#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:59:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178763 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/17/4101797.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_4101797
loop_
_publ_author_name
'Antonio Laguna'
'Tania Lasanta'
'José M. López-de-Luzuriaga'
'Miguel Monge'
'Panče Naumov'
'M. Elena Olmos'
_publ_section_title
;
 Combining Aurophilic Interactions and Halogen Bonding To Control the
 Luminescence from Bimetallic Gold-Silver Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              456
_journal_page_last               457
_journal_paper_doi               10.1021/ja909241m
_journal_volume                  132
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H16 Ag2 Au2 F16 I4 O2'
_chemical_formula_sum            'C32 H16 Ag2 Au2 F16 I4 O2'
_chemical_formula_weight         1853.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-06-15T18:54:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                65.682(2)
_cell_angle_beta                 72.493(3)
_cell_angle_gamma                84.767(3)
_cell_formula_units_Z            1
_cell_length_a                   10.1196(4)
_cell_length_b                   10.5757(6)
_cell_length_c                   10.6529(6)
_cell_measurement_reflns_used    5501
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.93
_cell_measurement_wavelength     0.71073
_cell_volume                     990.11(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.460092E-1
_diffrn_orient_matrix_UB_12      0.136491E-1
_diffrn_orient_matrix_UB_13      0.64703E-1
_diffrn_orient_matrix_UB_21      0.405192E-1
_diffrn_orient_matrix_UB_22      -0.93656E-1
_diffrn_orient_matrix_UB_23      0.195229E-1
_diffrn_orient_matrix_UB_31      0.836252E-1
_diffrn_orient_matrix_UB_32      0.427111E-1
_diffrn_orient_matrix_UB_33      -0.837782E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19196
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    11.585
_exptl_absorpt_correction_T_max  0.1759
_exptl_absorpt_correction_T_min  0.0399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.088
_refine_diff_density_min         -2.341
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5999
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0276P)²+8.9816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                5637
_reflns_number_total             5999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909241m_si_001_4.cif
_cod_data_source_block           ele99
_cod_database_code               4101797
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
Au Au 0.338895(19) 0.171736(18) 0.00408(2) 0.01658(5) Uani 1 1 d . . .
Ag Ag 0.58587(4) 0.10188(4) -0.13149(4) 0.01934(8) Uani 1 1 d . . .
C1 C 0.2020(5) 0.0090(5) 0.0675(5) 0.0163(8) Uani 1 1 d DU . .
C2 C 0.1948(5) -0.0396(5) -0.0343(5) 0.0180(9) Uani 1 1 d DU . .
C3 C 0.1047(5) -0.1456(5) -0.0043(6) 0.0193(9) Uani 1 1 d DU . .
C4 C 0.0167(5) -0.2126(5) 0.1328(5) 0.0197(9) Uani 1 1 d DU . .
C5 C 0.0169(5) -0.1664(5) 0.2364(5) 0.0201(9) Uani 1 1 d DU . .
C6 C 0.1078(5) -0.0590(5) 0.2035(5) 0.0187(9) Uani 1 1 d DU . .
F1 F 0.2784(3) 0.0199(3) -0.1702(3) 0.0225(6) Uani 1 1 d DU . .
F2 F 0.1044(4) -0.1842(3) -0.1094(4) 0.0241(6) Uani 1 1 d DU . .
I3 I -0.11535(4) -0.37462(4) 0.17998(4) 0.02738(9) Uani 1 1 d D . .
F4 F -0.0681(4) -0.2246(4) 0.3705(4) 0.0310(8) Uani 1 1 d DU . .
F5 F 0.1008(4) -0.0175(4) 0.3099(3) 0.0239(6) Uani 1 1 d DU . .
C11 C 0.4963(5) 0.3197(5) -0.0770(5) 0.0166(8) Uani 1 1 d DU . .
C12 C 0.5761(5) 0.3313(5) 0.0035(5) 0.0181(9) Uani 1 1 d DU . .
C13 C 0.6724(5) 0.4384(5) -0.0455(5) 0.0185(9) Uani 1 1 d DU . .
C14 C 0.6959(5) 0.5428(5) -0.1831(5) 0.0175(9) Uani 1 1 d DU . .
C15 C 0.6189(6) 0.5344(5) -0.2673(5) 0.0198(9) Uani 1 1 d DU . .
C16 C 0.5239(5) 0.4249(5) -0.2147(5) 0.0178(9) Uani 1 1 d DU . .
F6 F 0.5590(4) 0.2348(3) 0.1400(3) 0.0227(6) Uani 1 1 d DU . .
F7 F 0.7430(4) 0.4423(3) 0.0418(4) 0.0240(6) Uani 1 1 d DU . .
I8 I 0.82976(4) 0.71073(4) -0.25432(4) 0.02277(8) Uani 1 1 d D . .
F9 F 0.6360(4) 0.6329(4) -0.4014(4) 0.0278(7) Uani 1 1 d DU . .
F10 F 0.4538(4) 0.4256(3) -0.3043(4) 0.0239(6) Uani 1 1 d DU . .
O O 0.6343(5) 0.1719(4) -0.3728(4) 0.0283(9) Uani 1 1 d U . .
C7 C 0.7235(7) 0.2867(6) -0.4890(6) 0.0276(12) Uani 1 1 d U . .
H7A H 0.8132 0.2857 -0.4733 0.033 Uiso 1 1 calc R . .
H7B H 0.6819 0.3747 -0.4957 0.033 Uiso 1 1 calc R . .
C8 C 0.7385(6) 0.2655(6) -0.6245(6) 0.0258(11) Uani 1 1 d U . .
H8A H 0.8304 0.2947 -0.6913 0.031 Uiso 1 1 calc R . .
H8B H 0.67 0.3161 -0.6718 0.031 Uiso 1 1 calc R . .
C9 C 0.7139(7) 0.1090(7) -0.5682(6) 0.0314(13) Uani 1 1 d U . .
H9A H 0.6826 0.0851 -0.6335 0.038 Uiso 1 1 calc R . .
H9B H 0.7971 0.0594 -0.5529 0.038 Uiso 1 1 calc R . .
C10 C 0.6021(8) 0.0787(7) -0.4279(7) 0.0350(15) Uani 1 1 d U . .
H10A H 0.5113 0.096 -0.4436 0.042 Uiso 1 1 calc R . .
H10B H 0.6034 -0.0172 -0.3616 0.042 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
C11 Au C1 171.32(18) . . ?
C11 Au Ag 65.37(13) . . ?
C1 Au Ag 106.09(13) . . ?
C11 Au Ag 115.16(13) . 2_655 ?
C1 Au Ag 59.61(13) . 2_655 ?
Ag Au Ag 63.358(14) . 2_655 ?
O Ag C1 106.32(16) . 2_655 ?
O Ag C11 106.26(15) . . ?
C1 Ag C11 118.82(15) 2_655 . ?
O Ag Au 116.49(12) . . ?
C1 Ag Au 136.98(11) 2_655 . ?
C11 Ag Au 45.61(10) . . ?
O Ag Au 110.83(12) . 2_655 ?
C1 Ag Au 45.53(10) 2_655 2_655 ?
C11 Ag Au 142.64(11) . 2_655 ?
Au Ag Au 116.642(14) . 2_655 ?
O Ag Ag 139.58(11) . 2_655 ?
C1 Ag Ag 90.29(11) 2_655 2_655 ?
C11 Ag Ag 96.65(10) . 2_655 ?
Au Ag Ag 59.964(14) . 2_655 ?
Au Ag Ag 56.678(13) 2_655 2_655 ?
C2 C1 C6 113.7(4) . . ?
C2 C1 Au 118.8(3) . . ?
C6 C1 Au 127.4(3) . . ?
C2 C1 Ag 101.9(3) . 2_655 ?
C6 C1 Ag 96.8(3) . 2_655 ?
Au C1 Ag 74.86(15) . 2_655 ?
F1 C2 C3 117.1(4) . . ?
F1 C2 C1 119.3(4) . . ?
C3 C2 C1 123.6(4) . . ?
F2 C3 C2 119.3(5) . . ?
F2 C3 C4 120.1(5) . . ?
C2 C3 C4 120.6(5) . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 I3 120.9(4) . . ?
C3 C4 I3 120.9(4) . . ?
F4 C5 C4 121.3(5) . . ?
F4 C5 C6 118.6(5) . . ?
C4 C5 C6 120.2(4) . . ?
F5 C6 C5 117.0(4) . . ?
F5 C6 C1 119.4(4) . . ?
C5 C6 C1 123.7(4) . . ?
C12 C11 C16 113.7(4) . . ?
C12 C11 Au 123.6(4) . . ?
C16 C11 Au 122.5(4) . . ?
C12 C11 Ag 105.2(3) . . ?
C16 C11 Ag 101.8(3) . . ?
Au C11 Ag 69.02(13) . . ?
F6 C12 C13 116.5(4) . . ?
F6 C12 C11 119.5(4) . . ?
C13 C12 C11 123.9(5) . . ?
F7 C13 C12 119.6(4) . . ?
F7 C13 C14 119.6(4) . . ?
C12 C13 C14 120.8(5) . . ?
C15 C14 C13 117.1(4) . . ?
C15 C14 I8 121.2(3) . . ?
C13 C14 I8 121.6(4) . . ?
F9 C15 C14 120.0(4) . . ?
F9 C15 C16 119.5(5) . . ?
C14 C15 C16 120.5(4) . . ?
F10 C16 C15 116.2(4) . . ?
F10 C16 C11 119.8(4) . . ?
C15 C16 C11 124.0(5) . . ?
C10 O C7 109.8(4) . . ?
C10 O Ag 119.0(3) . . ?
C7 O Ag 129.5(3) . . ?
O C7 C8 105.7(4) . . ?
C7 C8 C9 102.9(4) . . ?
C10 C9 C8 101.9(5) . . ?
O C10 C9 104.9(5) . . ?
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
Au C11 2.060(5) . ?
Au C1 2.062(5) . ?
Au Ag 2.6922(4) . ?
Au Ag 2.7893(4) 2_655 ?
Ag O 2.266(4) . ?
Ag C1 2.493(5) 2_655 ?
Ag C11 2.621(5) . ?
Ag Au 2.7893(4) 2_655 ?
Ag Ag 2.8799(7) 2_655 ?
C1 C2 1.400(6) . ?
C1 C6 1.400(6) . ?
C1 Ag 2.493(5) 2_655 ?
C2 F1 1.348(5) . ?
C2 C3 1.381(7) . ?
C3 F2 1.341(6) . ?
C3 C4 1.381(7) . ?
C4 C5 1.380(7) . ?
C4 I3 2.068(5) . ?
C5 F4 1.339(6) . ?
C5 C6 1.388(7) . ?
C6 F5 1.356(6) . ?
C11 C12 1.387(7) . ?
C11 C16 1.391(6) . ?
C12 F6 1.359(6) . ?
C12 C13 1.383(7) . ?
C13 F7 1.347(6) . ?
C13 C14 1.389(6) . ?
C14 C15 1.386(7) . ?
C14 I8 2.067(5) . ?
C15 F9 1.347(6) . ?
C15 C16 1.387(7) . ?
C16 F10 1.347(6) . ?
O C10 1.440(7) . ?
O C7 1.453(7) . ?
C7 C8 1.511(8) . ?
C8 C9 1.526(8) . ?
C9 C10 1.507(9) . ?
