#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/93/2219349.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_2219349
loop_
_publ_author_name
'Yıldırım, Sema Öztürk'
'Akkurt, Mehmet'
'Safari, Nasser'
'Amani, Vahid'
'McKee, Vickie'
'Abedi, Anita'
'Khavasi, Hamid Reza'
_publ_section_title
;Dichlorido(4,4'-di-tert-butyl-2,2'-bipyridine-κ²N,N')gold(III)
 tetrachloridoaurate(III) acetonitrile solvate
;
_journal_coeditor_code           HB2776
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1189
_journal_page_last               m1190
_journal_paper_doi               10.1107/S1600536808025646
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Au Cl2 (C9 H12 N1)2] [Au Cl4], C2 H3 N'
_chemical_formula_moiety         'C18 H24 Au Cl2 N2 +, Au Cl4 -, C2 H3 N'
_chemical_formula_sum            'C20 H27 Au2 Cl6 N3'
_chemical_formula_weight         916.09
_chemical_name_systematic
;
Dichlorido(4,4'-di-tert-butyl-2,2'-bipyridine-
κ²N,N')gold(III) tetrachloroaurate(III) acetonitrile
solvate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.151(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.7880(9)
_cell_length_b                   14.2270(19)
_cell_length_c                   14.1330(19)
_cell_measurement_reflns_used    2450
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.80
_cell_measurement_theta_min      2.86
_cell_volume                     1354.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14949
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        29.45
_diffrn_reflns_theta_max         29.45
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.426
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.595
_refine_diff_density_min         -1.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0318P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                2860
_reflns_number_total             3888
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2776.cif
_cod_data_source_block           I
_cod_original_cell_volume        1354.3(3)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2219349
_cod_database_fobs_code          2219349
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
3 -x,-y,-z
4 x,1/2-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 0.23789(4) 0.25000 -0.04727(2) 0.02410(10) Uani . . 1.000
Cl Cl1 0.2075(2) 0.13933(12) -0.16278(11) 0.0366(5) Uani . . 1.000
N N1 0.2670(6) 0.3421(3) 0.0624(3) 0.0238(14) Uani . . 1.000
C C1 0.3143(8) 0.3571(4) 0.2320(4) 0.0258(17) Uani . . 1.000
C C2 0.2920(7) 0.3000(4) 0.1509(4) 0.0222(16) Uani . . 1.000
C C3 0.2636(8) 0.4365(4) 0.0544(4) 0.0286(17) Uani . . 1.000
C C4 0.2861(8) 0.4940(4) 0.1338(4) 0.0303(17) Uani . . 1.000
C C5 0.3113(8) 0.4559(4) 0.2252(4) 0.0277(17) Uani . . 1.000
C C6 0.3361(8) 0.5158(4) 0.3150(4) 0.0287(17) Uani . . 1.000
C C7 0.5416(9) 0.4930(4) 0.3701(4) 0.0345(19) Uani . . 1.000
C C8 0.1694(9) 0.4913(4) 0.3758(4) 0.0333(19) Uani . . 1.000
C C9 0.3254(9) 0.6207(4) 0.2926(5) 0.035(2) Uani . . 1.000
N N2 0.3784(17) 0.25000 0.4696(8) 0.066(4) Uani . . 1.000
C C10 0.104(2) 0.25000 0.5775(11) 0.087(6) Uani . . 1.000
C C11 0.2608(17) 0.25000 0.5153(9) 0.049(4) Uani . . 1.000
Au Au2 0.79109(4) 0.25000 0.14539(2) 0.02580(10) Uani . . 1.000
Cl Cl2 0.8353(4) 0.25000 0.30734(16) 0.0402(8) Uani . . 1.000
Cl Cl3 0.7908(2) 0.40938(11) 0.14566(12) 0.0363(5) Uani . . 1.000
Cl Cl4 0.7455(3) 0.25000 -0.01937(17) 0.0364(7) Uani . . 1.000
H H1 0.33140 0.32920 0.29200 0.0310 Uiso calc R 1.000
H H3 0.24570 0.46360 -0.00600 0.0340 Uiso calc R 1.000
H H4 0.28430 0.55890 0.12610 0.0360 Uiso calc R 1.000
H H7A 0.64220 0.50110 0.32870 0.0520 Uiso calc R 1.000
H H7B 0.54290 0.42920 0.39220 0.0520 Uiso calc R 1.000
H H7C 0.56740 0.53460 0.42370 0.0520 Uiso calc R 1.000
H H8A 0.18300 0.52950 0.43220 0.0500 Uiso calc R 1.000
H H8B 0.17890 0.42610 0.39360 0.0500 Uiso calc R 1.000
H H8C 0.04260 0.50290 0.33950 0.0500 Uiso calc R 1.000
H H9A 0.43180 0.63750 0.25710 0.0520 Uiso calc R 1.000
H H9B 0.33720 0.65570 0.35110 0.0520 Uiso calc R 1.000
H H9C 0.20060 0.63480 0.25560 0.0520 Uiso calc R 1.000
H H10A 0.07320 0.18640 0.59320 0.1300 Uiso calc . 0.500
H H10B -0.01270 0.27970 0.54530 0.1300 Uiso calc . 0.500
H H10C 0.14820 0.28390 0.63500 0.1300 Uiso calc . 0.500
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_
_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_3
_geom_angle
_geom_angle_publ_flag
Cl1 Au1 N1 . . 176.24(13) n
Cl1 Au1 Cl1 . 4_555 88.38(6) n
Cl1 Au1 N1 . 4_555 95.38(13) n
Cl1 Au1 N1 4_555 . 95.38(13) n
N1 Au1 N1 . 4_555 80.86(17) n
Cl1 Au1 N1 4_555 4_555 176.24(13) n
Cl2 Au2 Cl3 . 4_555 89.91(4) n
Cl2 Au2 Cl3 . . 89.91(4) n
Cl2 Au2 Cl4 . . 179.90(8) n
Cl3 Au2 Cl4 4_555 . 90.10(4) n
Cl3 Au2 Cl4 . . 90.10(4) n
Cl3 Au2 Cl3 . 4_555 179.77(6) n
Au1 N1 C2 . . 113.8(3) n
Au1 N1 C3 . . 125.7(4) n
C2 N1 C3 . . 120.5(5) n
C2 C1 C5 . . 121.7(5) no
C1 C2 C2 . 4_555 125.5(5) no
N1 C2 C2 . 4_555 115.8(5) n
N1 C2 C1 . . 118.7(5) n
N1 C3 C4 . . 121.5(5) n
C3 C4 C5 . . 120.8(5) no
C1 C5 C6 . . 120.2(5) no
C1 C5 C4 . . 116.8(5) no
C4 C5 C6 . . 123.0(5) no
C8 C6 C9 . . 108.5(5) no
C5 C6 C7 . . 107.6(4) no
C5 C6 C8 . . 109.0(5) no
C5 C6 C9 . . 112.2(5) no
C7 C6 C8 . . 110.5(5) no
C7 C6 C9 . . 109.1(5) no
C5 C1 H1 . . 119.00 no
C2 C1 H1 . . 119.00 no
N1 C3 H3 . . 119.00 no
C4 C3 H3 . . 119.00 no
C5 C4 H4 . . 120.00 no
C3 C4 H4 . . 120.00 no
C6 C7 H7B . . 109.00 no
C6 C7 H7A . . 109.00 no
H7A C7 H7C . . 109.00 no
C6 C7 H7C . . 109.00 no
H7A C7 H7B . . 109.00 no
H7B C7 H7C . . 109.00 no
C6 C8 H8C . . 110.00 no
C6 C8 H8A . . 109.00 no
C6 C8 H8B . . 109.00 no
H8A C8 H8B . . 109.00 no
H8A C8 H8C . . 109.00 no
H8B C8 H8C . . 109.00 no
H9A C9 H9B . . 109.00 no
H9A C9 H9C . . 110.00 no
H9B C9 H9C . . 110.00 no
C6 C9 H9A . . 109.00 no
C6 C9 H9B . . 109.00 no
C6 C9 H9C . . 109.00 no
N2 C11 C10 . . 179.5(14) yes
C11 C10 H10C . 4_555 110.00 no
C11 C10 H10A . . 110.00 no
C11 C10 H10B . . 110.00 no
C11 C10 H10C . . 110.00 no
C11 C10 H10A . 4_555 110.00 no
C11 C10 H10B . 4_555 110.00 no
H10A C10 H10B 4_555 . 60.00 no
H10B C10 H10B . 4_555 52.00 no
H10B C10 H10C . 4_555 141.00 no
H10A C10 H10C 4_555 . 52.00 no
H10B C10 H10C 4_555 . 141.00 no
H10C C10 H10C . 4_555 60.00 no
H10A C10 H10B 4_555 4_555 109.00 no
H10A C10 H10C 4_555 4_555 109.00 no
H10B C10 H10C 4_555 4_555 109.00 no
H10A C10 H10B . . 109.00 no
H10A C10 H10C . . 109.00 no
H10A C10 H10A . 4_555 141.00 no
H10A C10 H10B . 4_555 60.00 no
H10A C10 H10C . 4_555 52.00 no
H10B C10 H10C . . 109.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 Cl1 . 2.2590(17) yes
Au1 N1 . 2.020(4) yes
Au1 Cl1 4_555 2.2590(17) n
Au1 N1 4_555 2.020(4) n
Au2 Cl2 . 2.271(2) yes
Au2 Cl3 . 2.2675(16) yes
Au2 Cl4 . 2.311(2) yes
Au2 Cl3 4_555 2.2675(16) n
N1 C3 . 1.348(7) n
N1 C2 . 1.378(7) n
N2 C11 . 1.088(17) n
C1 C5 . 1.409(8) no
C1 C2 . 1.398(8) no
C2 C2 4_555 1.423(8) no
C3 C4 . 1.382(8) no
C4 C5 . 1.392(8) no
C5 C6 . 1.521(8) no
C6 C8 . 1.544(8) no
C6 C9 . 1.526(8) no
C6 C7 . 1.545(8) no
C1 H1 . 0.9300 no
C3 H3 . 0.9300 no
C4 H4 . 0.9300 no
C7 H7B . 0.9600 no
C7 H7A . 0.9600 no
C7 H7C . 0.9600 no
C8 H8A . 0.9600 no
C8 H8C . 0.9600 no
C8 H8B . 0.9600 no
C9 H9B . 0.9600 no
C9 H9C . 0.9600 no
C9 H9A . 0.9600 no
C10 C11 . 1.462(19) no
C10 H10B 4_555 0.9600 no
C10 H10C 4_555 0.9600 no
C10 H10A 4_555 0.9600 no
C10 H10A . 0.9600 no
C10 H10B . 0.9600 no
C10 H10C . 0.9600 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
C3 H3 Cl3 3_665 0.93 2.66 3.561(6) 162 yes
C3 H3 Cl1 4_555 0.93 2.64 3.231(6) 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_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cl1 Au1 N1 C2 4_555 . . -179.5(3) no
Cl1 Au1 N1 C3 4_555 . . 0.5(4) no
N1 Au1 N1 C2 4_555 . . 0.5(3) no
N1 Au1 N1 C3 4_555 . . -179.6(4) no
Au1 N1 C2 C1 . . . 179.8(4) no
Au1 N1 C2 C2 . . 4_555 -0.4(5) no
C3 N1 C2 C1 . . . -0.2(7) no
C3 N1 C2 C2 . . 4_555 179.6(5) no
Au1 N1 C3 C4 . . . -179.6(4) no
C2 N1 C3 C4 . . . 0.4(8) no
C5 C1 C2 N1 . . . 0.2(8) no
C5 C1 C2 C2 . . 4_555 -179.6(5) no
C2 C1 C5 C4 . . . -0.3(8) no
C2 C1 C5 C6 . . . -180.0(5) no
N1 C2 C2 N1 . 4_555 4_555 0.0(6) no
N1 C2 C2 C1 . 4_555 4_555 -179.8(5) no
C1 C2 C2 N1 . 4_555 4_555 179.8(5) no
C1 C2 C2 C1 . 4_555 4_555 0.0(8) no
N1 C3 C4 C5 . . . -0.6(8) no
C3 C4 C5 C1 . . . 0.6(8) no
C3 C4 C5 C6 . . . -179.8(5) no
C1 C5 C6 C7 . . . 60.9(6) no
C1 C5 C6 C8 . . . -58.9(7) no
C1 C5 C6 C9 . . . -179.1(5) no
C4 C5 C6 C7 . . . -118.7(6) no
C4 C5 C6 C8 . . . 121.4(6) no
C4 C5 C6 C9 . . . 1.3(8) no
