#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:20:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179719 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002165.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_7002165
loop_
_publ_author_name
'Fernández, Eduardo J.'
'Laguna, Antonio'
'López-de-Luzuriaga, José M.'
'Monge, Miguel'
'Montiel, Manuel'
'Olmos, M. Elena'
'Rodríguez-Castillo, María'
_publ_section_title
;
 Unsupported Au(i)⋯Cu(i) interactions: influence of nitrile
 ligands and aurophilicity on the structure and luminescence
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7509
_journal_page_last               7518
_journal_paper_doi               10.1039/b900768g
_journal_year                    2009
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C16 H6 Au Cu F10 N2'
_chemical_formula_sum            'C16 H6 Au Cu F10 N2'
_chemical_formula_weight         676.73
_chemical_name_common            'MM-69 (tol/hexano) en P-1'
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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_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             2009-05-26T10:19:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                84.411(2)
_cell_angle_beta                 88.645(2)
_cell_angle_gamma                79.2180(10)
_cell_formula_units_Z            1
_cell_length_a                   6.69030(10)
_cell_length_b                   7.6776(2)
_cell_length_c                   8.7851(2)
_cell_measurement_reflns_used    7308
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      35.64
_cell_measurement_theta_min      2.33
_cell_measurement_wavelength     0.71073
_cell_volume                     441.170(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_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      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.008574
_diffrn_orient_matrix_UB_12      -0.1244763
_diffrn_orient_matrix_UB_13      0.0412498
_diffrn_orient_matrix_UB_21      -0.1189038
_diffrn_orient_matrix_UB_22      0.0030269
_diffrn_orient_matrix_UB_23      -0.0677133
_diffrn_orient_matrix_UB_31      0.0945544
_diffrn_orient_matrix_UB_32      -0.0472807
_diffrn_orient_matrix_UB_33      -0.0824313
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10897
_diffrn_reflns_theta_full        35.64
_diffrn_reflns_theta_max         35.64
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    9.616
_exptl_absorpt_correction_T_max  0.1939
_exptl_absorpt_correction_T_min  0.0688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.252
_refine_diff_density_min         -2.585
_refine_diff_density_rms         0.203
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4057
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0436P)²+0.4290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.092
_reflns_number_gt                4057
_reflns_number_total             4070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900768g.txt
_cod_data_source_block           ele71
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7002165
loop_
_symmetry_equiv_pos_as_xyz
'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 0.21882(7) 0.49909(7) 0.49813(6) 0.02723(5) Uani 1 1 d . . .
Cu Cu -0.22001(16) 0.50038(14) 0.50199(13) 0.0426(2) Uani 1 1 d . . .
C1 C 0.0952(15) 0.5447(11) 0.7113(14) 0.024(2) Uani 1 1 d DU . .
C2 C 0.0621(14) 0.4073(18) 0.8136(13) 0.029(3) Uani 1 1 d DU . .
C3 C -0.0073(17) 0.4372(18) 0.9610(13) 0.029(2) Uani 1 1 d DU . .
C4 C -0.0447(16) 0.6029(12) 1.0090(14) 0.029(2) Uani 1 1 d DU . .
C5 C -0.003(2) 0.7389(18) 0.9071(15) 0.028(2) Uani 1 1 d DU . .
C6 C 0.051(2) 0.7140(16) 0.7587(13) 0.027(2) Uani 1 1 d DU . .
F1 F 0.0828(13) 0.2423(12) 0.7740(12) 0.0390(19) Uani 1 1 d DU . .
F2 F -0.0476(14) 0.2976(14) 1.0624(11) 0.044(3) Uani 1 1 d DU . .
F3 F -0.1241(16) 0.6372(15) 1.1485(12) 0.041(3) Uani 1 1 d DU . .
F4 F -0.0615(15) 0.9103(12) 0.9516(11) 0.042(2) Uani 1 1 d DU . .
F5 F 0.0910(14) 0.8564(12) 0.6670(10) 0.038(2) Uani 1 1 d DU . .
C11 C 0.3382(18) 0.4563(11) 0.2877(16) 0.029(3) Uani 1 1 d DU . .
C12 C 0.3889(15) 0.5884(15) 0.1791(13) 0.028(2) Uani 1 1 d DU . .
C13 C 0.4677(16) 0.5645(16) 0.0348(14) 0.0252(18) Uani 1 1 d DU . .
C14 C 0.5062(19) 0.3902(10) -0.0087(15) 0.025(2) Uiso 1 1 d DU . .
C15 C 0.4740(19) 0.2455(16) 0.0916(14) 0.0232(18) Uani 1 1 d DU . .
C16 C 0.3757(19) 0.2893(15) 0.2285(14) 0.025(2) Uani 1 1 d DU . .
F6 F 0.3476(14) 0.7627(11) 0.2146(11) 0.040(2) Uani 1 1 d DU . .
F7 F 0.4985(13) 0.7003(11) -0.0600(11) 0.036(2) Uani 1 1 d DU . .
F8 F 0.5735(14) 0.3643(15) -0.1508(12) 0.036(2) Uani 1 1 d DU . .
F9 F 0.4898(15) 0.0857(13) 0.0478(13) 0.044(2) Uani 1 1 d DU . .
F10 F 0.3519(16) 0.1438(12) 0.3239(10) 0.043(2) Uani 1 1 d DU . .
N1 N -0.386(2) 0.7217(19) 0.5556(17) 0.039(3) Uani 1 1 d U . .
C21 C -0.4105(18) 0.8554(19) 0.6037(16) 0.0243(19) Uani 1 1 d U . .
C22 C -0.497(3) 1.020(2) 0.6829(19) 0.040(4) Uani 1 1 d U . .
H22A H -0.5208 1.1222 0.6086 0.06 Uiso 1 1 calc R . .
H22B H -0.4015 1.0377 0.7575 0.06 Uiso 1 1 calc R . .
H22C H -0.6225 1.0054 0.7327 0.06 Uiso 1 1 calc R . .
N2 N -0.200(2) 0.274(2) 0.4329(17) 0.040(3) Uani 1 1 d U . .
C31 C -0.1177(19) 0.148(2) 0.3768(16) 0.025(2) Uani 1 1 d U . .
C32 C -0.075(3) -0.017(2) 0.317(2) 0.040(4) Uani 1 1 d U . .
H32A H 0.026 -0.0961 0.3793 0.06 Uiso 1 1 calc R . .
H32B H -0.0237 -0.0018 0.2146 0.06 Uiso 1 1 calc R . .
H32C H -0.1965 -0.0657 0.3166 0.06 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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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 179.4(5) . . ?
C11 Au Cu 110.7(3) . . ?
C1 Au Cu 69.0(3) . . ?
N2 Cu N1 149.8(8) . . ?
N2 Cu Au 95.9(5) . . ?
N1 Cu Au 114.1(4) . . ?
C2 C1 C6 117.2(13) . . ?
C2 C1 Au 121.2(8) . . ?
C6 C1 Au 121.6(8) . . ?
F1 C2 C1 121.5(11) . . ?
F1 C2 C3 117.4(11) . . ?
C1 C2 C3 121.0(12) . . ?
C4 C3 F2 117.7(10) . . ?
C4 C3 C2 121.7(11) . . ?
F2 C3 C2 120.5(12) . . ?
F3 C4 C3 122.8(9) . . ?
F3 C4 C5 120.4(9) . . ?
C3 C4 C5 116.8(12) . . ?
C6 C5 C4 122.1(12) . . ?
C6 C5 F4 120.3(12) . . ?
C4 C5 F4 116.1(11) . . ?
F5 C6 C5 117.7(11) . . ?
F5 C6 C1 120.8(10) . . ?
C5 C6 C1 120.7(12) . . ?
C12 C11 C16 110.6(13) . . ?
C12 C11 Au 125.3(8) . . ?
C16 C11 Au 124.1(9) . . ?
C13 C12 F6 115.0(11) . . ?
C13 C12 C11 126.8(11) . . ?
F6 C12 C11 118.1(11) . . ?
F7 C13 C12 121.2(11) . . ?
F7 C13 C14 121.5(10) . . ?
C12 C13 C14 117.3(12) . . ?
F8 C14 C15 119.8(9) . . ?
F8 C14 C13 118.5(10) . . ?
C15 C14 C13 121.7(13) . . ?
F9 C15 C14 122.2(11) . . ?
F9 C15 C16 120.8(11) . . ?
C14 C15 C16 115.2(11) . . ?
F10 C16 C15 113.0(10) . . ?
F10 C16 C11 118.1(11) . . ?
C15 C16 C11 127.6(12) . . ?
C21 N1 Cu 153.6(14) . . ?
N1 C21 C22 164.6(14) . . ?
C31 N2 Cu 154.8(13) . . ?
N2 C31 C32 163.2(15) . . ?
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 2.028(14) . ?
Au C1 2.064(12) . ?
Au Cu 2.9335(11) . ?
Cu N2 1.875(15) . ?
Cu N1 1.941(14) . ?
C1 C2 1.365(14) . ?
C1 C6 1.381(13) . ?
C2 F1 1.328(15) . ?
C2 C3 1.391(16) . ?
C3 C4 1.356(15) . ?
C3 F2 1.388(14) . ?
C4 F3 1.354(16) . ?
C4 C5 1.374(16) . ?
C5 C6 1.365(17) . ?
C5 F4 1.392(14) . ?
C6 F5 1.358(14) . ?
C11 C12 1.406(15) . ?
C11 C16 1.408(14) . ?
C12 C13 1.378(17) . ?
C12 F6 1.380(12) . ?
C13 F7 1.314(14) . ?
C13 C14 1.403(13) . ?
C14 F8 1.337(16) . ?
C14 C15 1.395(13) . ?
C15 F9 1.305(14) . ?
C15 C16 1.397(16) . ?
C16 F10 1.361(13) . ?
N1 C21 1.13(2) . ?
C21 C22 1.52(2) . ?
N2 C31 1.17(2) . ?
C31 C32 1.39(2) . ?
