#------------------------------------------------------------------------------
#$Date: 2019-11-23 23:46:20 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/21/7702137.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_7702137
loop_
_publ_author_name
'Donamaría, Rocío'
'Fernández, Eduardo J'
'López-de-Luzuriaga, José M'
'Monge, Miguel'
'Olmos, M. Elena'
'Pascual, David'
'Rodríguez-Castillo, María'
_publ_section_title
;
 New Au(i)-Cu(i) heterometallic complexes: the role of bridging pyridazine
 ligands in the presence of unsupported metallophilic interactions.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10941
_journal_page_last               10949
_journal_paper_doi               10.1039/c7dt02229h
_journal_volume                  46
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H14 Au2 Cl20 Cu2 N6, 2 C2 H3 N'
_chemical_formula_sum            'C40 H20 Au2 Cl20 Cu2 N8'
_chemical_formula_weight         1842.65
_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             2017-05-17T11:31:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-06-01 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                79.561(4)
_cell_angle_beta                 80.649(5)
_cell_angle_gamma                65.175(5)
_cell_formula_units_Z            1
_cell_length_a                   9.7974(6)
_cell_length_b                   10.5787(8)
_cell_length_c                   14.3373(12)
_cell_measurement_reflns_used    5425
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.3
_cell_measurement_wavelength     0.71073
_cell_volume                     1320.11(18)
_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-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_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      0.107189
_diffrn_orient_matrix_UB_12      -0.023679
_diffrn_orient_matrix_UB_13      0.009845
_diffrn_orient_matrix_UB_21      -0.026281
_diffrn_orient_matrix_UB_22      -0.008886
_diffrn_orient_matrix_UB_23      0.070569
_diffrn_orient_matrix_UB_31      0.024223
_diffrn_orient_matrix_UB_32      -0.101902
_diffrn_orient_matrix_UB_33      0.000821
_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  0.0381
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20537
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         0.21
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.389
_exptl_absorpt_correction_T_max  0.4575
_exptl_absorpt_correction_T_min  0.4326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.198
_refine_diff_density_min         -1.842
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5943
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0351
_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)+(0.0608P)²+1.7338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0
_reflns_number_gt                5227
_reflns_number_total             5943
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02229h2.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               7702137
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
Au Au 0.00638(2) 0.32535(2) 0.49358(2) 0.01292(8) Uani 1 1 d . .
Cu Cu -0.05581(7) 0.12746(7) 0.41539(5) 0.01799(15) Uani 1 1 d . .
C1 C 0.1125(6) 0.3509(5) 0.3604(4) 0.0124(10) Uani 1 1 d . U
C2 C 0.2682(6) 0.2743(5) 0.3411(4) 0.0154(10) Uani 1 1 d . U
C3 C 0.3469(5) 0.2864(5) 0.2529(4) 0.0158(10) Uani 1 1 d . U
C4 C 0.2698(6) 0.3803(6) 0.1788(4) 0.0176(11) Uani 1 1 d . U
C5 C 0.1160(6) 0.4582(5) 0.1952(4) 0.0144(10) Uani 1 1 d . U
C6 C 0.0414(5) 0.4427(5) 0.2840(4) 0.0137(10) Uani 1 1 d . U
Cl1 Cl 0.36899(14) 0.15922(13) 0.43309(10) 0.0181(3) Uani 1 1 d . .
Cl2 Cl 0.53735(14) 0.18502(14) 0.23302(11) 0.0250(3) Uani 1 1 d . .
Cl3 Cl 0.36504(15) 0.39917(14) 0.06829(10) 0.0219(3) Uani 1 1 d . .
Cl4 Cl 0.01887(15) 0.57311(14) 0.10212(9) 0.0195(3) Uani 1 1 d . .
Cl5 Cl -0.15220(14) 0.54375(13) 0.30135(10) 0.0180(3) Uani 1 1 d . .
C11 C -0.0920(6) 0.2966(5) 0.6289(4) 0.0122(10) Uani 1 1 d . U
C12 C -0.2450(5) 0.3683(5) 0.6550(4) 0.0138(10) Uani 1 1 d . U
C13 C -0.3141(6) 0.3488(5) 0.7457(4) 0.0165(11) Uani 1 1 d . U
C14 C -0.2290(6) 0.2538(6) 0.8154(4) 0.0165(10) Uani 1 1 d . U
C15 C -0.0746(6) 0.1794(5) 0.7931(4) 0.0145(10) Uani 1 1 d . U
C16 C -0.0100(6) 0.2015(5) 0.7012(4) 0.0153(10) Uani 1 1 d . U
Cl6 Cl -0.35689(14) 0.48860(13) 0.56910(10) 0.0200(3) Uani 1 1 d . .
Cl7 Cl -0.50697(14) 0.43769(15) 0.77186(11) 0.0241(3) Uani 1 1 d . .
Cl8 Cl -0.31244(16) 0.22656(15) 0.92894(10) 0.0230(3) Uani 1 1 d . .
Cl9 Cl 0.03235(15) 0.06253(14) 0.88109(10) 0.0203(3) Uani 1 1 d . .
Cl10 Cl 0.18209(14) 0.10415(13) 0.67575(10) 0.0184(3) Uani 1 1 d . .
N21 N 0.1558(5) -0.0192(4) 0.4013(3) 0.0161(9) Uani 1 1 d . U
N22 N 0.2083(5) -0.1099(4) 0.4801(3) 0.0146(9) Uani 1 1 d . U
C23 C 0.3528(6) -0.1930(5) 0.4782(4) 0.0174(11) Uani 1 1 d . U
H23 H 0.3881 -0.2525 0.5333 0.021 Uiso 1 1 calc R U
C24 C 0.4559(6) -0.1968(6) 0.3985(4) 0.0202(11) Uani 1 1 d . U
H24 H 0.5577 -0.2559 0.3998 0.024 Uiso 1 1 calc R U
C25 C 0.4007(6) -0.1099(6) 0.3185(4) 0.0221(12) Uani 1 1 d . U
H25 H 0.463 -0.1104 0.2621 0.027 Uiso 1 1 calc R U
C26 C 0.2497(6) -0.0211(6) 0.3236(4) 0.0189(11) Uani 1 1 d . U
H26 H 0.212 0.0405 0.2697 0.023 Uiso 1 1 calc R U
N1 N -0.1178(5) 0.2140(5) 0.2888(3) 0.0198(10) Uani 1 1 d . U
C31 C -0.1423(6) 0.2583(5) 0.2134(4) 0.0176(11) Uani 1 1 d . U
C32 C -0.1746(7) 0.3174(6) 0.1154(4) 0.0221(12) Uani 1 1 d . U
H32A H -0.2773 0.3359 0.1082 0.033 Uiso 1 1 calc R U
H32B H -0.1076 0.2518 0.073 0.033 Uiso 1 1 calc R U
H32C H -0.16 0.4034 0.1003 0.033 Uiso 1 1 calc R U
N2 N 0.2100(7) 0.1413(6) 0.0912(4) 0.0368(13) Uani 1 1 d . U
C33 C 0.2693(6) 0.1403(6) 0.0169(5) 0.0257(13) Uani 1 1 d . U
C34 C 0.3463(7) 0.1368(7) -0.0790(5) 0.0329(14) Uani 1 1 d . U
H34A H 0.396 0.0414 -0.0926 0.049 Uiso 1 1 calc R U
H34B H 0.4198 0.1761 -0.0836 0.049 Uiso 1 1 calc R U
H34C H 0.2739 0.1906 -0.1241 0.049 Uiso 1 1 calc R 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 0 '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'
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'
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
C1 Au C11 177.83(18) . .
C1 Au Cu 83.86(12) . .
C11 Au Cu 97.02(13) . .
N1 Cu N22 119.69(18) . 2_556
N1 Cu N21 108.44(19) . .
N22 Cu N21 122.98(17) 2_556 .
N1 Cu Au 106.52(14) . .
N22 Cu Au 95.80(12) 2_556 .
N21 Cu Au 98.23(12) . .
C6 C1 C2 114.8(5) . .
C6 C1 Au 124.6(4) . .
C2 C1 Au 120.6(4) . .
C3 C2 C1 123.6(5) . .
C3 C2 Cl1 118.0(4) . .
C1 C2 Cl1 118.4(4) . .
C2 C3 C4 119.2(5) . .
C2 C3 Cl2 121.2(4) . .
C4 C3 Cl2 119.7(4) . .
C5 C4 C3 119.0(5) . .
C5 C4 Cl3 120.7(4) . .
C3 C4 Cl3 120.3(4) . .
C6 C5 C4 120.1(5) . .
C6 C5 Cl4 120.8(4) . .
C4 C5 Cl4 119.0(4) . .
C5 C6 C1 123.3(5) . .
C5 C6 Cl5 118.5(4) . .
C1 C6 Cl5 118.2(4) . .
C12 C11 C16 115.0(5) . .
C12 C11 Au 122.7(4) . .
C16 C11 Au 122.2(4) . .
C13 C12 C11 123.6(5) . .
C13 C12 Cl6 118.1(4) . .
C11 C12 Cl6 118.3(4) . .
C14 C13 C12 119.6(5) . .
C14 C13 Cl7 119.4(4) . .
C12 C13 Cl7 121.0(4) . .
C13 C14 C15 119.1(5) . .
C13 C14 Cl8 120.6(4) . .
C15 C14 Cl8 120.3(4) . .
C16 C15 C14 119.4(5) . .
C16 C15 Cl9 121.6(4) . .
C14 C15 Cl9 119.0(4) . .
C15 C16 C11 123.2(5) . .
C15 C16 Cl10 117.9(4) . .
C11 C16 Cl10 118.9(4) . .
C26 N21 N22 119.2(4) . .
C26 N21 Cu 123.3(4) . .
N22 N21 Cu 117.1(3) . .
C23 N22 N21 119.0(4) . .
C23 N22 Cu 123.5(4) . 2_556
N21 N22 Cu 116.9(3) . 2_556
N22 C23 C24 123.6(5) . .
N22 C23 H23 118.2 . .
C24 C23 H23 118.2 . .
C25 C24 C23 116.9(5) . .
C25 C24 H24 121.6 . .
C23 C24 H24 121.6 . .
C24 C25 C26 118.0(5) . .
C24 C25 H25 121 . .
C26 C25 H25 121 . .
N21 C26 C25 123.2(5) . .
N21 C26 H26 118.4 . .
C25 C26 H26 118.4 . .
C31 N1 Cu 174.7(5) . .
N1 C31 C32 179.4(6) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N2 C33 C34 179.1(7) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au C1 2.051(5) .
Au C11 2.052(5) .
Au Cu 2.8555(7) .
Cu N1 1.947(5) .
Cu N22 1.979(4) 2_556
Cu N21 2.006(4) .
C1 C6 1.386(7) .
C1 C2 1.402(7) .
C2 C3 1.384(7) .
C2 Cl1 1.741(5) .
C3 C4 1.390(8) .
C3 Cl2 1.724(5) .
C4 C5 1.384(7) .
C4 Cl3 1.727(5) .
C5 C6 1.381(7) .
C5 Cl4 1.737(5) .
C6 Cl5 1.744(5) .
C11 C12 1.389(7) .
C11 C16 1.395(7) .
C12 C13 1.388(8) .
C12 Cl6 1.743(5) .
C13 C14 1.381(8) .
C13 Cl7 1.732(5) .
C14 C15 1.394(7) .
C14 Cl8 1.731(5) .
C15 C16 1.390(7) .
C15 Cl9 1.731(5) .
C16 Cl10 1.738(5) .
N21 C26 1.322(7) .
N21 N22 1.357(6) .
N22 C23 1.315(7) .
N22 Cu 1.979(4) 2_556
C23 C24 1.391(8) .
C23 H23 0.93 .
C24 C25 1.362(8) .
C24 H24 0.93 .
C25 C26 1.378(8) .
C25 H25 0.93 .
C26 H26 0.93 .
N1 C31 1.119(7) .
C31 C32 1.459(8) .
C32 H32A 0.96 .
C32 H32B 0.96 .
C32 H32C 0.96 .
N2 C33 1.127(8) .
C33 C34 1.457(9) .
C34 H34A 0.96 .
C34 H34B 0.96 .
C34 H34C 0.96 .
