874(5) 0.3755(6) 0.4776(4) 0.0348(14) Uani 1 1 d .
H26 H 0.5929 0.4450 0.5037 0.042 Uiso 1 1 d R
C18 C 0.2229(5) -0.0736(5) 0.2185(4) 0.0275(12) Uani 1 1 d .
C14 C 0.1887(6) 0.4776(6) 0.2905(4) 0.0329(15) Uani 1 1 d .
H14 H 0.1590 0.5000 0.3249 0.039 Uiso 1 1 d R
C5 C 0.0082(5) 0.3863(6) -0.0754(4) 0.0312(13) Uani 1 1 d .
H5 H -0.0516 0.4291 -0.0920 0.037 Uiso 1 1 d R
C28 C 0.7636(5) 0.1299(7) 0.5008(5) 0.0399(16) Uani 1 1 d .
H28A H 0.8126 0.1497 0.5589 0.048 Uiso 1 1 d R
H28B H 0.7950 0.1404 0.4640 0.048 Uiso 1 1 d R
H28C H 0.7436 0.0526 0.4989 0.048 Uiso 1 1 d R
C21 C 0.2893(6) -0.0601(6) 0.3151(4) 0.0382(16) Uani 1 1 d .
H21A H 0.3525 -0.0216 0.3267 0.046 Uiso 1 1 d R
H21B H 0.3058 -0.1331 0.3416 0.046 Uiso 1 1 d R
H21C H 0.2522 -0.0175 0.3383 0.046 Uiso 1 1 d R
C9 C 0.4524(6) 0.1589(8) 0.1329(5) 0.0472(19) Uani 1 1 d .
H9A H 0.4204 0.0916 0.1394 0.057 Uiso 1 1 d R
H9B H 0.4983 0.1892 0.1887 0.057 Uiso 1 1 d R
H9C H 0.4914 0.1416 0.1030 0.057 Uiso 1 1 d R
C19 C 0.2831(8) -0.1448(7) 0.1850(5) 0.058(2) Uani 1 1 d .
H19A H 0.2406 -0.1578 0.1244 0.069 Uiso 1 1 d R
H19B H 0.3009 -0.2154 0.2150 0.069 Uiso 1 1 d R
H19C H 0.3456 -0.1063 0.1945 0.069 Uiso 1 1 d R
C20 C 0.1187(6) -0.1237(7) 0.1980(6) 0.052(2) Uani 1 1 d .
H20A H 0.0824 -0.0741 0.2179 0.063 Uiso 1 1 d R
H20B H 0.1289 -0.1952 0.2262 0.063 Uiso 1 1 d R
H20C H 0.0783 -0.1337 0.1367 0.063 Uiso 1 1 d 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 0.0000 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.064
0 1 -1 0.131
0 1 1 0.111
0 -1 -1 0.092
1 0 0 0.106
-1 0 0 0.088
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_3
C10 Au1 Cl1 178.48(15) .
C10 Au1 Au1 79.69(15) 3
Cl1 Au1 Au1 101.80(4) 3
C6 C1 C2 122.2(5) .
C6 C1 N2 118.0(5) .
C2 C1 N2 119.7(5) .
N4 C10 N2 103.4(4) .
N4 C10 Au1 130.3(4) .
N2 C10 Au1 125.9(4) .
C26 C25 C24 118.7(7) .
C26 C25 H25 120.8 .
C24 C25 H25 120.5 .
C11 N3 N4 104.3(4) .
C9 N1 C7 112.2(6) .
C9 N1 C8 109.6(6) .
C7 N1 C8 111.1(5) .
C10 N2 C11 109.1(4) .
C10 N2 C1 125.7(4) .
C11 N2 C1 125.2(5) .
C27 C22 C23 117.7(6) .
C27 C22 C28 120.9(6) .
C23 C22 C28 121.4(6) .
C5 C6 C1 119.1(5) .
C5 C6 H6 120.6 .
C1 C6 H6 120.3 .
C3 C2 C1 116.7(5) .
C3 C2 C7 122.2(5) .
C1 C2 C7 121.1(5) .
C17 C12 C13 120.2(5) .
C17 C12 C11 121.5(5) .
C13 C12 C11 118.2(5) .
C14 C15 C16 120.4(6) .
C14 C15 H15 119.8 .
C16 C15 H15 119.7 .
C10 N4 N3 112.9(5) .
C10 N4 C18 128.7(5) .
N3 N4 C18 118.3(5) .
N1 C7 C2 111.1(5) .
N1 C7 H7A 109.8 .
C2 C7 H7A 109.6 .
N1 C7 H7B 109.0 .
C2 C7 H7B 109.2 .
H7A C7 H7B 108.1 .
N3 C11 N2 110.2(5) .
N3 C11 C12 123.1(5) .
N2 C11 C12 126.8(5) .
C3 C4 C5 120.9(6) .
C3 C4 H4 119.5 .
C5 C4 H4 119.6 .
N1 C8 H8A 109.8 .
N1 C8 H8B 109.2 .
H8A C8 H8B 109.5 .
N1 C8 H8C 109.4 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C26 C27 C22 120.6(6) .
C26 C27 H27 119.9 .
C22 C27 H27 119.5 .
C24 C23 C22 120.7(6) .
C24 C23 H23 119.4 .
C22 C23 H23 119.9 .
C12 C17 C16 120.1(5) .
C12 C17 H17 119.8 .
C16 C17 H17 120.0 .
C14 C13 C12 118.9(6) .
C14 C13 H13 120.5 .
C12 C13 H13 120.6 .
C4 C3 C2 121.6(6) .
C4 C3 H3 119.3 .
C2 C3 H3 119.0 .
C23 C24 C25 120.6(6) .
C23 C24 H24 119.6 .
C25 C24 H24 119.8 .
C15 C16 C17 119.3(6) .
C15 C16 H16 120.2 .
C17 C16 H16 120.5 .
C25 C26 C27 121.6(7) .
C25 C26 H26 119.4 .
C27 C26 H26 119.0 .
N4 C18 C20 108.8(5) .
N4 C18 C21 108.2(5) .
C20 C18 C21 110.5(6) .
N4 C18 C19 108.3(5) .
C20 C18 C19 112.8(7) .
C21 C18 C19 108.2(6) .
C15 C14 C13 120.9(6) .
C15 C14 H14 119.5 .
C13 C14 H14 119.6 .
C4 C5 C6 119.4(6) .
C4 C5 H5 120.3 .
C6 C5 H5 120.3 .
C22 C28 H28A 109.7 .
C22 C28 H28B 109.4 .
H28A C28 H28B 109.5 .
C22 C28 H28C 109.3 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C18 C21 H21A 109.3 .
C18 C21 H21B 109.2 .
H21A C21 H21B 109.5 .
C18 C21 H21C 109.9 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
N1 C9 H9A 109.5 .
N1 C9 H9B 109.2 .
H9A C9 H9B 109.5 .
N1 C9 H9C 109.8 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C18 C19 H19A 109.3 .
C18 C19 H19B 109.2 .
H19A C19 H19B 109.5 .
C18 C19 H19C 109.9 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C18 C20 H20A 109.6 .
C18 C20 H20B 109.4 .
H20A C20 H20B 109.5 .
C18 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C10 1.976(5) .
Au1 Cl1 2.2910(14) .
Au1 Au1 3.3299(4) 3
C1 C6 1.394(8) .
C1 C2 1.397(8) .
C1 N2 1.443(7) .
C10 N4 1.342(7) .
C10 N2 1.363(7) .
C25 C26 1.357(10) .
C25 C24 1.389(11) .
C25 H25 0.9300 .
N3 C11 1.305(7) .
N3 N4 1.386(7) .
N1 C9 1.452(10) .
N1 C7 1.456(8) .
N1 C8 1.467(10) .
N2 C11 1.378(6) .
C22 C27 1.385(9) .
C22 C23 1.401(8) .
C22 C28 1.501(9) .
C6 C5 1.389(8) .
C6 H6 0.9300 .
C2 C3 1.392(8) .
C2 C7 1.507(8) .
C12 C17 1.387(8) .
C12 C13 1.391(8) .
C12 C11 1.467(8) .
C15 C14 1.369(10) .
C15 C16 1.386(9) .
C15 H15 0.9299 .
N4 C18 1.501(7) .
C7 H7A 0.9699 .
C7 H7B 0.9699 .
C4 C3 1.376(9) .
C4 C5 1.379(9) .
C4 H4 0.9301 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9601 .
C27 C26 1.380(9) .
C27 H27 0.9300 .
C23 C24 1.372(10) .
C23 H23 0.9301 .
C17 C16 1.390(8) .
C17 H17 0.9299 .
C13 C14 1.388(9) .
C13 H13 0.9300 .
C3 H3 0.9300 .
C24 H24 0.9301 .
C16 H16 0.9301 .
C26 H26 0.9300 .
C18 C20 1.508(10) .
C18 C21 1.515(8) .
C18 C19 1.523(9) .
C14 H14 0.9299 .
C5 H5 0.9300 .
C28 H28A 0.9599 .
C28 H28B 0.9599 .
C28 H28C 0.9601 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9601 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
