#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:10:03 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224195 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/93/7049390.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_7049390
loop_
_publ_author_name
'Gil-Moles, María'
'Gimeno, M Concepción'
'López-de-Luzuriaga, José M'
'Monge, Miguel'
'Olmos, M. Elena'
_publ_section_title
;
 Temperature-assisted formation of reversible metallophilic Au-Ag
 interaction arrays.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5149
_journal_page_last               5155
_journal_paper_doi               10.1039/c9dt00751b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C27 H11 Ag Au F10 N3, C H2 Cl2'
_chemical_formula_sum            'C28 H13 Ag Au Cl2 F10 N3'
_chemical_formula_weight         957.15
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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      2.4.3
_audit_creation_date             2019-01-15T12:57:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-03-18 deposited with the CCDC.    2019-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                80.139(3)
_cell_angle_beta                 86.040(2)
_cell_angle_gamma                70.855(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8130(6)
_cell_length_b                   10.9768(4)
_cell_length_c                   12.9560(8)
_cell_measurement_reflns_used    5294
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.487
_cell_measurement_theta_min      2.615
_cell_measurement_wavelength     0.71073
_cell_volume                     1431.12(13)
_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 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.976
_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_UB_11      -0.012536
_diffrn_orient_matrix_UB_12      0.033848
_diffrn_orient_matrix_UB_13      -0.076576
_diffrn_orient_matrix_UB_21      -0.097098
_diffrn_orient_matrix_UB_22      0.027718
_diffrn_orient_matrix_UB_23      0.011039
_diffrn_orient_matrix_UB_31      0.000462
_diffrn_orient_matrix_UB_32      0.087309
_diffrn_orient_matrix_UB_33      0.012364
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11028
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.615
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.082
_exptl_absorpt_correction_T_max  0.0902
_exptl_absorpt_correction_T_min  0.0512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.75
_refine_diff_density_min         -2.037
_refine_diff_density_rms         0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6407
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0637P)²+1.1115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.095
_reflns_Friedel_coverage         0
_reflns_number_gt                5590
_reflns_number_total             6407
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00751b2.cif
_cod_data_source_block           2bCH2Cl2
_cod_depositor_comments
'Adding full bibliography for 7049390--7049391.cif.'
_cod_database_code               7049390
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.5 0.5 0 0.02386(8) Uani 1 2 d S . P . .
Au2 Au 0.5 1 0 0.02732(9) Uani 1 2 d S . P . .
Ag1 Ag 0.54617(4) 0.73762(3) -0.00743(3) 0.02337(9) Uani 1 1 d . . . . .
N1 N 0.7785(4) 0.6890(3) -0.0081(3) 0.0262(8) Uani 1 1 d . U . . .
N2 N 0.6373(4) 0.7148(3) -0.1795(3) 0.0261(8) Uani 1 1 d . U . . .
N3 N 0.3787(4) 0.8067(4) -0.1401(3) 0.0285(8) Uani 1 1 d . U . . .
C1 C 0.8444(5) 0.6953(5) 0.0736(4) 0.0312(10) Uani 1 1 d . U . . .
H1 H 0.7991 0.711 0.1362 0.037 Uiso 1 1 calc R U . . .
C2 C 0.9755(5) 0.6797(5) 0.0691(4) 0.0337(11) Uani 1 1 d . U . . .
H2 H 1.0179 0.684 0.1278 0.04 Uiso 1 1 calc R U . . .
C3 C 1.0441(5) 0.6576(5) -0.0236(4) 0.0375(12) Uani 1 1 d . U . . .
H3 H 1.1333 0.6466 -0.0285 0.045 Uiso 1 1 calc R U . . .
C4 C 0.9777(5) 0.6523(5) -0.1080(4) 0.0329(11) Uani 1 1 d . U . . .
H4 H 1.0215 0.6385 -0.1715 0.039 Uiso 1 1 calc R U . . .
C5 C 0.8447(5) 0.6675(4) -0.0989(4) 0.0267(9) Uani 1 1 d . U . . .
C6 C 0.7674(5) 0.6645(4) -0.1899(4) 0.0279(10) Uani 1 1 d . U . . .
C7 C 0.8252(6) 0.6144(5) -0.2791(4) 0.0391(12) Uani 1 1 d . U . . .
H7 H 0.9157 0.5783 -0.2848 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7449(6) 0.6198(6) -0.3590(4) 0.0446(13) Uani 1 1 d . U . . .
H8 H 0.7815 0.5853 -0.419 0.054 Uiso 1 1 calc R U . . .
C9 C 0.6116(6) 0.6754(5) -0.3510(4) 0.0382(12) Uani 1 1 d . U . . .
H9 H 0.5574 0.6824 -0.406 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5594(5) 0.7212(4) -0.2574(4) 0.0285(10) Uani 1 1 d . U . . .
C11 C 0.4154(5) 0.7815(4) -0.2380(4) 0.0302(10) Uani 1 1 d . U . . .
C12 C 0.3241(6) 0.8087(5) -0.3154(4) 0.0389(12) Uani 1 1 d . U . . .
H12 H 0.3509 0.789 -0.3821 0.047 Uiso 1 1 calc R U . . .
C13 C 0.1937(6) 0.8650(5) -0.2935(5) 0.0450(13) Uani 1 1 d . U . . .
H13 H 0.1316 0.8829 -0.345 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1555(6) 0.8946(5) -0.1944(5) 0.0412(12) Uani 1 1 d . U . . .
H14 H 0.0679 0.9342 -0.1778 0.049 Uiso 1 1 calc R U . . .
C15 C 0.2525(5) 0.8631(5) -0.1208(4) 0.0348(11) Uani 1 1 d . U . . .
H15 H 0.2277 0.8827 -0.0538 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4876(5) 0.5727(4) 0.1384(3) 0.0227(9) Uani 1 1 d . U . . .
C17 C 0.3671(5) 0.6402(4) 0.1794(4) 0.0252(9) Uani 1 1 d . U . . .
C18 C 0.3473(5) 0.6658(5) 0.2804(4) 0.0331(10) Uani 1 1 d . U . . .
C19 C 0.4527(6) 0.6264(5) 0.3458(4) 0.0370(11) Uani 1 1 d . U . . .
C20 C 0.5754(5) 0.5611(5) 0.3093(4) 0.0334(11) Uani 1 1 d . U . . .
C21 C 0.5905(5) 0.5363(4) 0.2075(4) 0.0281(10) Uani 1 1 d . U . . .
F1 F 0.2597(3) 0.6810(3) 0.1192(2) 0.0421(7) Uani 1 1 d . U . . .
F2 F 0.2282(3) 0.7281(3) 0.3163(3) 0.0509(9) Uani 1 1 d . U . . .
F3 F 0.4367(4) 0.6515(4) 0.4449(2) 0.0573(10) Uani 1 1 d . U . . .
F4 F 0.6782(4) 0.5218(4) 0.3744(3) 0.0595(10) Uani 1 1 d . U . . .
F5 F 0.7123(3) 0.4688(3) 0.1775(2) 0.0402(7) Uani 1 1 d . U . . .
C22 C 0.5641(5) 1.0354(4) -0.1509(4) 0.0270(9) Uani 1 1 d . U . . .
C23 C 0.6976(5) 1.0047(4) -0.1765(4) 0.0280(10) Uani 1 1 d . U . . .
C24 C 0.7457(5) 1.0013(5) -0.2776(4) 0.0349(11) Uani 1 1 d . U . . .
C25 C 0.6612(5) 1.0320(5) -0.3586(4) 0.0349(11) Uani 1 1 d . U . . .
C26 C 0.5277(5) 1.0668(5) -0.3383(4) 0.0351(11) Uani 1 1 d . U . . .
C27 C 0.4836(5) 1.0680(4) -0.2369(4) 0.0289(10) Uani 1 1 d . U . . .
F6 F 0.7867(3) 0.9757(3) -0.1000(2) 0.0411(7) Uani 1 1 d . U . . .
F7 F 0.8752(3) 0.9705(3) -0.2981(3) 0.0511(9) Uani 1 1 d . U . . .
F8 F 0.7064(4) 1.0300(4) -0.4576(2) 0.0547(9) Uani 1 1 d . U . . .
F9 F 0.4430(3) 1.0995(3) -0.4181(3) 0.0513(9) Uani 1 1 d . U . . .
F10 F 0.3516(3) 1.1009(3) -0.2213(3) 0.0414(7) Uani 1 1 d . U . . .
C28A C 0.052(4) 0.215(3) 0.567(3) 0.072(6) Uani 0.5 1 d D . P A 1
H28A H 0.0182 0.1569 0.616 0.086 Uiso 0.5 1 calc R U P A 1
H28B H 0.1305 0.1629 0.5339 0.086 Uiso 0.5 1 calc R U P A 1
Cl1A Cl 0.0948(11) 0.3213(12) 0.6351(10) 0.090(4) Uani 0.5 1 d D . P A 1
Cl2A Cl -0.0655(6) 0.3013(7) 0.4699(5) 0.0893(16) Uani 0.5 1 d D . P A 1
C28B C 0.088(4) 0.199(3) 0.600(3) 0.072(6) Uani 0.5 1 d D . P B 2
H28C H 0.05 0.1558 0.6598 0.086 Uiso 0.5 1 calc R U P B 2
H28D H 0.1763 0.1424 0.5887 0.086 Uiso 0.5 1 calc R U P B 2
Cl1B Cl 0.0916(12) 0.3471(10) 0.6259(8) 0.065(2) Uani 0.5 1 d D . P B 2
Cl2B Cl -0.0081(6) 0.2282(7) 0.4867(5) 0.0893(16) Uani 0.5 1 d D . P B 2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C16 Au1 C16 180 . 2_665
C16 Au1 Ag1 62.02(11) . .
C16 Au1 Ag1 117.98(11) 2_665 .
C16 Au1 Ag1 117.98(11) . 2_665
C16 Au1 Ag1 62.02(11) 2_665 2_665
Ag1 Au1 Ag1 180 . 2_665
C22 Au2 C22 180 . 2_675
C22 Au2 Ag1 87.07(12) . 2_675
C22 Au2 Ag1 92.93(12) 2_675 2_675
C22 Au2 Ag1 92.93(12) . .
C22 Au2 Ag1 87.07(12) 2_675 .
Ag1 Au2 Ag1 180 2_675 .
N1 Ag1 N2 68.80(13) . .
N1 Ag1 N3 135.48(14) . .
N2 Ag1 N3 67.79(14) . .
N1 Ag1 C16 107.58(14) . .
N2 Ag1 C16 131.32(12) . .
N3 Ag1 C16 108.03(14) . .
N1 Ag1 Au2 92.85(9) . .
N2 Ag1 Au2 102.83(8) . .
N3 Ag1 Au2 87.44(9) . .
C16 Ag1 Au2 125.76(9) . .
N1 Ag1 Au1 106.60(9) . .
N2 Ag1 Au1 88.13(8) . .
N3 Ag1 Au1 81.43(9) . .
C16 Ag1 Au1 44.89(9) . .
Au2 Ag1 Au1 160.167(16) . .
C1 N1 C5 118.1(4) . .
C1 N1 Ag1 123.4(3) . .
C5 N1 Ag1 118.1(3) . .
C10 N2 C6 120.2(4) . .
C10 N2 Ag1 119.4(3) . .
C6 N2 Ag1 118.4(3) . .
C15 N3 C11 118.2(4) . .
C15 N3 Ag1 123.6(3) . .
C11 N3 Ag1 118.1(3) . .
N1 C1 C2 123.0(5) . .
C1 C2 C3 119.3(5) . .
C4 C3 C2 118.4(5) . .
C3 C4 C5 120.0(5) . .
N1 C5 C4 121.3(4) . .
N1 C5 C6 116.9(4) . .
C4 C5 C6 121.8(4) . .
N2 C6 C7 121.7(5) . .
N2 C6 C5 115.2(4) . .
C7 C6 C5 123.0(5) . .
C8 C7 C6 118.1(5) . .
C9 C8 C7 120.8(5) . .
C8 C9 C10 118.0(5) . .
N2 C10 C9 121.1(5) . .
N2 C10 C11 115.6(4) . .
C9 C10 C11 123.3(5) . .
N3 C11 C12 121.3(5) . .
N3 C11 C10 116.5(4) . .
C12 C11 C10 122.2(5) . .
C13 C12 C11 119.7(5) . .
C12 C13 C14 119.5(5) . .
C13 C14 C15 117.4(5) . .
N3 C15 C14 123.9(5) . .
C21 C16 C17 114.2(4) . .
C21 C16 Au1 123.4(3) . .
C17 C16 Au1 121.0(3) . .
C21 C16 Ag1 103.4(3) . .
C17 C16 Ag1 106.0(3) . .
Au1 C16 Ag1 73.10(13) . .
F1 C17 C18 116.1(4) . .
F1 C17 C16 119.5(4) . .
C18 C17 C16 124.3(4) . .
F2 C18 C17 121.6(5) . .
F2 C18 C19 119.5(5) . .
C17 C18 C19 118.9(5) . .
F3 C19 C18 120.3(5) . .
F3 C19 C20 120.1(5) . .
C18 C19 C20 119.6(5) . .
F4 C20 C19 119.1(5) . .
F4 C20 C21 121.4(5) . .
C19 C20 C21 119.5(5) . .
F5 C21 C20 116.6(4) . .
F5 C21 C16 120.0(4) . .
C20 C21 C16 123.4(4) . .
C27 C22 C23 114.0(4) . .
C27 C22 Au2 123.3(4) . .
C23 C22 Au2 121.7(3) . .
F6 C23 C24 116.6(4) . .
F6 C23 C22 120.1(4) . .
C24 C23 C22 123.3(5) . .
F7 C24 C25 119.3(5) . .
F7 C24 C23 121.0(5) . .
C25 C24 C23 119.7(5) . .
F8 C25 C24 120.5(5) . .
F8 C25 C26 119.9(5) . .
C24 C25 C26 119.6(5) . .
F9 C26 C27 120.9(5) . .
F9 C26 C25 120.1(5) . .
C27 C26 C25 119.0(5) . .
F10 C27 C26 116.6(4) . .
F10 C27 C22 119.0(4) . .
C26 C27 C22 124.3(5) . .
Cl1A C28A Cl2A 112.1(17) . .
Cl1B C28B Cl2B 108.3(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C16 2.063(4) .
Au1 C16 2.063(4) 2_665
Au1 Ag1 2.7969(3) .
Au1 Ag1 2.7970(3) 2_665
Au2 C22 2.045(5) .
Au2 C22 2.045(5) 2_675
Au2 Ag1 2.7747(3) 2_675
Au2 Ag1 2.7747(3) .
Ag1 N1 2.390(4) .
Ag1 N2 2.393(4) .
Ag1 N3 2.427(4) .
Ag1 C16 2.582(4) .
N1 C1 1.340(6) .
N1 C5 1.348(6) .
N2 C10 1.338(6) .
N2 C6 1.338(6) .
N3 C15 1.327(7) .
N3 C11 1.350(6) .
C1 C2 1.370(7) .
C2 C3 1.382(8) .
C3 C4 1.369(7) .
C4 C5 1.391(7) .
C5 C6 1.502(7) .
C6 C7 1.386(7) .
C7 C8 1.378(8) .
C8 C9 1.374(8) .
C9 C10 1.404(7) .
C10 C11 1.501(7) .
C11 C12 1.382(7) .
C12 C13 1.372(9) .
C13 C14 1.381(8) .
C14 C15 1.386(7) .
C16 C21 1.387(6) .
C16 C17 1.391(6) .
C17 F1 1.350(5) .
C17 C18 1.373(7) .
C18 F2 1.339(6) .
C18 C19 1.374(8) .
C19 F3 1.347(6) .
C19 C20 1.380(8) .
C20 F4 1.351(6) .
C20 C21 1.380(7) .
C21 F5 1.350(6) .
C22 C27 1.385(7) .
C22 C23 1.400(7) .
C23 F6 1.354(6) .
C23 C24 1.378(7) .
C24 F7 1.347(6) .
C24 C25 1.363(7) .
C25 F8 1.343(6) .
C25 C26 1.385(8) .
C26 F9 1.351(6) .
C26 C27 1.368(7) .
C27 F10 1.362(6) .
C28A Cl1A 1.76(3) .
C28A Cl2A 1.77(2) .
C28B Cl1B 1.73(3) .
C28B Cl2B 1.78(2) .
