#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/10/2221075.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2221075
loop_
_publ_author_name
'Karaca, Selvi'
'Akkurt, Mehmet'
'Safari, Nasser'
'Amani, Vahid'
'Büyükgüngör, Orhan'
'Abedi, Anita'
_publ_section_title
;Bis[dichlorido(5,5'-dimethyl-2,2'-bipyridine-κ²N,N')gold(III)]
 tetrachloridoaurate(III) dichloridooaurate(I)
;
_journal_coeditor_code           HB2902
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m335
_journal_page_last               m336
_journal_paper_doi               10.1107/S1600536809006436
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Au Cl2 (C12 H12 N2)]2 [Au Cl4] [Au Cl2]'
_chemical_formula_moiety         '2(C12 H12 Au Cl2 N2 +), Au Cl4 -, Au Cl2 -'
_chemical_formula_sum            'C24 H24 Au4 Cl10 N4'
_chemical_formula_weight         1510.86
_chemical_name_systematic
;Bis[dichlorido(5,5'-dimethyl-2,2'-bipyridine-κ²N,N')gold(III)]
tetrachloridoaurate(III)
 dichloridooaurate(I)
;
_space_group_IT_number           2
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.155(4)
_cell_angle_beta                 108.148(4)
_cell_angle_gamma                111.344(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0698(4)
_cell_length_b                   10.0886(4)
_cell_length_c                   11.1678(5)
_cell_measurement_reflns_used    16778
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      1.94
_cell_volume                     894.09(7)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       11
_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            9898
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.129
_exptl_absorpt_correction_T_max  0.341
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.806
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.637
_refine_diff_density_min         -1.909
_refine_ls_extinction_coef       0.0042(5)
_refine_ls_extinction_expression Fc^*^=KFc[1+0.001XFc²Λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0703P)²+0.309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                3193
_reflns_number_total             3651
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2902.cif
_cod_data_source_block           I
_cod_database_code               2221075
_cod_database_fobs_code          2221075
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Au Au1 1.23403(3) 0.77774(3) 0.26312(3) 0.05440(10) Uani . . 1.000
Cl Cl1 1.2859(3) 0.5914(3) 0.1987(3) 0.0790(9) Uani . . 1.000
Cl Cl2 1.5117(3) 0.9173(3) 0.3196(3) 0.0782(9) Uani . . 1.000
N N1 0.9831(9) 0.6658(8) 0.2201(7) 0.060(2) Uani . . 1.000
N N2 1.1693(8) 0.9371(7) 0.3140(6) 0.0528(19) Uani . . 1.000
C C1 0.9039(11) 0.5243(9) 0.1758(9) 0.066(3) Uani . . 1.000
C C2 0.7317(12) 0.4506(10) 0.1500(9) 0.069(3) Uani . . 1.000
C C3 0.6467(11) 0.5303(11) 0.1758(10) 0.076(3) Uani . . 1.000
C C4 0.7298(11) 0.6737(11) 0.2244(10) 0.074(3) Uani . . 1.000
C C5 0.8990(11) 0.7414(9) 0.2443(8) 0.060(3) Uani . . 1.000
C C6 0.6455(15) 0.2922(11) 0.1035(13) 0.093(4) Uani . . 1.000
C C7 1.0005(10) 0.8939(9) 0.2956(8) 0.056(3) Uani . . 1.000
C C8 0.9407(12) 0.9933(11) 0.3240(10) 0.069(3) Uani . . 1.000
C C9 1.0501(13) 1.1320(11) 0.3714(11) 0.076(3) Uani . . 1.000
C C10 1.2194(13) 1.1753(9) 0.3894(10) 0.070(3) Uani . . 1.000
C C11 1.2737(11) 1.0742(9) 0.3607(8) 0.060(3) Uani . . 1.000
C C12 1.3426(14) 1.3307(10) 0.4439(12) 0.082(4) Uani . . 1.000
Au Au2 0.00000 0.00000 0.00000 0.0681(2) Uani . . 1.000
Cl Cl3 0.2497(5) -0.0056(5) 0.0129(5) 0.1187(16) Uani . . 1.000
Cl Cl4 0.1272(6) 0.2391(3) 0.0717(3) 0.1093(12) Uani . . 1.000
Au Au3 1.00000 0.50000 0.50000 0.0654(2) Uani . . 1.000
Cl Cl5 1.2288(4) 0.7061(3) 0.5439(3) 0.0836(7) Uiso . . 1.000
H H1 0.96620 0.47370 0.16190 0.0790 Uiso calc R 1.000
H H3 0.53150 0.48610 0.16010 0.0910 Uiso calc R 1.000
H H4 0.67160 0.72540 0.24380 0.0880 Uiso calc R 1.000
H H6A 0.62170 0.24230 0.17190 0.1400 Uiso calc R 1.000
H H6B 0.71750 0.25990 0.07430 0.1400 Uiso calc R 1.000
H H6C 0.54210 0.27280 0.03460 0.1400 Uiso calc R 1.000
H H8 0.82660 0.96600 0.31100 0.0820 Uiso calc R 1.000
H H9 1.00990 1.19880 0.39200 0.0910 Uiso calc R 1.000
H H11 1.38780 1.10100 0.37400 0.0730 Uiso calc R 1.000
H H12A 1.38440 1.34120 0.53520 0.1240 Uiso calc R 1.000
H H12B 1.28570 1.39460 0.41790 0.1240 Uiso calc R 1.000
H H12C 1.43510 1.35400 0.41270 0.1240 Uiso calc R 1.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
15 -20 -11 0.0662
-1 1 1 0.0538
-14 23 3 0.2822
6 -26 11 0.2257
-18 -3 1 0.1764
23 -8 -5 0.3584
27 -26 -23 0.0784
7 -8 -15 0.1290
-17 12 12 0.1032
-11 0 18 0.2064
30 1 -24 0.3444
-16 10 25 0.1342
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Au1 Cl2 . . . 89.07(11) n
Cl1 Au1 N1 . . . 95.5(2) n
Cl1 Au1 N2 . . . 175.8(2) n
Cl2 Au1 N1 . . . 175.3(2) n
Cl2 Au1 N2 . . . 95.0(2) n
N1 Au1 N2 . . . 80.5(3) n
Cl3 Au2 Cl4 2_555 . 2_555 89.95(19) n
Cl3 Au2 Cl4 . . 2_555 90.05(19) n
Cl3 Au2 Cl4 . . . 89.95(19) n
Cl3 Au2 Cl3 . . 2_555 180.00 n
Cl3 Au2 Cl4 2_555 . . 90.05(19) n
Cl4 Au2 Cl4 . . 2_555 180.00 n
Cl5 Au3 Cl5 . . 2_766 180.00 n
Au1 N1 C1 . . . 124.0(7) n
Au1 N1 C5 . . . 115.3(6) n
C1 N1 C5 . . . 120.7(9) n
Au1 N2 C11 . . . 126.2(7) n
Au1 N2 C7 . . . 113.9(5) n
C7 N2 C11 . . . 120.0(8) n
N1 C1 C2 . . . 122.3(10) n
C3 C2 C6 . . . 121.8(11) no
C1 C2 C3 . . . 116.3(9) no
C1 C2 C6 . . . 121.8(10) no
C2 C3 C4 . . . 120.9(10) no
C3 C4 C5 . . . 120.1(10) no
N1 C5 C4 . . . 119.7(8) n
N1 C5 C7 . . . 115.4(9) n
C4 C5 C7 . . . 124.8(9) no
N2 C7 C5 . . . 115.0(8) n
N2 C7 C8 . . . 119.3(8) n
C5 C7 C8 . . . 125.8(9) no
C7 C8 C9 . . . 119.4(11) no
C8 C9 C10 . . . 121.3(11) no
C11 C10 C12 . . . 121.1(11) no
C9 C10 C11 . . . 117.6(9) no
C9 C10 C12 . . . 121.3(10) no
N2 C11 C10 . . . 122.5(10) n
C2 C1 H1 . . . 119.00 no
N1 C1 H1 . . . 119.00 no
C2 C3 H3 . . . 120.00 no
C4 C3 H3 . . . 120.00 no
C3 C4 H4 . . . 120.00 no
C5 C4 H4 . . . 120.00 no
C2 C6 H6A . . . 109.00 no
C2 C6 H6B . . . 109.00 no
C2 C6 H6C . . . 109.00 no
H6B C6 H6C . . . 109.00 no
H6A C6 H6B . . . 109.00 no
H6A C6 H6C . . . 109.00 no
C7 C8 H8 . . . 120.00 no
C9 C8 H8 . . . 120.00 no
C10 C9 H9 . . . 119.00 no
C8 C9 H9 . . . 119.00 no
N2 C11 H11 . . . 119.00 no
C10 C11 H11 . . . 119.00 no
C10 C12 H12A . . . 110.00 no
C10 C12 H12B . . . 109.00 no
C10 C12 H12C . . . 109.00 no
H12A C12 H12B . . . 109.00 no
H12A C12 H12C . . . 109.00 no
H12B C12 H12C . . . 109.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 N1 . . 2.028(9) yes
Au1 N2 . . 2.027(7) yes
Au1 Cl1 . . 2.252(3) yes
Au1 Cl2 . . 2.262(3) yes
Au2 Cl4 . 2_555 2.261(3) no
Au2 Cl3 . 2_555 2.246(5) no
Au2 Cl3 . . 2.246(5) yes
Au2 Cl4 . . 2.261(3) yes
Au3 Cl5 . 2_766 2.248(3) no
Au3 Cl5 . . 2.248(3) yes
N1 C1 . . 1.343(12) n
N1 C5 . . 1.334(13) n
N2 C7 . . 1.375(13) n
N2 C11 . . 1.339(11) n
C1 C2 . . 1.393(15) no
C2 C3 . . 1.380(16) no
C2 C6 . . 1.496(14) no
C3 C4 . . 1.369(15) no
C4 C5 . . 1.375(15) no
C5 C7 . . 1.466(12) no
C7 C8 . . 1.375(15) no
C8 C9 . . 1.362(15) no
C9 C10 . . 1.380(18) no
C10 C11 . . 1.355(15) no
C10 C12 . . 1.530(14) no
C1 H1 . . 0.9300 no
C3 H3 . . 0.9300 no
C4 H4 . . 0.9300 no
C6 H6B . . 0.9600 no
C6 H6A . . 0.9600 no
C6 H6C . . 0.9600 no
C8 H8 . . 0.9300 no
C9 H9 . . 0.9300 no
C11 H11 . . 0.9300 no
C12 H12C . . 0.9600 no
C12 H12A . . 0.9600 no
C12 H12B . . 0.9600 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Au1 Cl3 3.588(5) . 1_665 no
Au1 Cl5 3.243(3) . . no
Au2 C7 3.490(8) . 2_665 no
Au2 C7 3.490(8) . 1_445 no
Au3 C1 3.486(9) . . no
Au3 C1 3.486(9) . 2_766 no
Cl1 Cl4 3.394(4) . 1_655 no
Cl1 N1 3.173(9) . . no
Cl1 C1 3.203(11) . . no
Cl1 Cl2 3.166(4) . . no
Cl1 C3 3.625(12) . 1_655 no
Cl2 N2 3.165(9) . . no
Cl2 C11 3.233(11) . . no
Cl2 Cl1 3.166(4) . . no
Cl2 C11 3.476(9) . 2_876 no
Cl2 Cl5 3.650(4) . 2_876 no
Cl3 C6 3.564(14) . . no
Cl3 C8 3.644(12) . 2_665 no
Cl3 Cl4 3.185(7) . . no
Cl3 Au1 3.588(5) . 1_445 no
Cl3 Cl4 3.188(7) . 2_555 no
Cl4 Cl3 3.188(7) . 2_555 no
Cl4 C10 3.513(11) . 1_445 no
Cl4 C5 3.477(9) . 2_665 no
Cl4 Cl3 3.185(7) . . no
Cl4 Cl1 3.394(4) . 1_455 no
Cl4 N1 3.367(8) . 2_665 no
Cl5 Au1 3.243(3) . . no
Cl5 Cl2 3.650(4) . 2_876 no
Cl1 H4 3.1200 . 1_655 no
Cl1 H1 2.5900 . . no
Cl1 H3 2.9300 . 1_655 no
Cl2 H8 2.7500 . 1_655 no
Cl2 H11 2.6400 . . no
Cl2 H4 3.0500 . 1_655 no
Cl3 H6C 3.0200 . . no
Cl3 H6B 2.8700 . 2_655 no
Cl5 H11 3.1200 . 2_876 no
Cl5 H6A 2.9900 . 2_766 no
Cl5 H9 2.9300 . 2_776 no
N1 Cl4 3.367(8) . 2_665 no
N1 N2 2.619(10) . . no
N1 C7 2.368(12) . . no
N1 Cl1 3.173(9) . . no
N2 Cl2 3.165(9) . . no
N2 N1 2.619(10) . . no
N2 C5 2.396(12) . . no
C1 Au3 3.486(9) . . no
C1 Au3 3.486(9) . . no
C3 Cl1 3.625(12) . 1_455 no
C5 Cl4 3.477(9) . 2_665 no
C6 Cl3 3.564(14) . . no
C7 Au2 3.490(8) . 2_665 no
C7 Au2 3.490(8) . 1_665 no
C8 Cl3 3.644(12) . 2_665 no
C10 Cl4 3.513(11) . 1_665 no
C11 Cl2 3.476(9) . 2_876 no
C12 C12 3.448(15) . 2_886 no
C4 H8 2.8100 . . no
C8 H4 2.7900 . . no
H1 Cl1 2.5900 . . no
H1 H6B 2.3900 . . no
H3 Cl1 2.9300 . 1_455 no
H3 H6C 2.5900 . . no
H4 C8 2.7900 . . no
H4 Cl1 3.1200 . 1_455 no
H4 Cl2 3.0500 . 1_455 no
H4 H8 2.2800 . . no
H6A Cl5 2.9900 . 2_766 no
H6B H1 2.3900 . . no
H6B Cl3 2.8700 . 2_655 no
H6C H3 2.5900 . . no
H6C Cl3 3.0200 . . no
H8 H4 2.2800 . . no
H8 C4 2.8100 . . no
H8 Cl2 2.7500 . 1_455 no
H9 H12B 2.4800 . . no
H9 Cl5 2.9300 . 2_776 no
H11 Cl2 2.6400 . . no
H11 H12C 2.4300 . . no
H11 Cl5 3.1200 . 2_876 no
H12B H9 2.4800 . . no
H12C H11 2.4300 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1 Cl1 . 0.93 2.59 3.203(11) 124 yes
C8 H8 Cl2 1_455 0.93 2.75 3.666(12) 169 yes
C11 H11 Cl2 . 0.93 2.64 3.233(11) 122 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cl1 Au1 N1 C1 . . . . 3.4(7) no
N2 Au1 N1 C1 . . . . -177.7(8) no
Cl1 Au1 N1 C5 . . . . -179.5(6) no
N2 Au1 N1 C5 . . . . -0.7(6) no
Cl2 Au1 N2 C7 . . . . -179.0(5) no
N1 Au1 N2 C7 . . . . 0.0(6) no
Cl2 Au1 N2 C11 . . . . 1.5(7) no
N1 Au1 N2 C11 . . . . -179.5(7) no
Au1 N1 C1 C2 . . . . 178.6(7) no
C5 N1 C1 C2 . . . . 1.7(14) no
Au1 N1 C5 C4 . . . . -176.8(7) no
C1 N1 C5 C4 . . . . 0.4(13) no
Au1 N1 C5 C7 . . . . 1.2(10) no
C1 N1 C5 C7 . . . . 178.4(8) no
Au1 N2 C11 C10 . . . . 178.3(7) no
C7 N2 C11 C10 . . . . -1.1(13) no
Au1 N2 C7 C8 . . . . -178.6(7) no
Au1 N2 C7 C5 . . . . 0.6(9) no
C11 N2 C7 C5 . . . . -179.9(7) no
C11 N2 C7 C8 . . . . 0.9(12) no
N1 C1 C2 C3 . . . . -1.7(14) no
N1 C1 C2 C6 . . . . -178.6(10) no
C6 C2 C3 C4 . . . . 176.7(10) no
C1 C2 C3 C4 . . . . -0.2(15) no
C2 C3 C4 C5 . . . . 2.1(16) no
C3 C4 C5 C7 . . . . 180.0(9) no
C3 C4 C5 N1 . . . . -2.2(14) no
C4 C5 C7 N2 . . . . 176.7(8) no
C4 C5 C7 C8 . . . . -4.2(15) no
N1 C5 C7 N2 . . . . -1.2(11) no
N1 C5 C7 C8 . . . . 177.9(9) no
C5 C7 C8 C9 . . . . 180.0(9) no
N2 C7 C8 C9 . . . . -0.9(14) no
C7 C8 C9 C10 . . . . 1.1(16) no
C8 C9 C10 C11 . . . . -1.3(16) no
C8 C9 C10 C12 . . . . -179.4(10) no
C12 C10 C11 N2 . . . . 179.4(9) no
C9 C10 C11 N2 . . . . 1.3(14) no
