#------------------------------------------------------------------------------
#$Date: 2015-07-08 23:28:59 +0300 (Wed, 08 Jul 2015) $
#$Revision: 141334 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/33/4343352.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_4343352
loop_
_publ_author_name
'Kobialka, Stefanie'
'Müller-Tautges, Christina'
'Schmidt, Melanie T. S.'
'Schnakenburg, Gregor'
'Hollóczki, Oldamur'
'Kirchner, Barbara'
'Engeser, Marianne'
_publ_section_title
;
 Stretch Out or Fold Back? Conformations of Dinuclear Gold(I)
 N-Heterocyclic Carbene Macrocycles.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6100
_journal_page_last               6111
_journal_paper_doi               10.1021/ic502751s
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C28 H44 Au2 N8, 2(C H4 O), 2(Br)'
_chemical_formula_sum            'C30 H52 Au2 Br2 N8 O2'
_chemical_formula_weight         1110.55
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.973(3)
_cell_angle_beta                 114.100(2)
_cell_angle_gamma                111.925(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5196(5)
_cell_length_b                   10.6053(4)
_cell_length_c                   11.2021(6)
_cell_measurement_reflns_used    2932
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      1.00
_cell_volume                     912.70(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9908
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    10.255
_exptl_absorpt_correction_T_max  0.12831
_exptl_absorpt_correction_T_min  0.04964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.214
_refine_diff_density_min         -1.790
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0272P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                3789
_reflns_number_total             4220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502751s_si_002.cif
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' 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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343349--4343359.cif.
;
_cod_original_cell_volume        912.70(8)
_cod_database_code               4343352
_shelx_f_squared_multiplier      1.000
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
C2 C 0.7407(5) 0.8246(4) 0.4218(4) 0.0213(9) Uani 1 1 d .
C4 C 0.6574(6) 0.6189(5) 0.2705(5) 0.0263(10) Uani 1 1 d .
H4A H 0.6522 0.5319 0.2324 0.032 Uiso 1 1 calc R
C5 C 0.5593(6) 0.6801(5) 0.2057(5) 0.0261(10) Uani 1 1 d .
H5A H 0.4703 0.6432 0.1128 0.031 Uiso 1 1 calc R
C6 C 0.5282(6) 0.8985(4) 0.2692(4) 0.0235(9) Uani 1 1 d .
H6A H 0.4779 0.8888 0.1700 0.028 Uiso 1 1 calc R
H6B H 0.6168 0.9988 0.3201 0.028 Uiso 1 1 calc R
C7 C 0.3865(5) 0.8636(4) 0.3088(4) 0.0234(9) Uani 1 1 d .
H7A H 0.3334 0.9280 0.2842 0.028 Uiso 1 1 calc R
H7B H 0.4398 0.8836 0.4097 0.028 Uiso 1 1 calc R
C8 C 0.8954(6) 0.6812(5) 0.5121(5) 0.0304(11) Uani 1 1 d .
H8A H 1.0088 0.7676 0.5575 0.036 Uiso 1 1 calc R
H8B H 0.9090 0.6030 0.4694 0.036 Uiso 1 1 calc R
C9 C 0.8442(7) 0.6413(5) 0.6178(5) 0.0376(13) Uani 1 1 d .
H9A H 0.7333 0.5544 0.5737 0.056 Uiso 1 1 calc R
H9B H 0.8328 0.7191 0.6616 0.056 Uiso 1 1 calc R
H9C H 0.9331 0.6242 0.6872 0.056 Uiso 1 1 calc R
C11 C -0.0307(5) 0.8552(4) 0.2221(4) 0.0203(9) Uani 1 1 d .
C13 C -0.1534(6) 0.6543(5) 0.0498(4) 0.0246(9) Uani 1 1 d .
H13A H -0.1763 0.5644 0.0000 0.029 Uiso 1 1 calc R
C14 C -0.2390(6) 0.7303(4) 0.0036(4) 0.0247(10) Uani 1 1 d .
H14A H -0.3339 0.7041 -0.0850 0.030 Uiso 1 1 calc R
C15 C 0.0939(6) 0.6820(5) 0.2695(5) 0.0255(10) Uani 1 1 d .
H15A H 0.0295 0.5783 0.2529 0.031 Uiso 1 1 calc R
H15B H 0.1401 0.7307 0.3673 0.031 Uiso 1 1 calc R
C16 C 0.2440(5) 0.7099(4) 0.2413(4) 0.0229(9) Uani 1 1 d .
H16A H 0.1995 0.6861 0.1409 0.027 Uiso 1 1 calc R
H16B H 0.2944 0.6458 0.2745 0.027 Uiso 1 1 calc R
C17 C -0.2139(6) 0.9680(5) 0.0998(5) 0.0242(9) Uani 1 1 d .
H17A H -0.1749 1.0247 0.1932 0.029 Uiso 1 1 calc R
H17B H -0.3417 0.9256 0.0479 0.029 Uiso 1 1 calc R
C18 C -0.1379(7) 1.0648(5) 0.0299(6) 0.0365(12) Uani 1 1 d .
H18A H -0.1839 1.0107 -0.0652 0.055 Uiso 1 1 calc R
H18B H -0.0116 1.1036 0.0785 0.055 Uiso 1 1 calc R
H18C H -0.1686 1.1433 0.0309 0.055 Uiso 1 1 calc R
O O 0.3367(6) 0.7261(5) 0.5878(4) 0.0558(11) Uani 1 1 d .
H0 H 0.3223 0.7332 0.6568 0.084 Uiso 1 1 calc R
C20 C 0.4978(7) 0.7257(6) 0.6249(6) 0.0431(13) Uani 1 1 d .
H20A H 0.5152 0.7182 0.5445 0.065 Uiso 1 1 calc R
H20B H 0.4982 0.6441 0.6586 0.065 Uiso 1 1 calc R
H20C H 0.5914 0.8143 0.6972 0.065 Uiso 1 1 calc R
Au Au 0.880683(19) 0.988647(15) 0.596702(15) 0.02026(7) Uani 1 1 d .
Br Br 1.30294(6) 0.69806(5) 0.85929(5) 0.03040(12) Uani 1 1 d .
N1 N 0.6114(4) 0.8055(4) 0.2985(4) 0.0212(8) Uani 1 1 d .
N3 N 0.7675(5) 0.7087(4) 0.4043(4) 0.0232(8) Uani 1 1 d .
N10 N -0.1625(4) 0.8530(4) 0.1093(4) 0.0217(8) Uani 1 1 d .
N12 N -0.0264(4) 0.7319(4) 0.1833(3) 0.0212(8) Uani 1 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 0.0033 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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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_3
N1 C2 N3 105.0(3) .
N1 C2 Au 130.5(3) .
N3 C2 Au 124.5(3) .
C5 C4 N3 106.0(4) .
C5 C4 H4A 127.0 .
N3 C4 H4A 127.0 .
C4 C5 N1 107.7(4) .
C4 C5 H5A 126.2 .
N1 C5 H5A 126.2 .
N1 C6 C7 112.5(4) .
N1 C6 H6A 109.1 .
C7 C6 H6A 109.1 .
N1 C6 H6B 109.1 .
C7 C6 H6B 109.1 .
H6A C6 H6B 107.8 .
C6 C7 C16 114.6(4) .
C6 C7 H7A 108.6 .
C16 C7 H7A 108.6 .
C6 C7 H7B 108.6 .
C16 C7 H7B 108.6 .
H7A C7 H7B 107.6 .
N3 C8 C9 112.4(4) .
N3 C8 H8A 109.1 .
C9 C8 H8A 109.1 .
N3 C8 H8B 109.1 .
C9 C8 H8B 109.1 .
H8A C8 H8B 107.8 .
C8 C9 H9A 109.5 .
C8 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C8 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
N12 C11 N10 104.4(3) .
N12 C11 Au 129.7(3) 2_676
N10 C11 Au 125.9(3) 2_676
C14 C13 N12 106.8(4) .
C14 C13 H13A 126.6 .
N12 C13 H13A 126.6 .
C13 C14 N10 106.9(4) .
C13 C14 H14A 126.6 .
N10 C14 H14A 126.6 .
N12 C15 C16 112.8(4) .
N12 C15 H15A 109.0 .
C16 C15 H15A 109.0 .
N12 C15 H15B 109.0 .
C16 C15 H15B 109.0 .
H15A C15 H15B 107.8 .
C15 C16 C7 113.6(4) .
C15 C16 H16A 108.9 .
C7 C16 H16A 108.9 .
C15 C16 H16B 108.9 .
C7 C16 H16B 108.9 .
H16A C16 H16B 107.7 .
N10 C17 C18 111.9(4) .
N10 C17 H17A 109.2 .
C18 C17 H17A 109.2 .
N10 C17 H17B 109.2 .
C18 C17 H17B 109.2 .
H17A C17 H17B 107.9 .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C20 O H0 109.5 .
O C20 H20A 109.5 .
O C20 H20B 109.5 .
H20A C20 H20B 109.5 .
O C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C2 Au C11 175.72(14) 2_676
C2 N1 C5 110.5(3) .
C2 N1 C6 125.2(3) .
C5 N1 C6 124.1(3) .
C2 N3 C4 110.8(3) .
C2 N3 C8 124.8(4) .
C4 N3 C8 124.3(4) .
C11 N10 C14 110.9(3) .
C11 N10 C17 124.7(3) .
C14 N10 C17 124.4(3) .
C11 N12 C13 110.9(3) .
C11 N12 C15 126.2(3) .
C13 N12 C15 122.9(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 N1 1.353(5) .
C2 N3 1.356(5) .
C2 Au 2.017(4) .
C4 C5 1.348(6) .
C4 N3 1.388(6) .
C4 H4A 0.9500 .
C5 N1 1.376(5) .
C5 H5A 0.9500 .
C6 N1 1.465(5) .
C6 C7 1.517(7) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C16 1.525(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 N3 1.471(5) .
C8 C9 1.497(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C11 N12 1.355(5) .
C11 N10 1.360(5) .
C11 Au 2.017(4) 2_676
C13 C14 1.346(6) .
C13 N12 1.378(5) .
C13 H13A 0.9500 .
C14 N10 1.376(5) .
C14 H14A 0.9500 .
C15 N12 1.476(5) .
C15 C16 1.517(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 N10 1.472(5) .
C17 C18 1.506(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
O C20 1.418(7) .
O H0 0.8400 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
Au C11 2.017(4) 2_676
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O H0 Br 0.84 2.40 3.218(4) 163.4 1_455
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
_geom_torsion_site_symmetry_4
N3 C4 C5 N1 0.8(5) . .
N1 C6 C7 C16 -56.8(5) . .
N12 C13 C14 N10 0.2(5) . .
N12 C15 C16 C7 78.9(5) . .
C6 C7 C16 C15 -173.4(4) . .
N1 C2 Au C11 -178(2) . 2_676
N3 C2 Au C11 -2(3) . 2_676
N3 C2 N1 C5 -0.2(5) . .
Au C2 N1 C5 176.7(3) . .
N3 C2 N1 C6 175.3(4) . .
Au C2 N1 C6 -7.8(7) . .
C4 C5 N1 C2 -0.4(6) . .
C4 C5 N1 C6 -176.0(4) . .
C7 C6 N1 C2 -83.1(5) . .
C7 C6 N1 C5 91.9(5) . .
N1 C2 N3 C4 0.8(5) . .
Au C2 N3 C4 -176.4(3) . .
N1 C2 N3 C8 -179.1(4) . .
Au C2 N3 C8 3.8(6) . .
C5 C4 N3 C2 -1.0(5) . .
C5 C4 N3 C8 178.8(4) . .
C9 C8 N3 C2 71.7(6) . .
C9 C8 N3 C4 -108.1(5) . .
N12 C11 N10 C14 0.6(5) . .
Au C11 N10 C14 -179.4(3) 2_676 .
N12 C11 N10 C17 -177.9(4) . .
Au C11 N10 C17 2.0(6) 2_676 .
C13 C14 N10 C11 -0.5(6) . .
C13 C14 N10 C17 178.0(4) . .
C18 C17 N10 C11 98.0(5) . .
C18 C17 N10 C14 -80.3(6) . .
N10 C11 N12 C13 -0.5(5) . .
Au C11 N12 C13 179.6(3) 2_676 .
N10 C11 N12 C15 -179.6(4) . .
Au C11 N12 C15 0.5(7) 2_676 .
C14 C13 N12 C11 0.2(5) . .
C14 C13 N12 C15 179.3(4) . .
C16 C15 N12 C11 -99.8(5) . .
C16 C15 N12 C13 81.2(5) . .
