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#$Date: 2016-03-23 23:01:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179499 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/96/4339684.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_4339684
loop_
_publ_author_name
'Abdou, Hanan E.'
'Mohamed, Ahmed A.'
'Fackler, Jr, John P'
_publ_section_title
;
 Oxidative addition of small molecules to a dinuclear Au(I) amidinate
 complex, Au2[(2,6-Me2Ph)2N2CH]2. Syntheses and characterization of Au(II)
 amidinate complexes including one which possesses Au(II)-oxygen bonds.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9692
_journal_page_last               9699
_journal_paper_doi               10.1021/ic700929e
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C54 H48 Au2 N4 O4'
_chemical_formula_weight         1210.90
_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                115.168(4)
_cell_angle_beta                 101.112(4)
_cell_angle_gamma                106.253(5)
_cell_formula_units_Z            1
_cell_length_a                   11.160(3)
_cell_length_b                   12.112(3)
_cell_length_c                   12.364(3)
_cell_measurement_temperature    110(2)
_cell_volume                     1355.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15511
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    5.449
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             586.33
_refine_diff_density_max         4.644
_refine_diff_density_min         -2.260
_refine_diff_density_rms         0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         6118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0890P)²+27.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1964
_refine_ls_wR_factor_ref         0.1996
_reflns_number_gt                5475
_reflns_number_total             6118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700929e-file002.cif
_cod_data_source_block           benzoylperoxide
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4339684
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
Au1 Au 0.92765(4) 0.87817(4) 0.43901(4) 0.01853(15) Uani 1 1 d .
C10 C 0.8792(12) 0.7715(13) 0.6139(12) 0.028(2) Uani 1 1 d U
C2 C 0.8570(13) 0.7635(13) 0.1531(12) 0.029(2) Uani 1 1 d U
C9 C 1.0837(14) 0.7604(15) 0.1572(14) 0.039(3) Uani 1 1 d U
H9A H 1.1173 0.6972 0.1113 0.059 Uiso 1 1 calc R
H9B H 1.1053 0.7787 0.2438 0.059 Uiso 1 1 calc R
H9C H 1.1239 0.8417 0.1574 0.059 Uiso 1 1 calc R
C11 C 0.7484(14) 0.7327(15) 0.6042(14) 0.038(3) Uani 1 1 d U
C6 C 0.8694(17) 0.5883(17) -0.0253(16) 0.047(4) Uani 1 1 d U
H6 H 0.9186 0.5466 -0.0671 0.056 Uiso 1 1 calc R
C15 C 0.9552(14) 0.6998(14) 0.6274(13) 0.034(3) Uani 1 1 d U
C14 C 0.8878(18) 0.5850(18) 0.6313(17) 0.052(4) Uani 1 1 d U
H14 H 0.9341 0.5344 0.6396 0.062 Uiso 1 1 calc R
C3 C 0.7163(15) 0.7103(15) 0.0982(14) 0.038(3) Uani 1 1 d U
C8 C 0.6373(18) 0.7759(18) 0.1659(17) 0.052(4) Uani 1 1 d U
H8A H 0.5453 0.7324 0.1102 0.077 Uiso 1 1 calc R
H8B H 0.6719 0.8683 0.1900 0.077 Uiso 1 1 calc R
H8C H 0.6437 0.7691 0.2413 0.077 Uiso 1 1 calc R
C17 C 1.0985(17) 0.7420(18) 0.6340(17) 0.050(4) Uani 1 1 d U
H17A H 1.1029 0.7470 0.5593 0.075 Uiso 1 1 calc R
H17B H 1.1312 0.6778 0.6376 0.075 Uiso 1 1 calc R
H17C H 1.1523 0.8280 0.7092 0.075 Uiso 1 1 calc R
C12 C 0.6857(18) 0.6177(17) 0.6087(16) 0.049(4) Uani 1 1 d U
H12 H 0.5967 0.5894 0.6022 0.059 Uiso 1 1 calc R
C4 C 0.6551(17) 0.5942(17) -0.0223(16) 0.047(4) Uani 1 1 d U
H4 H 0.5627 0.5558 -0.0631 0.056 Uiso 1 1 calc R
C16 C 0.6677(18) 0.8086(18) 0.5842(17) 0.052(4) Uani 1 1 d U
H16A H 0.7132 0.9010 0.6502 0.078 Uiso 1 1 calc R
H16B H 0.5812 0.7718 0.5874 0.078 Uiso 1 1 calc R
H16C H 0.6574 0.8012 0.5021 0.078 Uiso 1 1 calc R
C7 C 0.9349(13) 0.7036(14) 0.0935(13) 0.033(3) Uani 1 1 d U
C5 C 0.7350(17) 0.5355(18) -0.0816(17) 0.050(4) Uani 1 1 d U
H5 H 0.6937 0.4582 -0.1617 0.060 Uiso 1 1 calc R
C13 C 0.7628(18) 0.5462(19) 0.6236(17) 0.054(4) Uani 1 1 d U
H13 H 0.7239 0.4704 0.6281 0.065 Uiso 1 1 calc R
O1 O 0.7957(8) 0.6824(8) 0.3435(8) 0.0241(16) Uani 1 1 d U
N1 N 0.9221(9) 0.8836(10) 0.2780(9) 0.0217(19) Uani 1 1 d U
N2 N 0.9430(9) 0.8880(10) 0.6077(9) 0.0223(19) Uani 1 1 d U
C18 C 0.8514(11) 0.6014(11) 0.3022(10) 0.020(2) Uani 1 1 d U
O2 O 0.9703(10) 0.6241(11) 0.3060(10) 0.040(2) Uani 1 1 d U
C1 C 0.9876(12) 0.9973(12) 0.2847(11) 0.026(2) Uani 1 1 d U
H1 H 0.9844 0.9959 0.2084 0.031 Uiso 1 1 calc R
C19 C 0.7487(12) 0.4547(12) 0.2243(11) 0.025(2) Uani 1 1 d U
C24 C 0.7624(13) 0.3598(14) 0.1166(13) 0.033(3) Uani 1 1 d U
H24 H 0.8352 0.3859 0.0935 0.039 Uiso 1 1 calc R
C20 C 0.6424(16) 0.4111(17) 0.2594(16) 0.047(4) Uani 1 1 d U
H20 H 0.6315 0.4713 0.3305 0.056 Uiso 1 1 calc R
C23 C 0.6704(16) 0.2300(17) 0.0457(16) 0.046(3) Uani 1 1 d U
H23 H 0.6804 0.1697 -0.0260 0.055 Uiso 1 1 calc R
C21 C 0.554(2) 0.281(2) 0.1909(19) 0.060(5) Uani 1 1 d U
H21 H 0.4858 0.2533 0.2187 0.072 Uiso 1 1 calc R
C22 C 0.562(2) 0.187(2) 0.0795(19) 0.060(4) Uani 1 1 d U
H22 H 0.4976 0.0995 0.0304 0.072 Uiso 1 1 calc R
C27 C 0.9534(16) 0.8790(16) 0.9400(15) 0.045(4) Uani 1 1 d U
C26 C 0.805(2) 0.969(3) 0.981(2) 0.077(6) Uiso 1 1 d .
C25 C 1.077(3) 0.898(3) 0.952(3) 0.106(9) Uiso 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'
O O 0.0106 0.0060 '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
N2 Au1 N1 175.5(4) . .
N2 Au1 O1 90.6(4) . .
N1 Au1 O1 93.9(4) . .
N2 Au1 Au1 87.9(3) . 2_776
N1 Au1 Au1 87.6(3) . 2_776
O1 Au1 Au1 174.9(2) . 2_776
C11 C10 C15 122.6(13) . .
C11 C10 N2 119.8(12) . .
C15 C10 N2 117.6(11) . .
C7 C2 C3 123.0(12) . .
C7 C2 N1 119.2(11) . .
C3 C2 N1 117.8(11) . .
C10 C11 C12 119.7(14) . .
C10 C11 C16 121.4(14) . .
C12 C11 C16 118.9(14) . .
C5 C6 C7 120.9(16) . .
C10 C15 C14 115.6(13) . .
C10 C15 C17 121.8(13) . .
C14 C15 C17 122.6(14) . .
C13 C14 C15 123.1(18) . .
C4 C3 C2 117.0(14) . .
C4 C3 C8 121.8(14) . .
C2 C3 C8 121.3(13) . .
C11 C12 C13 117.6(16) . .
C3 C4 C5 119.3(15) . .
C6 C7 C2 117.8(13) . .
C6 C7 C9 120.8(13) . .
C2 C7 C9 121.4(12) . .
C6 C5 C4 122.0(17) . .
C14 C13 C12 121.3(19) . .
C18 O1 Au1 112.6(7) . .
C1 N1 C2 118.1(10) . .
C1 N1 Au1 120.1(8) . .
C2 N1 Au1 121.6(8) . .
C1 N2 C10 118.6(10) 2_776 .
C1 N2 Au1 120.1(8) 2_776 .
C10 N2 Au1 121.3(8) . .
O2 C18 O1 130.4(11) . .
O2 C18 C19 117.5(10) . .
O1 C18 C19 111.7(9) . .
N2 C1 N1 124.2(11) 2_776 .
C20 C19 C24 117.9(13) . .
C20 C19 C18 121.3(12) . .
C24 C19 C18 120.8(11) . .
C23 C24 C19 121.1(13) . .
C21 C20 C19 120.6(16) . .
C24 C23 C22 120.9(16) . .
C20 C21 C22 122.2(19) . .
C23 C22 C21 117.2(19) . .
C27 C25 C26 127(3) . 2_777
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 N2 2.008(10) .
Au1 N1 2.010(10) .
Au1 O1 2.045(8) .
Au1 Au1 2.4899(10) 2_776
C10 C11 1.365(19) .
C10 C15 1.409(18) .
C10 N2 1.433(16) .
C2 C7 1.404(18) .
C2 C3 1.412(19) .
C2 N1 1.447(15) .
C9 C7 1.500(19) .
C11 C12 1.40(2) .
C11 C16 1.51(2) .
C6 C5 1.35(2) .
C6 C7 1.38(2) .
C15 C14 1.41(2) .
C15 C17 1.51(2) .
C14 C13 1.31(3) .
C3 C4 1.40(2) .
C3 C8 1.49(2) .
C12 C13 1.42(2) .
C4 C5 1.41(2) .
O1 C18 1.284(14) .
N1 C1 1.323(16) .
N2 C1 1.315(15) 2_776
C18 O2 1.264(15) .
C18 C19 1.542(16) .
C1 N2 1.315(15) 2_776
C19 C20 1.39(2) .
C19 C24 1.412(17) .
C24 C23 1.37(2) .
C20 C21 1.36(3) .
C23 C22 1.39(3) .
C21 C22 1.40(3) .
C27 C25 1.31(3) .
C26 C25 1.50(4) 2_777
C25 C26 1.50(4) 2_777
