#------------------------------------------------------------------------------
#$Date: 2019-11-23 23:46:20 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/21/7702135.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_7702135
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         'C40 H16 Au2 Cl20 Cu2 N8, 2 (C H2 Cl2)'
_chemical_formula_sum            'C42 H20 Au2 Cl24 Cu2 N8'
_chemical_formula_weight         2008.47
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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             2017-05-18T13:05:46-00:00
_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                90
_cell_angle_beta                 114.432(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.2696(6)
_cell_length_b                   9.3366(4)
_cell_length_c                   19.6855(8)
_cell_measurement_reflns_used    6229
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.6
_cell_measurement_wavelength     0.71073
_cell_volume                     2889.8(2)
_computing_cell_refinement       difmap
_computing_data_collection       direct
_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      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_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      0.051622
_diffrn_orient_matrix_UB_12      0.035083
_diffrn_orient_matrix_UB_13      0.0433
_diffrn_orient_matrix_UB_21      0.036708
_diffrn_orient_matrix_UB_22      -0.034512
_diffrn_orient_matrix_UB_23      -0.024798
_diffrn_orient_matrix_UB_31      -0.005721
_diffrn_orient_matrix_UB_32      0.09513
_diffrn_orient_matrix_UB_33      -0.024965
_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  0.0582
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23725
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         0.41
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.94
_exptl_absorpt_correction_T_max  0.4996
_exptl_absorpt_correction_T_min  0.4827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.685
_refine_diff_density_min         -1.317
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6595
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0346
_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)+(0.0296P)²+11.5290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         0
_reflns_number_gt                5315
_reflns_number_total             6595
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02229h2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7702135
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Au Au 0.56437(2) 0.32435(2) 0.17901(2) 0.01095(6) Uani 1 1 d . .
Cu Cu 0.58882(4) 0.51565(7) 0.07653(3) 0.01498(14) Uani 1 1 d . .
C1 C 0.6932(3) 0.3301(5) 0.2344(3) 0.0118(10) Uani 1 1 d D U
C2 C 0.7464(3) 0.2322(5) 0.2196(3) 0.0131(10) Uani 1 1 d D U
C3 C 0.8347(3) 0.2321(5) 0.2575(3) 0.0147(10) Uani 1 1 d D U
C4 C 0.8741(3) 0.3319(5) 0.3135(3) 0.0181(11) Uani 1 1 d D U
C5 C 0.8246(3) 0.4288(5) 0.3323(3) 0.0177(11) Uani 1 1 d D U
C6 C 0.7367(3) 0.4268(5) 0.2923(3) 0.0138(10) Uani 1 1 d D U
Cl1 Cl 0.69904(8) 0.10277(13) 0.15184(7) 0.0173(3) Uani 1 1 d D .
Cl2 Cl 0.89608(8) 0.11107(14) 0.23456(8) 0.0225(3) Uani 1 1 d D .
Cl3 Cl 0.98402(8) 0.33855(16) 0.35935(8) 0.0272(3) Uani 1 1 d D .
Cl4 Cl 0.87253(9) 0.55010(15) 0.40346(8) 0.0271(3) Uani 1 1 d D .
Cl5 Cl 0.67705(8) 0.55472(13) 0.31422(7) 0.0178(3) Uani 1 1 d D .
C11 C 0.4347(3) 0.3171(5) 0.1271(3) 0.0121(10) Uani 1 1 d D U
C12 C 0.3832(3) 0.4034(5) 0.1495(3) 0.0120(10) Uani 1 1 d D U
C13 C 0.2953(3) 0.4134(5) 0.1109(3) 0.0123(10) Uani 1 1 d D U
C14 C 0.2543(3) 0.3302(5) 0.0476(3) 0.0121(10) Uani 1 1 d D U
C15 C 0.3019(3) 0.2344(5) 0.0258(3) 0.0139(10) Uani 1 1 d D U
C16 C 0.3898(3) 0.2338(5) 0.0637(3) 0.0120(10) Uani 1 1 d D U
Cl6 Cl 0.42953(7) 0.49694(13) 0.23382(7) 0.0162(3) Uani 1 1 d D .
Cl7 Cl 0.23647(7) 0.53025(13) 0.13918(7) 0.0169(3) Uani 1 1 d D .
Cl8 Cl 0.14572(7) 0.34407(13) -0.00381(7) 0.0167(3) Uani 1 1 d D .
Cl9 Cl 0.24903(8) 0.11673(13) -0.04631(7) 0.0176(3) Uani 1 1 d D .
Cl10 Cl 0.44722(8) 0.12061(14) 0.03115(8) 0.0202(3) Uani 1 1 d D .
N21 N 0.5865(3) 0.3850(4) -0.0048(2) 0.0142(9) Uani 1 1 d . U
N22 N 0.5137(3) 0.3758(4) -0.0686(2) 0.0128(9) Uani 1 1 d . U
C23 C 0.5138(3) 0.2974(5) -0.1248(3) 0.0144(10) Uani 1 1 d . U
H23 H 0.4641 0.294 -0.1684 0.017 Uiso 1 1 calc R U
C24 C 0.5835(3) 0.2199(5) -0.1224(3) 0.0177(11) Uani 1 1 d . U
H24 H 0.5809 0.1638 -0.1624 0.021 Uiso 1 1 calc R U
C25 C 0.6561(3) 0.2303(6) -0.0584(3) 0.0194(11) Uani 1 1 d . U
H25 H 0.7051 0.1816 -0.0535 0.023 Uiso 1 1 calc R U
C26 C 0.6552(3) 0.3149(5) -0.0012(3) 0.0173(11) Uani 1 1 d . U
H26 H 0.705 0.3231 0.0421 0.021 Uiso 1 1 calc R U
N31 N 0.7054(3) 0.6009(4) 0.1365(2) 0.0152(9) Uani 1 1 d . U
N32 N 0.7710(3) 0.5264(5) 0.1337(2) 0.0170(9) Uani 1 1 d . U
C33 C 0.8495(3) 0.5679(6) 0.1768(3) 0.0191(11) Uani 1 1 d . U
H33 H 0.8943 0.5176 0.1735 0.023 Uiso 1 1 calc R U
C34 C 0.8692(3) 0.6820(6) 0.2269(3) 0.0215(12) Uani 1 1 d . U
H34 H 0.9252 0.706 0.2573 0.026 Uiso 1 1 calc R U
C35 C 0.8025(3) 0.7564(6) 0.2290(3) 0.0200(11) Uani 1 1 d . U
H35 H 0.811 0.8337 0.2611 0.024 Uiso 1 1 calc R U
C36 C 0.7215(3) 0.7125(5) 0.1813(3) 0.0152(11) Uani 1 1 d . U
H36 H 0.6756 0.7651 0.1808 0.018 Uiso 1 1 calc R U
C41 C 1.0505(3) 0.8068(6) 0.4718(3) 0.0234(12) Uani 1 1 d . .
H41A H 1.0851 0.8654 0.5142 0.028 Uiso 1 1 calc R U
H41B H 1.0161 0.744 0.4873 0.028 Uiso 1 1 calc R U
Cl11 Cl 0.98364(8) 0.91785(15) 0.39865(8) 0.0255(3) Uani 1 1 d . .
Cl12 Cl 1.11701(10) 0.70313(19) 0.44353(10) 0.0419(4) Uani 1 1 d . .
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 177.87(18) . .
C1 Au Cu 85.03(13) . .
C11 Au Cu 96.83(13) . .
N22 Cu N21 121.67(16) 3_665 .
N22 Cu N31 118.87(17) 3_665 .
N21 Cu N31 113.06(17) . .
N22 Cu Au 89.27(12) 3_665 .
N21 Cu Au 102.97(12) . .
N31 Cu Au 103.64(12) . .
C6 C1 C2 114.2(4) . .
C6 C1 Au 123.5(3) . .
C2 C1 Au 122.3(3) . .
C3 C2 C1 123.6(4) . .
C3 C2 Cl1 118.3(4) . .
C1 C2 Cl1 118.1(4) . .
C4 C3 C2 119.5(4) . .
C4 C3 Cl2 119.6(4) . .
C2 C3 Cl2 120.9(4) . .
C3 C4 C5 119.6(5) . .
C3 C4 Cl3 120.6(4) . .
C5 C4 Cl3 119.8(4) . .
C6 C5 C4 119.1(5) . .
C6 C5 Cl4 120.9(4) . .
C4 C5 Cl4 120.1(4) . .
C5 C6 C1 124.0(4) . .
C5 C6 Cl5 117.9(4) . .
C1 C6 Cl5 118.0(4) . .
C12 C11 C16 114.3(4) . .
C12 C11 Au 122.1(3) . .
C16 C11 Au 123.5(3) . .
C13 C12 C11 123.9(4) . .
C13 C12 Cl6 116.9(3) . .
C11 C12 Cl6 119.0(4) . .
C14 C13 C12 119.3(4) . .
C14 C13 Cl7 119.4(4) . .
C12 C13 Cl7 121.3(4) . .
C13 C14 C15 119.1(4) . .
C13 C14 Cl8 120.7(3) . .
C15 C14 Cl8 120.2(4) . .
C16 C15 C14 119.3(4) . .
C16 C15 Cl9 122.0(4) . .
C14 C15 Cl9 118.7(4) . .
C15 C16 C11 123.8(4) . .
C15 C16 Cl10 117.9(4) . .
C11 C16 Cl10 118.3(4) . .
C26 N21 N22 118.7(4) . .
C26 N21 Cu 122.3(4) . .
N22 N21 Cu 118.8(3) . .
C23 N22 N21 119.0(4) . .
C23 N22 Cu 121.5(3) . 3_665
N21 N22 Cu 119.5(3) . 3_665
N22 C23 C24 124.0(5) . .
N22 C23 H23 118 . .
C24 C23 H23 118 . .
C25 C24 C23 116.5(5) . .
C25 C24 H24 121.7 . .
C23 C24 H24 121.7 . .
C24 C25 C26 118.6(5) . .
C24 C25 H25 120.7 . .
C26 C25 H25 120.7 . .
N21 C26 C25 123.2(5) . .
N21 C26 H26 118.4 . .
C25 C26 H26 118.4 . .
C36 N31 N32 119.1(4) . .
C36 N31 Cu 125.7(3) . .
N32 N31 Cu 114.9(3) . .
C33 N32 N31 118.5(4) . .
N32 C33 C34 124.2(5) . .
N32 C33 H33 117.9 . .
C34 C33 H33 117.9 . .
C35 C34 C33 116.7(5) . .
C35 C34 H34 121.7 . .
C33 C34 H34 121.7 . .
C34 C35 C36 117.3(5) . .
C34 C35 H35 121.4 . .
C36 C35 H35 121.4 . .
N31 C36 C35 124.2(5) . .
N31 C36 H36 117.9 . .
C35 C36 H36 117.9 . .
Cl12 C41 Cl11 111.0(3) . .
Cl12 C41 H41A 109.4 . .
Cl11 C41 H41A 109.4 . .
Cl12 C41 H41B 109.4 . .
Cl11 C41 H41B 109.4 . .
H41A C41 H41B 108 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au C1 2.033(5) .
Au C11 2.043(5) .
Au Cu 2.8536(7) .
Cu N22 1.990(4) 3_665
Cu N21 2.000(4) .
Cu N31 2.028(4) .
C1 C6 1.403(6) .
C1 C2 1.409(6) .
C2 C3 1.394(6) .
C2 Cl1 1.734(5) .
C3 C4 1.388(7) .
C3 Cl2 1.732(5) .
C4 C5 1.395(7) .
C4 Cl3 1.733(5) .
C5 C6 1.393(7) .
C5 Cl4 1.724(5) .
C6 Cl5 1.744(5) .
C11 C12 1.401(6) .
C11 C16 1.402(6) .
C12 C13 1.391(6) .
C12 Cl6 1.748(5) .
C13 C14 1.390(6) .
C13 Cl7 1.732(5) .
C14 C15 1.398(6) .
C14 Cl8 1.728(5) .
C15 C16 1.386(6) .
C15 Cl9 1.727(5) .
C16 Cl10 1.742(5) .
N21 C26 1.331(6) .
N21 N22 1.362(6) .
N22 C23 1.327(6) .
N22 Cu 1.990(4) 3_665
C23 C24 1.389(7) .
C23 H23 0.93 .
C24 C25 1.363(7) .
C24 H24 0.93 .
C25 C26 1.382(7) .
C25 H25 0.93 .
C26 H26 0.93 .
N31 C36 1.318(6) .
N31 N32 1.351(6) .
N32 C33 1.325(7) .
C33 C34 1.394(7) .
C33 H33 0.93 .
C34 C35 1.361(7) .
C34 H34 0.93 .
C35 C36 1.386(7) .
C35 H35 0.93 .
C36 H36 0.93 .
C41 Cl12 1.758(6) .
C41 Cl11 1.763(6) .
C41 H41A 0.97 .
C41 H41B 0.97 .
