#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/04/2210403.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_2210403
loop_
_publ_author_name
'Zhang, Xiang-Pei'
'Yang, Guang'
'Ng, Seik Weng'
_publ_section_title
;
 4,4'-Bipyridinium tetrachloroaurate(III) chloride
;
_journal_coeditor_code           WM2030
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2018
_journal_page_last               m2020
_journal_paper_doi               10.1107/S1600536806029199
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C10 H10 N2) [Au Cl4] Cl'
_chemical_formula_moiety         'C10 H10 N2 2+, Au Cl4 -, Cl -'
_chemical_formula_sum            'C10 H10 Au Cl5 N2'
_chemical_formula_weight         532.42
_chemical_name_systematic
;
4,4'-Bipyridinium tetrachloroaurate(III) chloride
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8216(5)
_cell_length_b                   12.9012(9)
_cell_length_c                   14.7320(10)
_cell_measurement_reflns_used    2759
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      3.0
_cell_volume                     1486.58(17)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4351
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.777
_exptl_absorpt_correction_T_max  0.222
_exptl_absorpt_correction_T_min  0.105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.97
_refine_diff_density_min         -1.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         891
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.15
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0343P)²+1.1366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.060
_refine_ls_wR_factor_ref         0.061
_reflns_number_gt                794
_reflns_number_total             891
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2030.cif
_cod_data_source_block           I
_cod_original_cell_volume        1486.5(2)
_cod_database_code               2210403
_cod_database_fobs_code          2210403
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Au Au1 0.5000 0.5000 0.5000 0.02877(12) Uani d S 1
Cl Cl1 0.5000 0.5000 0.7500 0.0651(9) Uani d S 1
Cl Cl2 0.3637(2) 0.34371(8) 0.5000 0.0395(3) Uani d S 1
Cl Cl3 0.7566(2) 0.41593(8) 0.5000 0.0454(3) Uani d S 1
N N1 0.5000 0.7322(4) 0.7500 0.0420(10) Uani d SD 1
C C1 0.5665(5) 0.7823(3) 0.8214(3) 0.0421(8) Uani d . 1
C C2 0.5674(5) 0.8880(2) 0.8233(2) 0.0360(7) Uani d . 1
C C3 0.5000 0.9428(4) 0.7500 0.0290(10) Uani d S 1
H H1n 0.5000 0.6663(9) 0.7500 0.07(3) Uiso d SD 1
H H1 0.6120 0.7449 0.8697 0.050 Uiso calc R 1
H H2 0.6125 0.9231 0.8730 0.043 Uiso calc R 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Au1 0.0325(2) 0.0177(2) 0.0361(2) 0.00160(10) 0.000 0.000
Cl1 0.093(2) 0.0132(11) 0.089(2) 0.000 0.000 0.000
Cl2 0.0441(6) 0.0220(5) 0.0526(7) -0.0038(5) 0.000 0.000
Cl3 0.0359(6) 0.0296(6) 0.0707(8) 0.0074(5) 0.000 0.000
N1 0.044(3) 0.015(3) 0.066(4) 0.000 0.011(2) 0.000
C1 0.047(2) 0.026(2) 0.054(2) 0.003(2) 0.004(2) 0.011(2)
C2 0.043(2) 0.025(2) 0.040(2) 0.0010(10) -0.003(2) 0.0040(10)
C3 0.033(3) 0.016(3) 0.037(3) 0.000 0.006(2) 0.000
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 0.0000 0.0000 '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'
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'
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
Cl2 Au1 Cl2 . 9_666 180 yes
Cl2 Au1 Cl3 . . 89.49(4) yes
Cl2 Au1 Cl3 . 9_666 90.51(4) yes
Cl2 Au1 Cl3 9_666 . 90.51(4) ?
Cl2 Au1 Cl3 9_666 9_666 89.49(4) ?
Cl3 Au1 Cl3 . 9_666 180 yes
C1 N1 C1 4_656 . 122.3(5) ?
N1 C1 C2 . . 120.0(4) ?
C1 C2 C3 . . 119.3(4) ?
C2 C3 C2 . 4_656 119.1(5) ?
C2 C3 C3 . 2_675 120.5(2) ?
C2 C3 C3 4_656 2_675 120.5(2) ?
C1 N1 H1n 4_656 . 118.8(3) ?
C1 N1 H1n . . 118.8(3) ?
N1 C1 H1 . . 120.0 ?
C2 C1 H1 . . 120.0 ?
C1 C2 H2 . . 120.4 ?
C3 C2 H2 . . 120.4 ?
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 Cl2 . 2.2810(10) yes
Au1 Cl2 9_666 2.2810(10) ?
Au1 Cl3 . 2.2820(10) yes
Au1 Cl3 9_666 2.2820(10) ?
N1 C1 4_656 1.340(5) ?
N1 C1 . 1.340(5) y
C1 C2 . 1.365(5) y
C2 C3 . 1.394(4) y
C3 C2 4_656 1.394(4) ?
C3 C3 2_675 1.480(10) y
N1 H1n . 0.850(10) y
C1 H1 . 0.93 ?
C2 H2 . 0.93 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1n Cl1 0.850(10) 2.145(12) 2.995(6) 180 no
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_4
_geom_torsion
C1 N1 C1 C2 4_656 . 0.3(3)
N1 C1 C2 C3 . . -0.6(6)
C1 C2 C3 C2 . 4_656 0.3(3)
C1 C2 C3 C3 . 2_675 -179.7(3)
