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#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002195.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_7002195
loop_
_publ_author_name
'Bennett, Martin A.'
'Bhargava, Suresh K.'
'Mirzadeh, Nedaossadat'
'Privér, Steven H.'
'Wagler, Jörg'
'Willis, Anthony C.'
_publ_section_title
;
 Synthesis and interconversions of digold(i), tetragold(i), digold(ii),
 gold(i)--gold(iii) and digold(iii) complexes of fluorine-substituted
 aryl carbanions
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7537
_journal_page_last               7551
_journal_paper_doi               10.1039/b906769h
_journal_year                    2009
_chemical_formula_moiety         'C36 H26 Au2 F2 P2'
_chemical_formula_sum            'C36 H26 Au2 F2 P2'
_chemical_formula_weight         952.44
_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                89.7260(10)
_cell_angle_beta                 78.8100(10)
_cell_angle_gamma                63.1070(10)
_cell_formula_units_Z            1
_cell_length_a                   9.0115(2)
_cell_length_b                   9.5208(2)
_cell_length_c                   10.0842(2)
_cell_measurement_reflns_used    22536
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.250
_cell_measurement_theta_min      2.546
_cell_volume                     753.54(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Scalepack
_computing_molecular_graphics    'ORTEP32 for windows (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius Kappa 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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33955
_diffrn_reflns_theta_full        40.00
_diffrn_reflns_theta_max         40.00
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    9.867
_exptl_absorpt_correction_T_max  0.373
_exptl_absorpt_correction_T_min  0.147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.972
_refine_diff_density_min         -3.023
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       0.0037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         9335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0316P)²+0.3017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                8579
_reflns_number_total             9335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906769h.txt
_cod_data_source_block           neda01301
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002195
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
Au1 Au 0.375855(8) 0.622039(8) 0.438769(7) 0.01155(3) Uani 1 1 d . . .
P1 P 0.21573(7) 0.69679(6) 0.65697(5) 0.01169(8) Uani 1 1 d . . .
F1 F 0.6822(2) 0.23614(19) 0.84285(16) 0.0222(3) Uani 1 1 d . . .
C1 C 0.2946(3) 0.5548(2) 0.7794(2) 0.0132(3) Uani 1 1 d . . .
C2 C 0.1830(3) 0.5752(3) 0.9057(2) 0.0162(3) Uani 1 1 d . . .
H2 H 0.0677 0.6545 0.9210 0.019 Uiso 1 1 calc R . .
C3 C 0.2417(3) 0.4796(3) 1.0072(2) 0.0182(4) Uani 1 1 d . . .
H3 H 0.1666 0.4920 1.0917 0.022 Uiso 1 1 calc R . .
C4 C 0.4110(3) 0.3655(3) 0.9848(2) 0.0177(4) Uani 1 1 d . . .
H4 H 0.4538 0.3004 1.0539 0.021 Uiso 1 1 calc R . .
C5 C 0.5160(3) 0.3486(2) 0.8598(2) 0.0150(3) Uani 1 1 d . . .
C6 C 0.4661(3) 0.4371(2) 0.7514(2) 0.0130(3) Uani 1 1 d . . .
C7 C -0.0061(3) 0.7396(3) 0.6754(2) 0.0146(3) Uani 1 1 d . . .
C8 C -0.0395(3) 0.6132(3) 0.6501(2) 0.0194(4) Uani 1 1 d . . .
H8 H 0.0515 0.5089 0.6278 0.023 Uiso 1 1 calc R . .
C9 C -0.2065(4) 0.6411(4) 0.6577(3) 0.0251(5) Uani 1 1 d . . .
H9 H -0.2295 0.5554 0.6416 0.030 Uiso 1 1 calc R . .
C10 C -0.3399(3) 0.7935(4) 0.6889(3) 0.0282(5) Uani 1 1 d . . .
H10 H -0.4535 0.8119 0.6925 0.034 Uiso 1 1 calc R . .
C11 C -0.3072(3) 0.9190(4) 0.7147(3) 0.0258(5) Uani 1 1 d . . .
H11 H -0.3987 1.0231 0.7368 0.031 Uiso 1 1 calc R . .
C12 C -0.1398(3) 0.8923(3) 0.7082(3) 0.0194(4) Uani 1 1 d . . .
H12 H -0.1174 0.9780 0.7261 0.023 Uiso 1 1 calc R . .
C13 C 0.2072(3) 0.8792(2) 0.7218(2) 0.0136(3) Uani 1 1 d . . .
C14 C 0.2067(3) 0.9125(3) 0.8563(2) 0.0164(3) Uani 1 1 d . . .
H14 H 0.2062 0.8398 0.9210 0.020 Uiso 1 1 calc R . .
C15 C 0.2071(3) 1.0525(3) 0.8962(3) 0.0210(4) Uani 1 1 d . . .
H15 H 0.2097 1.0735 0.9874 0.025 Uiso 1 1 calc R . .
C16 C 0.2035(4) 1.1612(3) 0.8032(3) 0.0252(5) Uani 1 1 d . . .
H16 H 0.2020 1.2571 0.8310 0.030 Uiso 1 1 calc R . .
C17 C 0.2022(5) 1.1294(3) 0.6697(3) 0.0302(6) Uani 1 1 d . . .
H17 H 0.1995 1.2039 0.6060 0.036 Uiso 1 1 calc R . .
C18 C 0.2048(4) 0.9892(3) 0.6283(3) 0.0230(4) Uani 1 1 d . . .
H18 H 0.2049 0.9678 0.5364 0.028 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
C6 Au1 P1 174.62(6) 2_666 . ?
C6 Au1 Au1 94.01(6) 2_666 2_666 ?
P1 Au1 Au1 84.260(14) . 2_666 ?
C1 P1 C7 104.70(10) . . ?
C1 P1 C13 105.96(10) . . ?
C7 P1 C13 104.95(10) . . ?
C1 P1 Au1 115.31(7) . . ?
C7 P1 Au1 115.05(7) . . ?
C13 P1 Au1 109.98(7) . . ?
C6 C1 C2 121.97(19) . . ?
C6 C1 P1 120.04(15) . . ?
C2 C1 P1 117.80(15) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
F1 C5 C4 116.60(19) . . ?
F1 C5 C6 118.08(19) . . ?
C4 C5 C6 125.3(2) . . ?
C5 C6 C1 114.36(19) . . ?
C5 C6 Au1 121.44(15) . 2_666 ?
C1 C6 Au1 123.75(15) . 2_666 ?
C12 C7 C8 120.0(2) . . ?
C12 C7 P1 122.30(17) . . ?
C8 C7 P1 117.62(17) . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 119.7(2) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C18 119.2(2) . . ?
C14 C13 P1 123.84(16) . . ?
C18 C13 P1 116.93(16) . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
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 C6 2.061(2) 2_666 ?
Au1 P1 2.2987(5) . ?
Au1 Au1 2.87624(14) 2_666 ?
P1 C1 1.820(2) . ?
P1 C7 1.821(2) . ?
P1 C13 1.823(2) . ?
F1 C5 1.367(3) . ?
C1 C6 1.411(3) . ?
C1 C2 1.413(3) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C6 Au1 2.061(2) 2_666 ?
C7 C12 1.393(3) . ?
C7 C8 1.402(3) . ?
C8 C9 1.391(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.393(3) . ?
C13 C18 1.401(3) . ?
C14 C15 1.396(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 Au1 P1 C1 -12.23(8) 2_666 . . . ?
Au1 Au1 P1 C7 -134.30(8) 2_666 . . . ?
Au1 Au1 P1 C13 107.48(7) 2_666 . . . ?
C7 P1 C1 C6 147.28(17) . . . . ?
C13 P1 C1 C6 -102.09(18) . . . . ?
Au1 P1 C1 C6 19.8(2) . . . . ?
C7 P1 C1 C2 -37.8(2) . . . . ?
C13 P1 C1 C2 72.88(19) . . . . ?
Au1 P1 C1 C2 -165.22(15) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
P1 C1 C2 C3 -173.89(18) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C3 C4 C5 F1 179.2(2) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
F1 C5 C6 C1 -177.44(19) . . . . ?
C4 C5 C6 C1 2.1(3) . . . . ?
F1 C5 C6 Au1 10.0(3) . . . 2_666 ?
C4 C5 C6 Au1 -170.44(19) . . . 2_666 ?
C2 C1 C6 C5 -2.4(3) . . . . ?
P1 C1 C6 C5 172.39(15) . . . . ?
C2 C1 C6 Au1 169.99(17) . . . 2_666 ?
P1 C1 C6 Au1 -15.3(3) . . . 2_666 ?
C1 P1 C7 C12 122.10(19) . . . . ?
C13 P1 C7 C12 10.7(2) . . . . ?
Au1 P1 C7 C12 -110.27(19) . . . . ?
C1 P1 C7 C8 -60.31(19) . . . . ?
C13 P1 C7 C8 -171.68(17) . . . . ?
Au1 P1 C7 C8 67.31(19) . . . . ?
C12 C7 C8 C9 0.1(4) . . . . ?
P1 C7 C8 C9 -177.54(19) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C8 C7 C12 C11 -0.5(4) . . . . ?
P1 C7 C12 C11 177.0(2) . . . . ?
C10 C11 C12 C7 0.2(4) . . . . ?
C1 P1 C13 C14 -18.9(2) . . . . ?
C7 P1 C13 C14 91.6(2) . . . . ?
Au1 P1 C13 C14 -144.12(17) . . . . ?
C1 P1 C13 C18 159.74(19) . . . . ?
C7 P1 C13 C18 -89.8(2) . . . . ?
Au1 P1 C13 C18 34.5(2) . . . . ?
C18 C13 C14 C15 -1.2(3) . . . . ?
P1 C13 C14 C15 177.37(18) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C16 C17 C18 C13 0.6(5) . . . . ?
C14 C13 C18 C17 0.1(4) . . . . ?
P1 C13 C18 C17 -178.6(2) . . . . ?
