#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/33/4343354.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_4343354
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         'C22 H32 Au2 N8, 2(F6 P)'
_chemical_formula_sum            'C22 H32 Au2 F12 N8 P2'
_chemical_formula_weight         1092.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.846(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.360(3)
_cell_length_b                   13.0075(19)
_cell_length_c                   14.499(2)
_cell_measurement_reflns_used    7761
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.46
_cell_measurement_theta_min      2.37
_cell_volume                     3331.0(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7358
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    8.991
_exptl_absorpt_correction_T_max  0.7150
_exptl_absorpt_correction_T_min  0.2424
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs 2009/2, Bruker AXS, 2009'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.007
_refine_diff_density_min         -1.702
_refine_diff_density_rms         0.165
_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     229
_refine_ls_number_reflns         7367
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0327
_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)+(0.0289P)²+21.6026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                6165
_reflns_number_total             7367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502751s_si_002.cif
_cod_data_source_block           13
_cod_depositor_comments
'Adding full bibliography for 4343349--4343359.cif.'
_cod_original_cell_volume        3330.9(9)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4343354
#BEGIN Tags that were not found in dictionaries:
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.3597(3) 0.3453(4) 0.5692(3) 0.0274(8) Uani 1 1 d U
C4 C 0.3424(3) 0.1865(4) 0.5055(4) 0.0367(9) Uani 1 1 d U
H4A H 0.3356 0.1322 0.4602 0.044 Uiso 1 1 calc R
C5 C 0.3454(3) 0.1778(4) 0.5988(4) 0.0392(13) Uani 1 1 d .
H5A H 0.3411 0.1162 0.6322 0.047 Uiso 1 1 calc R
C6 C 0.3655(3) 0.2999(4) 0.7383(3) 0.0246(9) Uani 1 1 d .
H6A H 0.3553 0.3738 0.7451 0.029 Uiso 1 1 calc R
H6B H 0.3284 0.2599 0.7620 0.029 Uiso 1 1 calc R
C7 C 0.3491(3) 0.3319(5) 0.3935(4) 0.0386(9) Uani 1 1 d U
H7A H 0.3271 0.4019 0.3883 0.046 Uiso 1 1 calc R
H7B H 0.3157 0.2889 0.3430 0.046 Uiso 1 1 calc R
C8 C 0.4248(4) 0.3373(7) 0.3767(5) 0.0622(15) Uani 1 1 d U
H8A H 0.4481 0.2688 0.3852 0.075 Uiso 1 1 calc R
H8B H 0.4568 0.3852 0.4226 0.075 Uiso 1 1 calc R
H8C H 0.4200 0.3614 0.3113 0.075 Uiso 1 1 calc R
C10 C 0.4981(2) 0.3447(4) 0.8245(3) 0.0197(9) Uani 1 1 d .
C12 C 0.5421(3) 0.1846(4) 0.8664(4) 0.0311(11) Uani 1 1 d .
H12A H 0.5759 0.1301 0.8926 0.037 Uiso 1 1 calc R
C13 C 0.4675(3) 0.1761(4) 0.8205(4) 0.0322(11) Uani 1 1 d .
H13A H 0.4386 0.1146 0.8080 0.039 Uiso 1 1 calc R
C14 C 0.6354(3) 0.3286(4) 0.9131(3) 0.0285(10) Uani 1 1 d .
H14A H 0.6408 0.3968 0.8853 0.034 Uiso 1 1 calc R
H14B H 0.6738 0.2822 0.8991 0.034 Uiso 1 1 calc R
C15 C 0.6499(3) 0.3390(5) 1.0192(4) 0.0447(14) Uani 1 1 d .
H15A H 0.6492 0.2708 1.0476 0.054 Uiso 1 1 calc R
H15B H 0.6105 0.3821 1.0334 0.054 Uiso 1 1 calc R
H15C H 0.6995 0.3708 1.0461 0.054 Uiso 1 1 calc R
N1 N 0.3560(2) 0.2759(3) 0.6369(3) 0.0255(8) Uani 1 1 d .
N3 N 0.3510(2) 0.2888(3) 0.4882(3) 0.0329(7) Uani 1 1 d U
N9 N 0.4417(2) 0.2757(3) 0.7956(3) 0.0229(8) Uani 1 1 d .
N11 N 0.5594(2) 0.2879(3) 0.8675(3) 0.0248(8) Uani 1 1 d .
F9 F 0.2963(2) 0.5000 0.2251(3) 0.0382(10) Uani 1 2 d S
F5 F 0.3253(3) 0.0000 1.1452(3) 0.0457(12) Uani 1 2 d S
F7 F 0.2389(2) 0.5000 0.0661(3) 0.0327(9) Uani 1 2 d S
F10 F 0.1816(3) 0.5000 0.2545(4) 0.0487(12) Uani 1 2 d S
F4 F 0.2221(2) 0.0000 1.2029(3) 0.0397(10) Uani 1 2 d S
F3 F 0.2973(3) 0.0000 1.3539(3) 0.0546(14) Uani 1 2 d S
F2 F 0.4002(3) 0.0000 1.2960(4) 0.0611(15) Uani 1 2 d S
F8 F 0.1243(2) 0.5000 0.0967(4) 0.0500(12) Uani 1 2 d S
F6 F 0.21044(19) 0.6227(2) 0.1618(3) 0.0451(8) Uani 1 1 d .
F1 F 0.31063(19) -0.1231(2) 1.2491(2) 0.0457(8) Uani 1 1 d .
P1 P 0.31155(10) 0.0000 1.24838(13) 0.0253(3) Uani 1 2 d S
P2 P 0.21028(10) 0.5000 0.15958(14) 0.0291(4) Uani 1 2 d S
Au1 Au 0.365548(13) 0.5000 0.576701(17) 0.02218(7) Uani 1 2 d S
Au2 Au 0.494594(12) 0.5000 0.817731(17) 0.01998(7) Uani 1 2 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'
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 104.5(4) . .
N1 C2 Au1 129.8(3) . .
N3 C2 Au1 125.4(4) . .
C5 C4 N3 106.9(5) . .
C5 C4 H4A 126.6 . .
N3 C4 H4A 126.6 . .
C4 C5 N1 106.7(5) . .
C4 C5 H5A 126.7 . .
N1 C5 H5A 126.7 . .
N9 C6 N1 111.1(4) . .
N9 C6 H6A 109.4 . .
N1 C6 H6A 109.4 . .
N9 C6 H6B 109.4 . .
N1 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
N3 C7 C8 112.8(5) . .
N3 C7 H7A 109.0 . .
C8 C7 H7A 109.0 . .
N3 C7 H7B 109.0 . .
C8 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N9 C10 N11 104.6(4) . .
N9 C10 Au2 129.7(3) . .
N11 C10 Au2 125.6(3) . .
C13 C12 N11 106.5(4) . .
C13 C12 H12A 126.7 . .
N11 C12 H12A 126.7 . .
C12 C13 N9 106.2(4) . .
C12 C13 H13A 126.9 . .
N9 C13 H13A 126.9 . .
N11 C14 C15 112.1(4) . .
N11 C14 H14A 109.2 . .
C15 C14 H14A 109.2 . .
N11 C14 H14B 109.2 . .
C15 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C2 N1 C5 110.8(4) . .
C2 N1 C6 124.9(4) . .
C5 N1 C6 124.2(4) . .
C2 N3 C4 111.1(4) . .
C2 N3 C7 124.5(5) . .
C4 N3 C7 124.3(4) . .
C10 N9 C13 111.1(4) . .
C10 N9 C6 124.8(4) . .
C13 N9 C6 123.8(4) . .
C10 N11 C12 111.6(4) . .
C10 N11 C14 125.4(4) . .
C12 N11 C14 123.0(4) . .
F5 P1 F2 90.1(3) . .
F5 P1 F4 91.2(3) . .
F2 P1 F4 178.7(3) . .
F5 P1 F1 90.65(14) . .
F2 P1 F1 90.48(14) . .
F4 P1 F1 89.50(14) . .
F5 P1 F1 90.64(14) . 6
F2 P1 F1 90.49(14) . 6
F4 P1 F1 89.50(14) . 6
F1 P1 F1 178.4(3) . 6
F5 P1 F3 179.9(3) . .
F2 P1 F3 90.0(3) . .
F4 P1 F3 88.7(3) . .
F1 P1 F3 89.35(14) . .
F1 P1 F3 89.36(14) 6 .
F7 P2 F8 91.1(3) . .
F7 P2 F6 91.04(14) . .
F8 P2 F6 90.44(14) . .
F7 P2 F6 91.04(14) . 6_565
F8 P2 F6 90.44(14) . 6_565
F6 P2 F6 177.7(3) . 6_565
F7 P2 F10 179.8(3) . .
F8 P2 F10 89.1(3) . .
F6 P2 F10 88.96(14) . .
F6 P2 F10 88.96(14) 6_565 .
F7 P2 F9 90.2(2) . .
F8 P2 F9 178.7(3) . .
F6 P2 F9 89.53(15) . .
F6 P2 F9 89.54(15) 6_565 .
F10 P2 F9 89.6(3) . .
C2 Au1 C2 172.6(3) . 6_565
C10 Au2 C10 174.3(2) . 6_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 N1 1.349(6) .
C2 N3 1.356(6) .
C2 Au1 2.017(5) .
C4 C5 1.344(8) .
C4 N3 1.371(7) .
C4 H4A 0.9500 .
C5 N1 1.383(6) .
C5 H5A 0.9500 .
C6 N9 1.454(6) .
C6 N1 1.465(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N3 1.475(7) .
C7 C8 1.478(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C10 N9 1.348(5) .
C10 N11 1.350(5) .
C10 Au2 2.022(5) .
C12 C13 1.353(7) .
C12 N11 1.379(6) .
C12 H12A 0.9500 .
C13 N9 1.392(6) .
C13 H13A 0.9500 .
C14 N11 1.469(6) .
C14 C15 1.494(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
F9 P2 1.606(5) .
F5 P1 1.583(5) .
F7 P2 1.582(4) .
F10 P2 1.602(5) .
F4 P1 1.594(4) .
F3 P1 1.621(5) .
F2 P1 1.584(5) .
F8 P2 1.592(5) .
F6 P2 1.597(3) .
F1 P1 1.601(3) .
P1 F1 1.601(3) 6
P2 F6 1.597(3) 6_565
Au1 C2 2.017(5) 6_565
Au2 C10 2.022(5) 6_565
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_4
N3 C4 C5 N1 -0.1(6) .
N11 C12 C13 N9 -0.3(6) .
N3 C2 N1 C5 0.3(5) .
Au1 C2 N1 C5 174.2(4) .
N3 C2 N1 C6 177.5(4) .
Au1 C2 N1 C6 -8.5(7) .
C4 C5 N1 C2 -0.1(6) .
C4 C5 N1 C6 -177.4(4) .
N9 C6 N1 C2 -99.2(5) .
N9 C6 N1 C5 77.6(6) .
N1 C2 N3 C4 -0.3(5) .
Au1 C2 N3 C4 -174.6(4) .
N1 C2 N3 C7 178.3(4) .
Au1 C2 N3 C7 3.9(7) .
C5 C4 N3 C2 0.2(6) .
C5 C4 N3 C7 -178.4(5) .
C8 C7 N3 C2 90.3(7) .
C8 C7 N3 C4 -91.4(7) .
N11 C10 N9 C13 0.2(5) .
Au2 C10 N9 C13 -175.2(3) .
N11 C10 N9 C6 -174.6(4) .
Au2 C10 N9 C6 10.0(6) .
C12 C13 N9 C10 0.1(6) .
C12 C13 N9 C6 175.0(4) .
N1 C6 N9 C10 99.0(5) .
N1 C6 N9 C13 -75.2(6) .
N9 C10 N11 C12 -0.4(5) .
Au2 C10 N11 C12 175.2(3) .
N9 C10 N11 C14 -178.6(4) .
Au2 C10 N11 C14 -3.0(6) .
C13 C12 N11 C10 0.5(6) .
C13 C12 N11 C14 178.7(4) .
C15 C14 N11 C10 97.6(6) .
C15 C14 N11 C12 -80.4(6) .
N1 C2 Au1 C2 -126.7(18) 6_565
N3 C2 Au1 C2 46(2) 6_565
N9 C10 Au2 C10 137.1(19) 6_565
N11 C10 Au2 C10 -37(2) 6_565
