#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:11:17 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179680 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/02/7000279.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_7000279
loop_
_publ_author_name
'Jean-Baptiste dit Dominique, François'
'Gornitzka, Heinz'
'Sournia-Saquet, Alix'
'Hemmert, Catherine'
_publ_section_title
;
 Dinuclear gold(i) and gold(iii) complexes of bridging functionalized
 bis(N-heterocyclic carbene) ligands: synthesis, structural,
 spectroscopic and electrochemical characterizations
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              340
_journal_page_last               352
_journal_paper_doi               10.1039/b809943j
_journal_year                    2009
_chemical_formula_sum            'C30 H48 Au2 Br2 N8 O4'
_chemical_formula_weight         1138.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   18.5387(3)
_cell_length_b                   18.5387(3)
_cell_length_c                   30.0782(6)
_cell_measurement_reflns_used    5702
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.90
_cell_measurement_theta_min      2.63
_cell_volume                     8952.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            23037
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         5.12
_exptl_absorpt_coefficient_mu    9.416
_exptl_absorpt_correction_T_max  0.6503
_exptl_absorpt_correction_T_min  0.2546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.738
_refine_diff_density_min         -2.707
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0478
_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)+(0.0350P)²+246.9595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                3050
_reflns_number_total             3378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809943j.txt
_cod_data_source_block           12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      R32
_cod_database_code               7000279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au -0.10880(3) 0.76030(3) -0.006351(15) 0.03522(15) Uani 1 1 d . . .
N1 N -0.2233(7) 0.7185(8) 0.0728(4) 0.046(3) Uani 1 1 d . . .
N2 N -0.1030(7) 0.8199(7) 0.0902(3) 0.036(2) Uani 1 1 d . . .
N3 N 0.0351(7) 0.8432(6) 0.1005(3) 0.035(3) Uani 1 1 d . . .
N4 N 0.1181(7) 0.7957(7) 0.0953(3) 0.037(3) Uani 1 1 d . . .
O1 O -0.3425(7) 0.5582(7) 0.1138(3) 0.065(3) Uani 1 1 d . . .
H1 H -0.3566 0.5109 0.1242 0.097 Uiso 1 1 calc R . .
O2 O 0.1260(9) 0.6448(8) 0.1154(4) 0.077(4) Uani 1 1 d . . .
H2 H 0.0797 0.6007 0.1143 0.115 Uiso 1 1 calc R . .
C1 C -0.1459(8) 0.7664(8) 0.0570(5) 0.040(4) Uani 1 1 d . . .
C2 C -0.2247(10) 0.7470(11) 0.1171(5) 0.050(4) Uani 1 1 d . . .
H2A H -0.2719 0.7239 0.1361 0.060 Uiso 1 1 calc R . .
C3 C -0.1519(10) 0.8088(9) 0.1273(4) 0.044(3) Uani 1 1 d . . .
H3 H -0.1356 0.8396 0.1543 0.052 Uiso 1 1 calc R . .
C4 C -0.2906(9) 0.6491(11) 0.0517(5) 0.058(4) Uani 1 1 d . . .
H4A H -0.2780 0.6511 0.0196 0.069 Uiso 1 1 calc R . .
H4B H -0.3410 0.6543 0.0547 0.069 Uiso 1 1 calc R . .
C5 C -0.3101(11) 0.5650(12) 0.0697(5) 0.064(5) Uani 1 1 d . . .
C6 C -0.3750(12) 0.4986(11) 0.0384(7) 0.092(7) Uani 1 1 d . . .
H6A H -0.3952 0.4432 0.0513 0.138 Uiso 1 1 calc R . .
H6B H -0.3493 0.5017 0.0094 0.138 Uiso 1 1 calc R . .
H6C H -0.4218 0.5085 0.0345 0.138 Uiso 1 1 calc R . .
C7 C -0.2299(12) 0.5594(10) 0.0736(6) 0.075(5) Uani 1 1 d . . .
H7A H -0.1895 0.6048 0.0925 0.112 Uiso 1 1 calc R . .
H7B H -0.2059 0.5641 0.0440 0.112 Uiso 1 1 calc R . .
H7C H -0.2433 0.5058 0.0868 0.112 Uiso 1 1 calc R . .
C8 C -0.0151(9) 0.8805(9) 0.0889(5) 0.046(4) Uani 1 1 d . . .
H8A H -0.0031 0.9262 0.1099 0.055 Uiso 1 1 calc R . .
H8B H 0.0001 0.9045 0.0586 0.055 Uiso 1 1 calc R . .
C9 C 0.0828(8) 0.8321(7) 0.0707(4) 0.033(3) Uani 1 1 d . . .
C10 C 0.0394(9) 0.8144(9) 0.1407(4) 0.045(4) Uani 1 1 d . . .
H10 H 0.0105 0.8156 0.1665 0.054 Uiso 1 1 calc R . .
C11 C 0.0899(9) 0.7845(9) 0.1387(5) 0.047(4) Uani 1 1 d . . .
H11 H 0.1042 0.7599 0.1622 0.056 Uiso 1 1 calc R . .
C12 C 0.1797(9) 0.7747(9) 0.0783(5) 0.054(4) Uani 1 1 d . . .
H12A H 0.2278 0.7973 0.0989 0.065 Uiso 1 1 calc R . .
H12B H 0.2001 0.8018 0.0491 0.065 Uiso 1 1 calc R . .
C13 C 0.1456(9) 0.6828(10) 0.0733(5) 0.047(4) Uani 1 1 d . . .
C14 C 0.2141(13) 0.6665(14) 0.0532(7) 0.086(7) Uani 1 1 d . . .
H14A H 0.2680 0.7045 0.0670 0.128 Uiso 1 1 calc R . .
H14B H 0.2178 0.6761 0.0211 0.128 Uiso 1 1 calc R . .
H14C H 0.1996 0.6088 0.0592 0.128 Uiso 1 1 calc R . .
C15 C 0.0687(12) 0.6444(13) 0.0451(7) 0.082(6) Uani 1 1 d . . .
H15A H 0.0566 0.5891 0.0352 0.123 Uiso 1 1 calc R . .
H15B H 0.0775 0.6798 0.0191 0.123 Uiso 1 1 calc R . .
H15C H 0.0216 0.6393 0.0625 0.123 Uiso 1 1 calc R . .
Br1 Br 0.9091(3) 0.3751(3) 0.8665(2) 0.1150(19) Uani 0.50 1 d P . .
Br2 Br 0.3333 0.6667 0.85963(8) 0.0574(7) Uani 1 3 d S . .
Br3 Br 0.0000 0.0000 0.0000 0.0898(15) Uani 1 6 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'
O O 0.0106 0.0060 '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'
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
_geom_angle_publ_flag
C9 Au1 C1 175.0(5) 6 . ?
C1 N1 C4 127.4(12) . . ?
C1 N1 C2 107.1(12) . . ?
C4 N1 C2 125.4(12) . . ?
C1 N2 C3 112.7(12) . . ?
C1 N2 C8 124.9(11) . . ?
C3 N2 C8 122.4(12) . . ?
C10 N3 C9 111.4(11) . . ?
C10 N3 C8 126.1(11) . . ?
C9 N3 C8 122.6(11) . . ?
C9 N4 C11 110.3(11) . . ?
C9 N4 C12 124.7(12) . . ?
C11 N4 C12 125.0(12) . . ?
N1 C1 N2 105.5(12) . . ?
N1 C1 Au1 124.8(11) . . ?
N2 C1 Au1 129.6(9) . . ?
C3 C2 N1 110.0(12) . . ?
C2 C3 N2 104.8(12) . . ?
N1 C4 C5 115.0(13) . . ?
O1 C5 C4 107.1(15) . . ?
O1 C5 C6 111.7(14) . . ?
C4 C5 C6 107.1(14) . . ?
O1 C5 C7 107.3(12) . . ?
C4 C5 C7 110.8(13) . . ?
C6 C5 C7 112.7(18) . . ?
N2 C8 N3 111.5(11) . . ?
N3 C9 N4 103.2(11) . . ?
N3 C9 Au1 130.3(9) . 6 ?
N4 C9 Au1 126.3(9) . 6 ?
C11 C10 N3 109.1(13) . . ?
C10 C11 N4 106.1(13) . . ?
N4 C12 C13 113.2(12) . . ?
O2 C13 C15 109.1(15) . . ?
O2 C13 C12 109.5(12) . . ?
C15 C13 C12 110.9(14) . . ?
O2 C13 C14 106.3(14) . . ?
C15 C13 C14 111.3(14) . . ?
C12 C13 C14 109.6(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C9 2.030(13) 6 ?
Au1 C1 2.048(14) . ?
N1 C1 1.342(16) . ?
N1 C4 1.42(2) . ?
N1 C2 1.439(18) . ?
N2 C1 1.349(17) . ?
N2 C3 1.387(15) . ?
N2 C8 1.446(17) . ?
N3 C10 1.338(16) . ?
N3 C9 1.346(16) . ?
N3 C8 1.451(17) . ?
N4 C9 1.367(16) . ?
N4 C11 1.381(18) . ?
N4 C12 1.471(18) . ?
O1 C5 1.44(2) . ?
O2 C13 1.407(18) . ?
C2 C3 1.30(2) . ?
C4 C5 1.51(2) . ?
C5 C6 1.54(2) . ?
C5 C7 1.55(3) . ?
C9 Au1 2.030(13) 6 ?
C10 C11 1.306(19) . ?
C12 C13 1.50(2) . ?
C13 C15 1.50(2) . ?
C13 C14 1.57(2) . ?
Br1 Br1 2.404(14) 17_556 ?
