#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:49:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179938 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/33/7023390.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_7023390
loop_
_publ_author_name
'Tubaro, Cristina'
'Baron, Marco'
'Costante, Michele'
'Basato, Marino'
'Biffis, Andrea'
'Gennaro, Armando'
'Isse, Abdirisak Ahmed'
'Graiff, Claudia'
'Accorsi, Gianluca'
_publ_section_title
;
 Dinuclear gold(I) complexes with propylene bridged N-heterocyclic
 dicarbene ligands: synthesis, structures, and trends in reactivities and
 properties.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10952
_journal_page_last               10963
_journal_paper_doi               10.1039/c3dt51260f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C30 H36 Au2 F12 N8 P2'
_chemical_formula_weight         1192.54
_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                107.868(3)
_cell_angle_beta                 99.269(3)
_cell_angle_gamma                98.950(3)
_cell_formula_units_Z            1
_cell_length_a                   7.8486(17)
_cell_length_b                   10.815(2)
_cell_length_c                   11.954(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     930.2(4)
_computing_cell_refinement       'APEX II (Bruker, 2008)'
_computing_data_collection       'APEX II (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'omega scan'
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_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            11012
_diffrn_reflns_theta_full        26.18
_diffrn_reflns_theta_max         26.18
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    8.059
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6350
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'software bruker'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.636
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3735
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0614P)²+2.1296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                3070
_reflns_number_total             3735
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt51260f.txt
_cod_data_source_block           comp2a
_cod_original_cell_volume        930.2(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023390
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0344(11) 0.2083(8) 0.1799(7) 0.0508(19) Uani 1 1 d . . .
C2 C 0.125(2) 0.3949(16) 0.1082(12) 0.137(7) Uani 1 1 d . . .
H2A H 0.0953 0.3285 0.0281 0.206 Uiso 1 1 calc R . .
H2B H 0.2396 0.4517 0.1210 0.206 Uiso 1 1 calc R . .
H2C H 0.0359 0.4484 0.1158 0.206 Uiso 1 1 calc R . .
C3 C 0.2299(12) 0.3847(9) 0.3135(8) 0.060(2) Uani 1 1 d . . .
H3 H 0.3077 0.4687 0.3469 0.072 Uiso 1 1 calc R . .
C4 C 0.1967(12) 0.2979(9) 0.3686(8) 0.064(2) Uani 1 1 d . . .
H4 H 0.2442 0.3094 0.4494 0.076 Uiso 1 1 calc R . .
C5 C 0.0049(15) 0.0662(11) 0.3069(10) 0.081(3) Uani 1 1 d . . .
H5A H -0.0720 0.0026 0.2318 0.098 Uiso 1 1 calc R . .
H5B H -0.0678 0.0882 0.3666 0.098 Uiso 1 1 calc R . .
C6 C 0.1551(15) -0.0015(12) 0.3543(9) 0.087(4) Uani 1 1 d . . .
H6A H 0.0994 -0.0654 0.3878 0.105 Uiso 1 1 calc R . .
H6B H 0.2408 0.0682 0.4214 0.105 Uiso 1 1 calc R . .
C7 C -0.2668(13) 0.0793(11) -0.2609(9) 0.071(3) Uani 1 1 d . . .
H7A H -0.1858 0.1475 -0.1903 0.085 Uiso 1 1 calc R . .
H7B H -0.3458 0.1225 -0.3007 0.085 Uiso 1 1 calc R . .
C8 C -0.5073(11) -0.1202(8) -0.3034(7) 0.053(2) Uani 1 1 d . . .
C9 C -0.5902(14) -0.1488(10) -0.4225(8) 0.070(3) Uani 1 1 d . . .
H9 H -0.5559 -0.0935 -0.4658 0.084 Uiso 1 1 calc R . .
C10 C -0.7232(15) -0.2599(11) -0.4752(9) 0.081(3) Uani 1 1 d . . .
H10 H -0.7833 -0.2810 -0.5556 0.098 Uiso 1 1 calc R . .
C11 C -0.7701(14) -0.3421(10) -0.4107(10) 0.077(3) Uani 1 1 d . . .
H11 H -0.8612 -0.4184 -0.4497 0.092 Uiso 1 1 calc R . .
C12 C -0.6902(13) -0.3174(9) -0.2931(10) 0.067(2) Uani 1 1 d . . .
H12 H -0.7235 -0.3739 -0.2506 0.080 Uiso 1 1 calc R . .
C13 C -0.5559(11) -0.2026(8) -0.2405(7) 0.0505(19) Uani 1 1 d . . .
C14 C -0.4450(13) -0.2106(10) -0.0308(8) 0.063(2) Uani 1 1 d . . .
H14A H -0.3603 -0.1528 0.0420 0.095 Uiso 1 1 calc R . .
H14B H -0.4134 -0.2964 -0.0576 0.095 Uiso 1 1 calc R . .
H14C H -0.5624 -0.2223 -0.0145 0.095 Uiso 1 1 calc R . .
C15 C -0.3285(10) -0.0367(8) -0.1174(7) 0.0471(18) Uani 1 1 d . . .
N1 N 0.1290(10) 0.3289(7) 0.1979(6) 0.0572(18) Uani 1 1 d . . .
N2 N 0.0791(10) 0.1869(7) 0.2853(6) 0.0561(17) Uani 1 1 d . . .
N3 N -0.3683(9) -0.0196(7) -0.2248(6) 0.0506(16) Uani 1 1 d . . .
N4 N -0.4431(9) -0.1497(7) -0.1263(6) 0.0524(16) Uani 1 1 d . . .
F1 F -0.1656(10) -0.2459(6) 0.1908(5) 0.101(2) Uani 1 1 d D A .
F2 F -0.4019(10) -0.3719(8) 0.3337(6) 0.110(2) Uani 1 1 d D A .
F31 F -0.294(2) -0.1676(10) 0.3508(12) 0.109(3) Uani 0.60 1 d PDU A 1
F41 F -0.4649(14) -0.3127(14) 0.1752(11) 0.100(3) Uani 0.60 1 d PDU A 1
F51 F -0.286(2) -0.4482(13) 0.1674(15) 0.108(5) Uani 0.60 1 d PDU A 1
F61 F -0.1176(19) -0.3207(19) 0.3468(13) 0.119(4) Uani 0.60 1 d PDU A 1
F32 F -0.410(3) -0.225(2) 0.220(2) 0.114(4) Uani 0.40 1 d PDU A 2
F42 F -0.371(3) -0.439(2) 0.152(2) 0.112(5) Uani 0.40 1 d PDU A 2
F52 F -0.140(3) -0.389(2) 0.293(2) 0.126(6) Uani 0.40 1 d PDU A 2
F62 F -0.157(3) -0.194(2) 0.3834(12) 0.109(4) Uani 0.40 1 d PDU A 2
P P -0.2824(4) -0.3070(3) 0.2633(2) 0.0710(7) Uani 1 1 d D . .
Au Au -0.14188(4) 0.08209(3) 0.02962(2) 0.04938(14) 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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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
N1 C1 N2 105.0(7) . .
N1 C1 Au 128.6(6) . .
N2 C1 Au 126.4(6) . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 N1 106.9(8) . .
C4 C3 H3 126.5 . .
N1 C3 H3 126.5 . .
C3 C4 N2 107.2(8) . .
C3 C4 H4 126.4 . .
N2 C4 H4 126.4 . .
N2 C5 C6 112.1(9) . .
N2 C5 H5A 109.2 . .
C6 C5 H5A 109.2 . .
N2 C5 H5B 109.2 . .
C6 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
C5 C6 C7 119.6(8) . 2
C5 C6 H6A 107.4 . .
C7 C6 H6A 107.4 2 .
C5 C6 H6B 107.4 . .
C7 C6 H6B 107.4 2 .
H6A C6 H6B 106.9 . .
N3 C7 C6 107.1(8) . 2
N3 C7 H7A 110.3 . .
C6 C7 H7A 110.3 2 .
N3 C7 H7B 110.3 . .
C6 C7 H7B 110.3 2 .
H7A C7 H7B 108.5 . .
C13 C8 C9 120.9(8) . .
C13 C8 N3 106.1(7) . .
C9 C8 N3 132.9(8) . .
C10 C9 C8 118.0(10) . .
C10 C9 H9 121.0 . .
C8 C9 H9 121.0 . .
C9 C10 C11 120.3(9) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C12 C11 C10 123.3(9) . .
C12 C11 H11 118.4 . .
C10 C11 H11 118.4 . .
C11 C12 C13 115.5(10) . .
C11 C12 H12 122.3 . .
C13 C12 H12 122.3 . .
C8 C13 N4 106.7(7) . .
C8 C13 C12 122.0(8) . .
N4 C13 C12 131.3(8) . .
N4 C14 H14A 109.5 . .
N4 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N4 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N3 C15 N4 106.0(7) . .
N3 C15 Au 127.5(6) . .
N4 C15 Au 126.4(6) . .
C1 N1 C3 111.0(7) . .
C1 N1 C2 124.9(9) . .
C3 N1 C2 124.1(9) . .
C1 N2 C4 109.7(8) . .
C1 N2 C5 123.9(7) . .
C4 N2 C5 126.3(8) . .
C15 N3 C8 111.2(7) . .
C15 N3 C7 125.1(7) . .
C8 N3 C7 123.3(7) . .
C15 N4 C13 109.9(7) . .
C15 N4 C14 125.4(7) . .
C13 N4 C14 124.6(7) . .
F32 P F42 93.1(13) . .
F61 P F1 92.3(7) . .
F32 P F1 81.3(9) . .
F42 P F1 93.7(13) . .
F61 P F31 95.2(9) . .
F1 P F31 94.3(5) . .
F61 P F2 88.1(7) . .
F32 P F2 98.9(9) . .
F42 P F2 84.9(14) . .
F1 P F2 178.6(4) . .
F31 P F2 87.0(6) . .
F61 P F41 172.3(8) . .
F1 P F41 93.0(5) . .
F31 P F41 89.8(8) . .
F2 P F41 86.4(5) . .
F61 P F51 89.8(9) . .
F1 P F51 86.2(8) . .
F31 P F51 174.9(9) . .
F2 P F51 92.5(8) . .
F41 P F51 85.1(8) . .
F32 P F62 100.9(13) . .
F42 P F62 165.9(14) . .
F1 P F62 86.6(7) . .
F2 P F62 94.8(7) . .
F32 P F52 172.3(14) . .
F42 P F52 84.6(14) . .
F1 P F52 91.5(12) . .
F2 P F52 88.3(11) . .
F62 P F52 81.3(12) . .
C15 Au C1 176.5(3) . .
C15 Au Au 94.3(2) . 2
C1 Au Au 89.2(2) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.333(11) .
C1 N2 1.351(10) .
C1 Au 2.028(8) .
C2 N1 1.458(14) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 H2C 0.9700 .
C3 C4 1.321(13) .
C3 N1 1.373(11) .
C3 H3 0.9400 .
C4 N2 1.382(11) .
C4 H4 0.9400 .
C5 N2 1.458(12) .
C5 C6 1.599(16) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 C7 1.641(16) 2
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 N3 1.447(12) .
C7 C6 1.641(16) 2
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C8 C13 1.379(12) .
C8 C9 1.383(12) .
C8 N3 1.389(10) .
C9 C10 1.365(14) .
C9 H9 0.9400 .
C10 C11 1.389(16) .
C10 H10 0.9400 .
C11 C12 1.369(15) .
C11 H11 0.9400 .
C12 C13 1.395(12) .
C12 H12 0.9400 .
C13 N4 1.396(10) .
C14 N4 1.483(11) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 H14C 0.9700 .
C15 N3 1.347(10) .
C15 N4 1.364(11) .
C15 Au 2.021(8) .
F1 P 1.564(6) .
F2 P 1.580(6) .
F31 P 1.576(10) .
F41 P 1.615(9) .
F51 P 1.596(11) .
F61 P 1.557(11) .
F32 P 1.562(13) .
F42 P 1.583(13) .
F52 P 1.596(14) .
F62 P 1.620(12) .
Au Au 3.0953(8) 2
