#------------------------------------------------------------------------------
#$Date: 2015-07-08 23:28:59 +0300 (Wed, 08 Jul 2015) $
#$Revision: 141334 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/33/4343359.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_4343359
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         'C32 H52 Au2 N8, 2(F6 P)'
_chemical_formula_sum            'C32 H52 Au2 F12 N8 P2'
_chemical_formula_weight         1232.69
_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                113.079(4)
_cell_angle_beta                 90.440(4)
_cell_angle_gamma                115.080(3)
_cell_formula_units_Z            1
_cell_length_a                   10.3753(7)
_cell_length_b                   10.8525(8)
_cell_length_c                   11.5698(8)
_cell_measurement_reflns_used    3380
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      1.00
_cell_volume                     1061.59(14)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10919
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    7.064
_exptl_absorpt_correction_T_max  0.7653
_exptl_absorpt_correction_T_min  0.3628
_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    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.040
_refine_diff_density_min         -2.022
_refine_diff_density_rms         0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0653
_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)+(0.0197P)²+46.8150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                3615
_reflns_number_total             4166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502751s_si_002.cif
_cod_data_source_block           18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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_database_code               4343359
_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 0.2693(16) 1.0768(16) 0.1058(14) 0.022(3) Uani 1 1 d U
C4 C 0.4889(18) 1.2672(18) 0.2179(15) 0.032(4) Uani 1 1 d .
H4 H 0.5838 1.3491 0.2394 0.038 Uiso 1 1 calc R
C5 C 0.4198(18) 1.2128(18) 0.2968(16) 0.032(4) Uani 1 1 d .
H5 H 0.4564 1.2481 0.3853 0.039 Uiso 1 1 calc R
C6 C 0.1722(17) 1.0077(19) 0.2867(17) 0.035(4) Uani 1 1 d U
H6A H 0.1685 1.0815 0.3691 0.042 Uiso 1 1 calc R
H6B H 0.0750 0.9531 0.2298 0.042 Uiso 1 1 calc R
C7 C 0.2010(18) 0.9021(19) 0.3105(15) 0.033(4) Uani 1 1 d U
H7A H 0.1430 0.8756 0.3725 0.040 Uiso 1 1 calc R
H7B H 0.3050 0.9516 0.3516 0.040 Uiso 1 1 calc R
C8 C 0.1669(18) 0.7542(19) 0.1902(15) 0.032(4) Uani 1 1 d .
H8A H 0.0606 0.6981 0.1555 0.038 Uiso 1 1 calc R
H8B H 0.2148 0.7810 0.1238 0.038 Uiso 1 1 calc R
C9 C 0.4312(18) 1.1979(18) -0.0202(16) 0.031(4) Uani 1 1 d .
H9A H 0.5071 1.3025 0.0031 0.037 Uiso 1 1 calc R
H9B H 0.3431 1.1807 -0.0712 0.037 Uiso 1 1 calc R
C10 C 0.485(2) 1.088(2) -0.1023(18) 0.043(4) Uani 1 1 d U
H10A H 0.5776 1.1113 -0.0559 0.065 Uiso 1 1 calc R
H10B H 0.4975 1.0963 -0.1831 0.065 Uiso 1 1 calc R
H10C H 0.4127 0.9842 -0.1209 0.065 Uiso 1 1 calc R
C12 C 0.0544(15) 0.2520(16) 0.2072(13) 0.019(3) Uani 1 1 d U
C14 C 0.1717(18) 0.3802(17) 0.4145(17) 0.030(3) Uani 1 1 d .
H14 H 0.1940 0.4113 0.5043 0.036 Uiso 1 1 calc R
C15 C 0.2547(19) 0.4429(18) 0.3475(15) 0.030(4) Uani 1 1 d .
H15 H 0.3486 0.5279 0.3799 0.036 Uiso 1 1 calc R
C16 C 0.2264(18) 0.3997(18) 0.1116(15) 0.028(3) Uani 1 1 d .
H16A H 0.1921 0.3066 0.0301 0.034 Uiso 1 1 calc R
H16B H 0.3341 0.4519 0.1298 0.034 Uiso 1 1 calc R
C17 C 0.1703(19) 0.5012(19) 0.0969(15) 0.034(4) Uani 1 1 d .
H17A H 0.2042 0.5229 0.0240 0.041 Uiso 1 1 calc R
H17B H 0.0627 0.4453 0.0741 0.041 Uiso 1 1 calc R
C18 C 0.2149(18) 0.6495(18) 0.2128(15) 0.030(3) Uani 1 1 d .
H18A H 0.3221 0.7023 0.2405 0.036 Uiso 1 1 calc R
H18B H 0.1733 0.6287 0.2838 0.036 Uiso 1 1 calc R
C19 C -0.0796(19) 0.1648(19) 0.3664(16) 0.033(3) Uani 1 1 d U
H19A H -0.0439 0.1487 0.4361 0.039 Uiso 1 1 calc R
H19B H -0.1351 0.0648 0.2920 0.039 Uiso 1 1 calc R
C20 C -0.181(2) 0.234(2) 0.4115(19) 0.051(5) Uani 1 1 d U
H20A H -0.1257 0.3348 0.4836 0.076 Uiso 1 1 calc R
H20B H -0.2594 0.1696 0.4393 0.076 Uiso 1 1 calc R
H20C H -0.2218 0.2439 0.3408 0.076 Uiso 1 1 calc R
Au Au 0.10433(7) 0.91366(7) -0.04801(6) 0.02301(19) Uani 1 1 d .
F1 F 0.4038(11) 0.4118(13) 0.8297(10) 0.052(3) Uani 1 1 d .
F2 F 0.2112(12) 0.4001(12) 0.7226(11) 0.044(3) Uani 1 1 d .
F3 F 0.1491(11) 0.1562(12) 0.5847(9) 0.046(3) Uani 1 1 d .
F4 F 0.3456(12) 0.1744(13) 0.6902(11) 0.047(3) Uani 1 1 d .
F5 F 0.1798(11) 0.2269(11) 0.7991(9) 0.037(2) Uani 1 1 d .
F6 F 0.3747(11) 0.3451(13) 0.6144(10) 0.047(3) Uani 1 1 d .
N1 N 0.2834(14) 1.0943(14) 0.2252(13) 0.027(3) Uani 1 1 d .
N3 N 0.3966(14) 1.1818(15) 0.0990(13) 0.030(3) Uani 1 1 d .
N11 N 0.1764(15) 0.3587(14) 0.2162(12) 0.027(3) Uani 1 1 d .
N13 N 0.0462(15) 0.2605(14) 0.3290(12) 0.026(3) Uani 1 1 d U
P P 0.2772(4) 0.2855(5) 0.7067(4) 0.0277(9) 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
N1 C2 N3 106.3(13) . .
N1 C2 Au 129.0(11) . .
N3 C2 Au 124.4(11) . .
C5 C4 N3 106.8(14) . .
C5 C4 H4 126.6 . .
N3 C4 H4 126.6 . .
C4 C5 N1 107.2(14) . .
C4 C5 H5 126.4 . .
N1 C5 H5 126.4 . .
C7 C6 N1 114.8(13) . .
C7 C6 H6A 108.6 . .
N1 C6 H6A 108.6 . .
C7 C6 H6B 108.6 . .
N1 C6 H6B 108.6 . .
H6A C6 H6B 107.5 . .
C6 C7 C8 115.2(14) . .
C6 C7 H7A 108.5 . .
C8 C7 H7A 108.5 . .
C6 C7 H7B 108.5 . .
C8 C7 H7B 108.5 . .
H7A C7 H7B 107.5 . .
C18 C8 C7 115.2(13) . .
C18 C8 H8A 108.5 . .
C7 C8 H8A 108.5 . .
C18 C8 H8B 108.5 . .
C7 C8 H8B 108.5 . .
H8A C8 H8B 107.5 . .
N3 C9 C10 112.6(13) . .
N3 C9 H9A 109.1 . .
C10 C9 H9A 109.1 . .
N3 C9 H9B 109.1 . .
C10 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N11 C12 N13 107.2(13) . .
N11 C12 Au 129.6(11) . 2_565
N13 C12 Au 123.2(10) . 2_565
C15 C14 N13 106.7(15) . .
C15 C14 H14 126.7 . .
N13 C14 H14 126.7 . .
C14 C15 N11 107.1(15) . .
C14 C15 H15 126.4 . .
N11 C15 H15 126.4 . .
N11 C16 C17 111.4(13) . .
N11 C16 H16A 109.3 . .
C17 C16 H16A 109.3 . .
N11 C16 H16B 109.3 . .
C17 C16 H16B 109.3 . .
H16A C16 H16B 108.0 . .
C18 C17 C16 115.9(13) . .
C18 C17 H17A 108.3 . .
C16 C17 H17A 108.3 . .
C18 C17 H17B 108.3 . .
C16 C17 H17B 108.3 . .
H17A C17 H17B 107.4 . .
C17 C18 C8 114.2(13) . .
C17 C18 H18A 108.7 . .
C8 C18 H18A 108.7 . .
C17 C18 H18B 108.7 . .
C8 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
N13 C19 C20 112.5(14) . .
N13 C19 H19A 109.1 . .
C20 C19 H19A 109.1 . .
N13 C19 H19B 109.1 . .
C20 C19 H19B 109.1 . .
H19A C19 H19B 107.8 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C2 Au C12 177.3(6) . 2_565
C2 Au Au 91.8(4) . 2_575
C12 Au Au 90.6(4) 2_565 2_575
C2 N1 C5 110.0(13) . .
C2 N1 C6 128.5(13) . .
C5 N1 C6 121.5(13) . .
C2 N3 C4 109.8(13) . .
C2 N3 C9 124.6(13) . .
C4 N3 C9 125.6(14) . .
C12 N11 C15 109.6(13) . .
C12 N11 C16 125.8(13) . .
C15 N11 C16 124.4(13) . .
C14 N13 C12 109.4(13) . .
C14 N13 C19 124.1(13) . .
C12 N13 C19 126.4(13) . .
F4 P F1 89.2(7) . .
F4 P F3 90.1(6) . .
F1 P F3 178.7(6) . .
F4 P F5 90.6(6) . .
F1 P F5 89.0(6) . .
F3 P F5 89.9(5) . .
F4 P F6 89.6(6) . .
F1 P F6 90.9(6) . .
F3 P F6 90.2(6) . .
F5 P F6 179.7(7) . .
F4 P F2 178.8(6) . .
F1 P F2 90.3(7) . .
F3 P F2 90.4(6) . .
F5 P F2 90.5(6) . .
F6 P F2 89.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 N1 1.316(19) .
C2 N3 1.358(19) .
C2 Au 2.036(15) .
C4 C5 1.33(2) .
C4 N3 1.38(2) .
C4 H4 0.9500 .
C5 N1 1.40(2) .
C5 H5 0.9500 .
C6 C7 1.42(2) .
C6 N1 1.53(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.55(2) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C18 1.52(2) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N3 1.48(2) .
C9 C10 1.52(2) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C12 N11 1.271(19) .
C12 N13 1.381(18) .
C12 Au 2.046(14) 2_565
C14 C15 1.32(2) .
C14 N13 1.38(2) .
C14 H14 0.9500 .
C15 N11 1.437(19) .
C15 H15 0.9500 .
C16 N11 1.473(19) .
C16 C17 1.51(2) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.51(2) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 N13 1.48(2) .
C19 C20 1.52(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
Au C12 2.046(14) 2_565
Au Au 3.3583(13) 2_575
F1 P 1.595(10) .
F2 P 1.609(11) .
F3 P 1.601(10) .
F4 P 1.595(11) .
F5 P 1.604(9) .
F6 P 1.607(10) .
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 -0.6(18) . .
N1 C6 C7 C8 -75.2(18) . .
C6 C7 C8 C18 172.8(14) . .
N13 C14 C15 N11 0.3(17) . .
N11 C16 C17 C18 59.8(19) . .
C16 C17 C18 C8 175.0(14) . .
C7 C8 C18 C17 175.5(14) . .
N1 C2 Au C12 -129(12) . 2_565
N3 C2 Au C12 44(13) . 2_565
N1 C2 Au Au 79.2(13) . 2_575
N3 C2 Au Au -108.3(11) . 2_575
N3 C2 N1 C5 0.9(16) . .
Au C2 N1 C5 174.3(11) . .
N3 C2 N1 C6 178.9(13) . .
Au C2 N1 C6 -8(2) . .
C4 C5 N1 C2 -0.1(18) . .
C4 C5 N1 C6 -178.3(14) . .
C7 C6 N1 C2 105.8(18) . .
C7 C6 N1 C5 -76.3(19) . .
N1 C2 N3 C4 -1.3(16) . .
Au C2 N3 C4 -175.1(11) . .
N1 C2 N3 C9 177.0(13) . .
Au C2 N3 C9 3(2) . .
C5 C4 N3 C2 1.2(18) . .
C5 C4 N3 C9 -177.0(15) . .
C10 C9 N3 C2 -82.3(19) . .
C10 C9 N3 C4 95.7(19) . .
N13 C12 N11 C15 0.2(16) . .
Au C12 N11 C15 -177.2(10) 2_565 .
N13 C12 N11 C16 -174.9(13) . .
Au C12 N11 C16 8(2) 2_565 .
C14 C15 N11 C12 -0.3(17) . .
C14 C15 N11 C16 174.9(14) . .
C17 C16 N11 C12 83.7(18) . .
C17 C16 N11 C15 -90.6(18) . .
C15 C14 N13 C12 -0.2(17) . .
C15 C14 N13 C19 -176.5(14) . .
N11 C12 N13 C14 0.0(16) . .
Au C12 N13 C14 177.6(10) 2_565 .
N11 C12 N13 C19 176.2(14) . .
Au C12 N13 C19 -6(2) 2_565 .
C20 C19 N13 C14 83.3(19) . .
C20 C19 N13 C12 -92.3(18) . .
