#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:07:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180026 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/20/7032093.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_7032093
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 I N4, 0.5(C6 H6)'
_chemical_formula_sum            'C24 H29 Au I N4'
_chemical_formula_weight         697.38
_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                 119.557(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5419(10)
_cell_length_b                   14.5710(5)
_cell_length_c                   14.1930(8)
_cell_measurement_reflns_used    20611
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2436.1(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20514
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.324
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_T_min  0.209
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         6.428
_refine_diff_density_min         -2.278
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0435
_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)+(0.0425P)²+32.6153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                4762
_reflns_number_total             5559
_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               7032093
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 0.45375(2) 0.581294(19) 0.55584(2) 0.01983(9) Uani 1 1 d .
I1 I 0.63590(4) 0.66156(4) 0.69449(4) 0.02936(13) Uani 1 1 d .
C2 C 0.2429(6) 0.7289(5) 0.3313(5) 0.0196(14) Uani 1 1 d .
C10 C 0.3008(6) 0.5268(4) 0.4523(5) 0.0160(13) Uani 1 1 d .
C14 C -0.1842(6) 0.5337(6) 0.1179(6) 0.0272(16) Uani 1 1 d .
H14 H -0.2518 0.5216 0.1176 0.033 Uiso 1 1 d R
C7 C 0.1983(6) 0.7475(5) 0.4083(6) 0.0215(14) Uani 1 1 d .
H7A H 0.2484 0.7189 0.4774 0.026 Uiso 1 1 d R
H7B H 0.1985 0.8131 0.4201 0.026 Uiso 1 1 d R
C6 C 0.3042(6) 0.6197(5) 0.2408(6) 0.0222(14) Uani 1 1 d .
H6 H 0.3131 0.5593 0.2251 0.027 Uiso 1 1 d R
C19 C 0.2297(8) 0.4414(6) 0.6300(6) 0.0309(17) Uani 1 1 d .
H19A H 0.1493 0.4514 0.5876 0.037 Uiso 1 1 d R
H19B H 0.2674 0.4991 0.6572 0.037 Uiso 1 1 d R
H19C H 0.2453 0.4016 0.6896 0.037 Uiso 1 1 d R
N3 N 0.1318(5) 0.4557(4) 0.3808(4) 0.0175(11) Uani 1 1 d .
C9 C 0.0003(8) 0.7663(6) 0.2788(8) 0.039(2) Uani 1 1 d .
H9A H -0.0032 0.8272 0.3030 0.047 Uiso 1 1 d R
H9B H -0.0723 0.7372 0.2512 0.047 Uiso 1 1 d R
H9C H 0.0202 0.7696 0.2227 0.047 Uiso 1 1 d R
C1 C 0.2586(6) 0.6391(5) 0.3071(5) 0.0167(13) Uani 1 1 d .
C12 C 0.0200(6) 0.5377(4) 0.2119(5) 0.0163(13) Uani 1 1 d .
N1 N 0.0845(5) 0.7115(4) 0.3679(5) 0.0221(12) Uani 1 1 d .
C11 C 0.1257(6) 0.5186(4) 0.3125(5) 0.0164(13) Uani 1 1 d .
C20 C 0.3994(6) 0.3824(6) 0.6231(6) 0.0293(17) Uani 1 1 d .
H20A H 0.4164 0.3334 0.6740 0.035 Uiso 1 1 d R
H20B H 0.4362 0.4376 0.6612 0.035 Uiso 1 1 d R
H20C H 0.4261 0.3666 0.5739 0.035 Uiso 1 1 d R
N2 N 0.2285(5) 0.5636(4) 0.3536(4) 0.0138(10) Uani 1 1 d .
C17 C 0.0164(6) 0.5691(5) 0.1176(5) 0.0211(14) Uani 1 1 d .
H17 H 0.0835 0.5807 0.1169 0.025 Uiso 1 1 d R
C13 C -0.0817(6) 0.5199(5) 0.2106(6) 0.0237(15) Uani 1 1 d .
H13 H -0.0800 0.4985 0.2731 0.028 Uiso 1 1 d R
C15 C -0.1875(6) 0.5652(5) 0.0244(6) 0.0262(16) Uani 1 1 d .
H15 H -0.2569 0.5745 -0.0380 0.031 Uiso 1 1 d R
C4 C 0.3211(7) 0.7802(6) 0.2213(6) 0.0283(17) Uani 1 1 d .
H4 H 0.3435 0.8288 0.1936 0.034 Uiso 1 1 d R
N4 N 0.2419(5) 0.4618(4) 0.4662(4) 0.0165(11) Uani 1 1 d .
C21 C 0.2132(7) 0.3071(5) 0.5132(6) 0.0287(17) Uani 1 1 d .
H21A H 0.1337 0.3172 0.4652 0.034 Uiso 1 1 d R
H21B H 0.2229 0.2669 0.5707 0.034 Uiso 1 1 d R
H21C H 0.2462 0.2795 0.4737 0.034 Uiso 1 1 d R
C18 C 0.2716(6) 0.3973(5) 0.5594(5) 0.0172(13) Uani 1 1 d .
C3 C 0.2756(7) 0.7993(5) 0.2863(6) 0.0264(16) Uani 1 1 d .
H3 H 0.2662 0.8600 0.3005 0.032 Uiso 1 1 d R
C16 C -0.0880(7) 0.5832(6) 0.0246(6) 0.0273(16) Uani 1 1 d .
H16 H -0.0909 0.6044 -0.0385 0.033 Uiso 1 1 d R
C5 C 0.3354(6) 0.6920(6) 0.1977(6) 0.0242(15) Uani 1 1 d .
H5 H 0.3654 0.6806 0.1523 0.029 Uiso 1 1 d R
C8 C 0.0584(8) 0.7056(8) 0.4555(8) 0.043(2) Uani 1 1 d .
H8A H 0.0776 0.7620 0.4957 0.051 Uiso 1 1 d R
H8B H 0.1023 0.6564 0.5024 0.051 Uiso 1 1 d R
H8C H -0.0209 0.6931 0.4267 0.051 Uiso 1 1 d R
C24 C 0.5124(8) -0.0701(8) 0.5690(9) 0.051(3) Uani 1 1 d .
H24 H 0.5208 -0.1170 0.6168 0.062 Uiso 1 1 d R
C22 C 0.4825(8) 0.0877(8) 0.5212(9) 0.053(3) Uani 1 1 d .
H22 H 0.4686 0.1476 0.5341 0.064 Uiso 1 1 d R
C23 C 0.4937(8) 0.0173(10) 0.5918(8) 0.054(3) Uani 1 1 d .
H23 H 0.4911 0.0309 0.6546 0.065 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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.023
0 1 -1 0.115
0 -1 -1 0.086
0 1 1 0.121
-1 0 1 0.017
1 0 -1 0.055
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
C10 Au1 I1 173.69(19) .
C3 C2 C1 117.1(7) .
C3 C2 C7 122.0(7) .
C1 C2 C7 120.7(6) .
N4 C10 N2 104.9(6) .
N4 C10 Au1 130.9(5) .
N2 C10 Au1 123.5(5) .
C13 C14 C15 120.4(7) .
C13 C14 H14 120.1 .
C15 C14 H14 119.5 .
N1 C7 C2 112.0(6) .
N1 C7 H7A 108.6 .
C2 C7 H7A 109.0 .
N1 C7 H7B 109.6 .
C2 C7 H7B 109.6 .
H7A C7 H7B 108.0 .
C1 C6 C5 118.7(7) .
C1 C6 H6 120.6 .
C5 C6 H6 120.6 .
C18 C19 H19A 109.2 .
C18 C19 H19B 109.7 .
H19A C19 H19B 109.5 .
C18 C19 H19C 109.6 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C11 N3 N4 104.6(5) .
N1 C9 H9A 110.6 .
N1 C9 H9B 108.6 .
H9A C9 H9B 109.5 .
N1 C9 H9C 109.2 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C6 C1 C2 122.1(6) .
C6 C1 N2 118.5(6) .
C2 C1 N2 119.4(6) .
C17 C12 C13 118.9(6) .
C17 C12 C11 123.6(6) .
C13 C12 C11 117.4(6) .
C7 N1 C8 110.1(6) .
C7 N1 C9 111.6(6) .
C8 N1 C9 111.1(7) .
N3 C11 N2 109.8(6) .
N3 C11 C12 122.1(6) .
N2 C11 C12 128.1(6) .
C18 C20 H20A 109.5 .
C18 C20 H20B 109.7 .
H20A C20 H20B 109.5 .
C18 C20 H20C 109.2 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C10 N2 C11 108.0(5) .
C10 N2 C1 123.4(5) .
C11 N2 C1 128.6(5) .
C12 C17 C16 119.8(7) .
C12 C17 H17 119.9 .
C16 C17 H17 120.3 .
C14 C13 C12 120.6(7) .
C14 C13 H13 120.0 .
C12 C13 H13 119.5 .
C16 C15 C14 119.6(7) .
C16 C15 H15 120.3 .
C14 C15 H15 120.0 .
C5 C4 C3 121.5(7) .
C5 C4 H4 119.8 .
C3 C4 H4 118.7 .
C10 N4 N3 112.6(5) .
C10 N4 C18 131.5(6) .
N3 N4 C18 115.8(5) .
C18 C21 H21A 109.7 .
C18 C21 H21B 109.9 .
H21A C21 H21B 109.5 .
C18 C21 H21C 108.8 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
N4 C18 C21 107.9(5) .
N4 C18 C19 106.9(6) .
C21 C18 C19 111.7(6) .
N4 C18 C20 110.1(6) .
C21 C18 C20 109.4(7) .
C19 C18 C20 110.8(6) .
C4 C3 C2 120.8(7) .
C4 C3 H3 119.7 .
C2 C3 H3 119.6 .
C15 C16 C17 120.7(7) .
C15 C16 H16 119.2 .
C17 C16 H16 120.1 .
C4 C5 C6 119.8(7) .
C4 C5 H5 120.1 .
C6 C5 H5 120.1 .
N1 C8 H8A 110.5 .
N1 C8 H8B 108.0 .
H8A C8 H8B 109.5 .
N1 C8 H8C 109.9 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C22 C24 C23 120.5(10) 3_656
C22 C24 H24 120.7 3_656
C23 C24 H24 118.8 .
C24 C22 C23 120.5(11) 3_656
C24 C22 H22 118.6 3_656
C23 C22 H22 120.9 .
C24 C23 C22 119.0(10) .
C24 C23 H23 121.5 .
C22 C23 H23 119.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C10 2.020(7) .
Au1 I1 2.5565(6) .
C2 C3 1.391(10) .
C2 C1 1.396(10) .
C2 C7 1.510(10) .
C10 N4 1.314(9) .
C10 N2 1.363(8) .
C14 C13 1.378(10) .
C14 C15 1.384(11) .
C14 H14 0.9301 .
C7 N1 1.452(9) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C6 C1 1.384(10) .
C6 C5 1.385(11) .
C6 H6 0.9300 .
C19 C18 1.517(11) .
C19 H19A 0.9601 .
C19 H19B 0.9599 .
C19 H19C 0.9599 .
N3 C11 1.305(9) .
N3 N4 1.385(8) .
C9 N1 1.454(10) .
C9 H9A 0.9601 .
C9 H9B 0.9599 .
C9 H9C 0.9600 .
C1 N2 1.441(8) .
C12 C17 1.391(9) .
C12 C13 1.393(10) .
C12 C11 1.466(9) .
N1 C8 1.453(10) .
C11 N2 1.382(8) .
C20 C18 1.522(10) .
C20 H20A 0.9601 .
C20 H20B 0.9600 .
C20 H20C 0.9599 .
C17 C16 1.393(10) .
C17 H17 0.9299 .
C13 H13 0.9299 .
C15 C16 1.370(12) .
C15 H15 0.9299 .
C4 C5 1.366(12) .
C4 C3 1.368(12) .
C4 H4 0.9300 .
N4 C18 1.505(8) .
C21 C18 1.508(10) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C3 H3 0.9300 .
C16 H16 0.9300 .
C5 H5 0.9299 .
C8 H8A 0.9600 .
C8 H8B 0.9599 .
C8 H8C 0.9599 .
C24 C22 1.340(17) 3_656
C24 C23 1.368(18) .
C24 H24 0.9303 .
C22 C24 1.340(17) 3_656
C22 C23 1.388(17) .
C22 H22 0.9300 .
C23 H23 0.9300 .
