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#$Date: 2016-03-23 16:36:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179385 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/82/4328291.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_4328291
loop_
_publ_author_name
'Hanan E. Abdou'
'Ahmed A. Mohamed'
'José M. López-de-Luzuriaga'
'Miguel Monge'
'John P. Fackler'
_publ_section_title
;
 Fine-Tuning the Luminescence and HOMO-LUMO Energy Levels in Tetranuclear
 Gold(I) Fluorinated Amidinate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2010
_journal_page_last               2015
_journal_paper_doi               10.1021/ic2010634
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C52 H4 Au4 F40 N8'
_chemical_formula_sum            'C52 H4 Au4 F40 N8'
_chemical_formula_weight         2288.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 133.891(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.64(3)
_cell_length_b                   11.801(10)
_cell_length_c                   21.78(2)
_cell_measurement_temperature    110(2)
_cell_volume                     5675(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.1119
_diffrn_reflns_av_sigmaI/netI    0.2620
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7448
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    10.489
_exptl_crystal_density_diffrn    2.679
_exptl_crystal_F_000             4192.0
_refine_diff_density_max         10.992
_refine_diff_density_min         -4.890
_refine_diff_density_rms         0.991
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         4853
_refine_ls_number_restraints     468
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1964
_refine_ls_R_factor_gt           0.1281
_refine_ls_shift/su_max          0.365
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2532
_refine_ls_wR_factor_ref         0.2132
_reflns_number_gt                1917
_reflns_number_total             4997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2010634_si_002.cif
_cod_data_source_block           Perfl
_cod_original_cell_volume        5676(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4328291
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.07133(9) 0.86700(16) 0.87913(12) 0.0328(6) Uani 1 1 d U
Au2 Au -0.06206(9) 0.88182(16) 0.76499(12) 0.0320(6) Uani 1 1 d U
N3 N -0.0869(17) 1.046(3) 0.725(2) 0.032(9) Uani 1 1 d U
N1 N 0.058(2) 0.698(4) 0.891(3) 0.049(11) Uani 1 1 d U
N2 N -0.0463(15) 0.720(3) 0.806(2) 0.022(8) Uani 1 1 d U
C14 C -0.100(2) 1.088(4) 0.656(3) 0.028(10) Uani 1 1 d U
H14 H -0.1122 1.1632 0.6417 0.034 Uiso 1 1 calc R
N4 N 0.0950(19) 1.027(4) 0.894(3) 0.044(10) Uani 1 1 d U
F10 F -0.0318(14) 0.651(3) 0.944(2) 0.055(8) Uani 1 1 d U
F6 F -0.1656(19) 0.677(4) 0.643(3) 0.099(12) Uani 1 1 d U
F11 F -0.1571(13) 1.007(3) 0.7560(19) 0.054(8) Uani 1 1 d U
F15 F -0.0171(15) 1.249(3) 0.794(2) 0.067(9) Uani 1 1 d U
F17 F 0.2611(16) 1.196(3) 1.160(2) 0.070(9) Uani 1 1 d U
C24 C 0.171(2) 1.168(5) 1.125(3) 0.045(12) Uani 1 1 d U
C26 C 0.085(2) 1.086(4) 0.992(3) 0.025(10) Uani 1 1 d U
F5 F 0.0578(14) 0.488(3) 0.827(2) 0.060(9) Uani 1 1 d U
C6 C 0.158(2) 0.456(4) 0.952(3) 0.030(10) Uani 1 1 d U
C11 C -0.182(3) 0.564(6) 0.777(4) 0.066(15) Uani 1 1 d U
C12 C -0.136(3) 0.577(6) 0.854(5) 0.067(15) Uani 1 1 d U
F20 F 0.0302(14) 1.042(3) 0.9409(19) 0.054(8) Uani 1 1 d U
C25 C 0.114(3) 1.131(6) 1.070(5) 0.084(16) Uani 1 1 d U
C17 C -0.123(3) 1.163(5) 0.837(4) 0.051(13) Uani 1 1 d U
C22 C 0.177(2) 1.123(4) 1.026(3) 0.037(11) Uani 1 1 d U
C21 C 0.121(2) 1.083(4) 0.973(3) 0.035(11) Uani 1 1 d U
C3 C 0.162(3) 0.652(5) 1.022(4) 0.052(13) Uani 1 1 d U
C13 C -0.082(3) 0.633(5) 0.868(4) 0.057(13) Uani 1 1 d U
C1 C 0.004(2) 0.661(4) 0.855(3) 0.036(11) Uani 1 1 d U
H1 H 0.0010 0.5863 0.8653 0.043 Uiso 1 1 calc R
C9 C -0.150(3) 0.648(5) 0.718(4) 0.061(14) Uani 1 1 d U
C16 C -0.121(2) 1.103(4) 0.794(3) 0.028(10) Uani 1 1 d U
C10 C -0.195(2) 0.584(4) 0.714(3) 0.039(12) Uani 1 1 d U
C7 C 0.106(2) 0.520(5) 0.904(3) 0.047(12) Uani 1 1 d U
C19 C -0.055(2) 1.297(4) 0.859(3) 0.031(11) Uani 1 1 d U
C23 C 0.204(3) 1.160(5) 1.108(4) 0.049(13) Uani 1 1 d U
C18 C -0.089(2) 1.271(5) 0.870(3) 0.040(12) Uani 1 1 d U
C20 C -0.051(2) 1.222(5) 0.811(3) 0.040(12) Uani 1 1 d U
C8 C -0.092(2) 0.655(5) 0.797(3) 0.042(12) Uani 1 1 d U
C15 C -0.087(2) 1.129(5) 0.776(3) 0.044(12) Uani 1 1 d U
C2 C 0.108(2) 0.626(4) 0.935(3) 0.034(11) Uani 1 1 d U
F16 F 0.2123(14) 1.116(3) 1.012(2) 0.060(8) Uani 1 1 d U
F3 F 0.2568(16) 0.414(3) 1.084(2) 0.070(9) Uani 1 1 d U
F13 F -0.0934(14) 1.340(3) 0.9157(19) 0.056(8) Uani 1 1 d U
F14 F -0.0222(14) 1.392(3) 0.881(2) 0.060(8) Uani 1 1 d U
F4 F 0.1521(13) 0.350(3) 0.9251(18) 0.053(8) Uani 1 1 d U
F19 F 0.0772(19) 1.117(4) 1.089(3) 0.100(12) Uani 1 1 d U
F8 F -0.2239(16) 0.514(3) 0.781(2) 0.077(10) Uani 1 1 d U
F18 F 0.1956(15) 1.196(3) 1.202(2) 0.064(9) Uani 1 1 d U
F2 F 0.264(2) 0.626(4) 1.148(3) 0.111(13) Uani 1 1 d U
F12 F -0.1588(15) 1.147(3) 0.850(2) 0.061(9) Uani 1 1 d U
F7 F -0.2488(19) 0.568(4) 0.634(3) 0.100(12) Uani 1 1 d U
F1 F 0.1674(16) 0.760(3) 1.050(2) 0.078(10) Uani 1 1 d U
F9 F -0.1192(19) 0.554(4) 0.920(3) 0.100(12) Uani 1 1 d U
C5 C 0.209(2) 0.489(5) 1.033(3) 0.037(11) Uani 1 1 d U
C4 C 0.210(3) 0.582(6) 1.064(5) 0.077(16) Uani 1 1 d U
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'
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
N4 Au1 N1 168.1(17) . .
N4 Au1 Au2 82.4(13) . 2_556
N1 Au1 Au2 107.6(13) . 2_556
N4 Au1 Au2 102.6(12) . .
N1 Au1 Au2 83.5(13) . .
Au2 Au1 Au2 92.54(10) 2_556 .
N2 Au2 N3 171.9(15) . .
N2 Au2 Au1 103.3(10) . 2_556
N3 Au2 Au1 82.3(11) . 2_556
N2 Au2 Au1 78.8(10) . .
N3 Au2 Au1 107.6(11) . .
Au1 Au2 Au1 87.06(10) 2_556 .
C14 N3 C15 116(4) . .
C14 N3 Au2 124(3) . .
C15 N3 Au2 120(3) . .
C1 N1 C2 123(5) . .
C1 N1 Au1 121(4) . .
C2 N1 Au1 117(3) . .
C1 N2 C8 108(4) . .
C1 N2 Au2 130(3) . .
C8 N2 Au2 121(3) . .
N3 C14 N4 124(4) . 2_556
C14 N4 C21 115(4) 2_556 .
C14 N4 Au1 127(3) 2_556 .
C21 N4 Au1 117(3) . .
C23 C24 F18 120(5) . .
C23 C24 C25 120(6) . .
F18 C24 C25 119(6) . .
F20 C26 C25 123(5) . .
F20 C26 C21 123(4) . .
C25 C26 C21 114(5) . .
F4 C6 C7 116(4) . .
F4 C6 C5 121(4) . .
C7 C6 C5 121(5) . .
C10 C11 C12 136(8) . .
C10 C11 F8 123(6) . .
C12 C11 F8 101(6) . .
F9 C12 C11 138(8) . .
F9 C12 C13 110(6) . .
C11 C12 C13 111(7) . .
C24 C25 C26 125(7) . .
C24 C25 F19 124(7) . .
C26 C25 F19 110(6) . .
C16 C17 F12 125(6) . .
C16 C17 C18 119(6) . .
F12 C17 C18 116(5) . .
F16 C22 C21 125(5) . .
F16 C22 C23 117(5) . .
C21 C22 C23 117(5) . .
C22 C21 C26 123(5) . .
C22 C21 N4 119(5) . .
C26 C21 N4 117(4) . .
C4 C3 F1 122(6) . .
C4 C3 C2 119(6) . .
F1 C3 C2 117(5) . .
F10 C13 C8 123(6) . .
F10 C13 C12 119(5) . .
C8 C13 C12 117(5) . .
N2 C1 N1 126(5) . .
F6 C9 C8 125(6) . .
F6 C9 C10 120(5) . .
C8 C9 C10 115(5) . .
C17 C16 F11 119(5) . .
C17 C16 C15 123(5) . .
F11 C16 C15 118(4) . .
C11 C10 F7 128(6) . .
C11 C10 C9 119(6) . .
F7 C10 C9 113(5) . .
F5 C7 C6 121(5) . .
F5 C7 C2 120(5) . .
C6 C7 C2 119(5) . .
C18 C19 F14 130(5) . .
C18 C19 C20 119(5) . .
F14 C19 C20 111(4) . .
C24 C23 F17 124(5) . .
C24 C23 C22 120(5) . .
F17 C23 C22 116(5) . .
C19 C18 F13 120(5) . .
C19 C18 C17 121(5) . .
F13 C18 C17 118(5) . .
C15 C20 F15 120(5) . .
C15 C20 C19 118(5) . .
F15 C20 C19 121(5) . .
C13 C8 C9 120(6) . .
C13 C8 N2 120(5) . .
C9 C8 N2 118(5) . .
C20 C15 C16 119(5) . .
C20 C15 N3 123(5) . .
C16 C15 N3 117(5) . .
N1 C2 C7 123(5) . .
N1 C2 C3 119(5) . .
C7 C2 C3 117(5) . .
C4 C5 C6 120(6) . .
C4 C5 F3 120(5) . .
C6 C5 F3 119(5) . .
C5 C4 C3 123(7) . .
C5 C4 F2 123(6) . .
C3 C4 F2 113(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 N4 1.96(4) .
Au1 N1 2.09(5) .
Au1 Au2 2.954(4) 2_556
Au1 Au2 2.971(4) .
Au2 N2 2.02(4) .
Au2 N3 2.04(4) .
Au2 Au1 2.954(4) 2_556
N3 C14 1.35(6) .
N3 C15 1.48(6) .
N1 C1 1.33(6) .
N1 C2 1.40(6) .
N2 C1 1.30(5) .
N2 C8 1.49(6) .
C14 N4 1.40(6) 2_556
N4 C14 1.40(6) 2_556
N4 C21 1.48(6) .
F10 C13 1.27(6) .
F6 C9 1.37(7) .
F11 C16 1.38(5) .
F15 C20 1.37(6) .
F17 C23 1.34(6) .
C24 C23 1.30(7) .
C24 F18 1.31(6) .
C24 C25 1.32(9) .
C26 F20 1.32(5) .
C26 C25 1.37(8) .
C26 C21 1.40(7) .
F5 C7 1.31(6) .
C6 F4 1.34(5) .
C6 C7 1.36(7) .
C6 C5 1.37(6) .
C11 C10 1.15(7) .
C11 C12 1.24(8) .
C11 F8 1.48(7) .
C12 F9 1.18(7) .
C12 C13 1.60(9) .
C25 F19 1.47(8) .
C17 C16 1.21(7) .
C17 F12 1.32(6) .
C17 C18 1.47(7) .
C22 F16 1.31(6) .
C22 C21 1.33(7) .
C22 C23 1.43(7) .
C3 C4 1.34(8) .
C3 F1 1.38(7) .
C3 C2 1.44(7) .
C13 C8 1.37(8) .
C9 C8 1.38(7) .
C9 C10 1.53(8) .
C16 C15 1.39(7) .
C10 F7 1.35(6) .
C7 C2 1.40(7) .
C19 C18 1.26(7) .
C19 F14 1.35(5) .
C19 C20 1.43(7) .
C18 F13 1.36(6) .
C20 C15 1.35(7) .
F3 C5 1.37(6) .
F2 C4 1.48(8) .
C5 C4 1.29(8) .
