#------------------------------------------------------------------------------
#$Date: 2015-07-08 23:28:59 +0300 (Wed, 08 Jul 2015) $
#$Revision: 141334 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/33/4343357.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_4343357
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(F6 P)'
_chemical_formula_sum            'C28 H44 Au2 F12 N8 P2'
_chemical_formula_weight         1176.58
_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                65.56(5)
_cell_angle_beta                 85.99(5)
_cell_angle_gamma                68.14(5)
_cell_formula_units_Z            1
_cell_length_a                   9.946(5)
_cell_length_b                   10.113(8)
_cell_length_c                   11.269(9)
_cell_measurement_reflns_used    92
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      4.43
_cell_volume                     953.0(13)
_computing_cell_refinement       'STOE X-AREA, STOE&CIE, 2011'
_computing_data_collection       'STOE X-AREA, STOE&CIE, 2011'
_computing_data_reduction        'STOE X-RED, STOE&CIE, 2011'
_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                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      ' 217 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9602
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         3.13
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    7.864
_exptl_absorpt_correction_T_max  0.5379
_exptl_absorpt_correction_T_min  0.3850
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XRed, STOE & CIE, 2011'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.080
_refine_diff_density_min         -4.610
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4546
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0991P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                4098
_reflns_number_total             4546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502751s_si_002.cif
_cod_data_source_block           16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Integration' changed to
'integration' 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        953.0(12)
_cod_database_code               4343357
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 -0.0789(8) 0.8007(8) 0.3134(7) 0.0308(12) Uani 1 1 d U
C4 C -0.1915(9) 0.9005(9) 0.1154(8) 0.0368(15) Uani 1 1 d .
H4A H -0.2144 0.9136 0.0297 0.044 Uiso 1 1 calc R
C5 C -0.2659(9) 0.9958(10) 0.1737(8) 0.0364(15) Uani 1 1 d .
H5A H -0.3515 1.0879 0.1375 0.044 Uiso 1 1 calc R
C6 C -0.2319(9) 1.0035(9) 0.3913(7) 0.0333(14) Uani 1 1 d .
H6A H -0.1993 0.9201 0.4813 0.040 Uiso 1 1 calc R
H6B H -0.3391 1.0558 0.3841 0.040 Uiso 1 1 calc R
C7 C -0.1627(9) 1.1236(8) 0.3670(7) 0.0327(14) Uani 1 1 d .
H7A H -0.1958 1.1714 0.4300 0.039 Uiso 1 1 calc R
H7B H -0.0557 1.0679 0.3848 0.039 Uiso 1 1 calc R
C8 C -0.1980(9) 1.2544(9) 0.2286(7) 0.0338(14) Uani 1 1 d .
H8A H -0.1533 1.2084 0.1663 0.041 Uiso 1 1 calc R
H8B H -0.3048 1.3013 0.2062 0.041 Uiso 1 1 calc R
C9 C 0.0349(9) 0.6532(9) 0.1777(8) 0.0368(15) Uani 1 1 d .
H9A H -0.0057 0.6401 0.1074 0.044 Uiso 1 1 calc R
H9B H 0.0614 0.5534 0.2575 0.044 Uiso 1 1 calc R
C10 C 0.1696(10) 0.6901(11) 0.1363(9) 0.048(2) Uani 1 1 d .
H10C H 0.2350 0.6139 0.1050 0.058 Uiso 1 1 calc R
H10B H 0.2196 0.6843 0.2112 0.058 Uiso 1 1 calc R
H10A H 0.1413 0.7960 0.0657 0.058 Uiso 1 1 calc R
C12 C 0.2268(8) 0.4933(8) 0.6300(7) 0.0302(13) Uani 1 1 d .
C14 C 0.4269(9) 0.2928(9) 0.7459(8) 0.0359(15) Uani 1 1 d .
H14A H 0.5135 0.2012 0.7703 0.043 Uiso 1 1 calc R
C15 C 0.3684(9) 0.3762(9) 0.8168(8) 0.0377(15) Uani 1 1 d .
H15A H 0.4057 0.3547 0.9009 0.045 Uiso 1 1 calc R
C16 C 0.1447(8) 0.6163(9) 0.7885(7) 0.0325(14) Uani 1 1 d .
H16A H 0.1333 0.5621 0.8822 0.039 Uiso 1 1 calc R
H16B H 0.0477 0.6645 0.7389 0.039 Uiso 1 1 calc R
C17 C 0.3609(9) 0.3140(9) 0.5237(7) 0.0343(14) Uani 1 1 d .
H17A H 0.2665 0.3530 0.4726 0.041 Uiso 1 1 calc R
H17B H 0.4000 0.1979 0.5616 0.041 Uiso 1 1 calc R
C18 C 0.4651(12) 0.3725(13) 0.4335(10) 0.054(2) Uani 1 1 d U
H18A H 0.5587 0.3340 0.4837 0.065 Uiso 1 1 calc R
H18B H 0.4249 0.4875 0.3932 0.065 Uiso 1 1 calc R
H18C H 0.4794 0.3340 0.3650 0.065 Uiso 1 1 calc R
Au Au 0.06946(3) 0.64834(3) 0.47564(2) 0.02858(11) Uani 1 1 d U
F1 F -0.3953(6) 0.7136(7) 0.8480(6) 0.0531(13) Uani 1 1 d .
F2 F -0.1747(6) 0.6901(7) 0.9132(5) 0.0535(13) Uani 1 1 d .
F3 F -0.1948(6) 0.9142(7) 0.7359(6) 0.0551(13) Uani 1 1 d .
F4 F -0.4147(6) 0.9375(7) 0.6705(5) 0.0517(13) Uani 1 1 d .
F5 F -0.2188(5) 0.7146(6) 0.7096(5) 0.0452(11) Uani 1 1 d .
F6 F -0.3720(6) 0.9137(6) 0.8748(5) 0.0477(12) Uani 1 1 d .
N1 N -0.1923(7) 0.9324(7) 0.2970(6) 0.0317(12) Uani 1 1 d .
N3 N -0.0757(7) 0.7800(7) 0.2045(6) 0.0318(12) Uani 1 1 d .
N11 N 0.2437(7) 0.4992(7) 0.7436(6) 0.0316(12) Uani 1 1 d .
N13 N 0.3367(7) 0.3660(7) 0.6312(6) 0.0318(12) Uani 1 1 d .
P P -0.2947(2) 0.8150(2) 0.79164(18) 0.0318(4) 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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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
N3 C2 N1 108.0(6) . .
N3 C2 Au 123.5(5) . .
N1 C2 Au 128.5(5) . .
C5 C4 N3 106.9(7) . .
C5 C4 H4A 126.5 . .
N3 C4 H4A 126.5 . .
C4 C5 N1 106.5(7) . .
C4 C5 H5A 126.8 . .
N1 C5 H5A 126.8 . .
N1 C6 C7 111.6(6) . .
N1 C6 H6A 109.3 . .
C7 C6 H6A 109.3 . .
N1 C6 H6B 109.3 . .
C7 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
C8 C7 C6 114.5(6) . .
C8 C7 H7A 108.6 . .
C6 C7 H7A 108.6 . .
C8 C7 H7B 108.6 . .
C6 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
C16 C8 C7 113.6(6) 2_576 .
C16 C8 H8A 108.8 2_576 .
C7 C8 H8A 108.8 . .
C16 C8 H8B 108.8 2_576 .
C7 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
N3 C9 C10 110.6(7) . .
N3 C9 H9A 109.5 . .
C10 C9 H9A 109.5 . .
N3 C9 H9B 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
C9 C10 H10C 109.5 . .
C9 C10 H10B 109.5 . .
H10C C10 H10B 109.5 . .
C9 C10 H10A 109.5 . .
H10C C10 H10A 109.5 . .
H10B C10 H10A 109.5 . .
N11 C12 N13 106.8(7) . .
N11 C12 Au 128.6(5) . .
N13 C12 Au 124.6(5) . .
C15 C14 N13 106.6(7) . .
C15 C14 H14A 126.7 . .
N13 C14 H14A 126.7 . .
C14 C15 N11 106.9(7) . .
C14 C15 H15A 126.5 . .
N11 C15 H15A 126.5 . .
N11 C16 C8 113.4(6) . 2_576
N11 C16 H16A 108.9 . .
C8 C16 H16A 108.9 2_576 .
N11 C16 H16B 108.9 . .
C8 C16 H16B 108.9 2_576 .
H16A C16 H16B 107.7 . .
N13 C17 C18 112.1(6) . .
N13 C17 H17A 109.2 . .
C18 C17 H17A 109.2 . .
N13 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 . .
C12 Au C2 176.5(2) . .
C2 N1 C5 109.1(6) . .
C2 N1 C6 126.1(6) . .
C5 N1 C6 124.7(6) . .
C2 N3 C4 109.4(6) . .
C2 N3 C9 126.3(7) . .
C4 N3 C9 124.3(6) . .
C12 N11 C15 109.8(6) . .
C12 N11 C16 126.2(6) . .
C15 N11 C16 124.0(6) . .
C12 N13 C14 109.9(6) . .
C12 N13 C17 125.2(7) . .
C14 N13 C17 124.9(6) . .
F3 P F4 90.1(3) . .
F3 P F5 89.9(3) . .
F4 P F5 89.8(3) . .
F3 P F6 91.0(3) . .
F4 P F6 90.3(3) . .
F5 P F6 179.1(3) . .
F3 P F2 90.5(3) . .
F4 P F2 179.2(4) . .
F5 P F2 89.7(3) . .
F6 P F2 90.2(3) . .
F3 P F1 179.6(3) . .
F4 P F1 90.1(3) . .
F5 P F1 89.7(3) . .
F6 P F1 89.4(3) . .
F2 P F1 89.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 N3 1.324(9) .
C2 N1 1.337(9) .
C2 Au 2.061(8) .
C4 C5 1.354(11) .
C4 N3 1.387(10) .
C4 H4A 0.9500 .
C5 N1 1.390(10) .
C5 H5A 0.9500 .
C6 N1 1.471(9) .
C6 C7 1.531(10) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.526(10) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C16 1.524(10) 2_576
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N3 1.473(9) .
C9 C10 1.514(12) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10C 0.9800 .
C10 H10B 0.9800 .
C10 H10A 0.9800 .
C12 N11 1.331(10) .
C12 N13 1.339(9) .
C12 Au 2.057(8) .
C14 C15 1.347(11) .
C14 N13 1.379(10) .
C14 H14A 0.9500 .
C15 N11 1.382(10) .
C15 H15A 0.9500 .
C16 N11 1.478(9) .
C16 C8 1.524(10) 2_576
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 N13 1.481(9) .
C17 C18 1.506(11) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
F1 P 1.610(6) .
F2 P 1.603(5) .
F3 P 1.588(6) .
F4 P 1.597(5) .
F5 P 1.602(5) .
F6 P 1.602(5) .
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(9) . .
N1 C6 C7 C8 55.9(9) . .
C6 C7 C8 C16 172.5(6) . 2_576
N13 C14 C15 N11 -0.1(9) . .
N11 C12 Au C2 147(4) . .
N13 C12 Au C2 -31(4) . .
N3 C2 Au C12 32(4) . .
N1 C2 Au C12 -149(4) . .
N3 C2 N1 C5 1.4(8) . .
Au C2 N1 C5 -178.1(5) . .
N3 C2 N1 C6 -176.7(7) . .
Au C2 N1 C6 3.8(11) . .
C4 C5 N1 C2 -1.4(9) . .
C4 C5 N1 C6 176.8(7) . .
C7 C6 N1 C2 91.8(9) . .
C7 C6 N1 C5 -86.1(9) . .
N1 C2 N3 C4 -0.9(8) . .
Au C2 N3 C4 178.7(5) . .
N1 C2 N3 C9 177.2(7) . .
Au C2 N3 C9 -3.2(10) . .
C5 C4 N3 C2 0.0(9) . .
C5 C4 N3 C9 -178.1(7) . .
C10 C9 N3 C2 -80.7(10) . .
C10 C9 N3 C4 97.2(9) . .
N13 C12 N11 C15 1.7(8) . .
Au C12 N11 C15 -176.6(5) . .
N13 C12 N11 C16 -177.4(6) . .
Au C12 N11 C16 4.3(11) . .
C14 C15 N11 C12 -1.0(9) . .
C14 C15 N11 C16 178.1(7) . .
C8 C16 N11 C12 -100.3(8) 2_576 .
C8 C16 N11 C15 80.7(9) 2_576 .
N11 C12 N13 C14 -1.8(8) . .
Au C12 N13 C14 176.6(5) . .
N11 C12 N13 C17 -180.0(6) . .
Au C12 N13 C17 -1.6(10) . .
C15 C14 N13 C12 1.2(9) . .
C15 C14 N13 C17 179.4(7) . .
C18 C17 N13 C12 95.0(10) . .
C18 C17 N13 C14 -83.0(10) . .
