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###        Electronic paper (Acta Crystallographica Section E)             ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2004-10-18
_journal_date_accepted     2004-10-25
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2004
_journal_volume     60
_journal_issue     12
_journal_page_first     m1741
_journal_page_last     m1743
_journal_paper_category     EM
_publ_contact_author_name     'Prof. Xiao, Shou-Jun'
_publ_contact_author_address
;
Coordination Chemistry Institute,
State Key Laboratory of Coordination Chemistry
Nanjing University,
Nanjing, 210093
P.R.China
;
_publ_contact_author_email     llyyjz@nju.edu.cn
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Poly[[terachlorogold(III)potassium(I)(Au---K)]-μ-4,4'-bipyridine]
;
loop_
    _publ_author_name
    _publ_author_address
    'Song, Cheng'
;
Coordination Chemistry Institute
State Key Laboratory of Coordination Chemistry
Nanjing University
Nanjing 210093
People's Republic of China
;
    'Li, Yi-Zhi'
;
Coordination Chemistry Institute
State Key Laboratory of Coordination Chemistry
Nanjing University
Nanjing 210093
People's Republic of China
;
    'Chen, Ya-Qing'
;
Coordination Chemistry Institute
State Key Laboratory of Coordination Chemistry
Nanjing University
Nanjing 210093
People's Republic of China
;
    'Xiao, Shou-Jun'
;
Coordination Chemistry Institute
State Key Laboratory of Coordination Chemistry
Nanjing University
Nanjing 210093
People's Republic of China
;
    'You, Xiao-Zeng'
;
Coordination Chemistry Institute
State Key Laboratory of Coordination Chemistry
Nanjing University
Nanjing 210093
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[[terachlorogold(III)potassium(I)(Au---K)]-μ-4,4'-bipyridine]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C10 H8 Au Cl4 K N2'
_chemical_formula_sum     'C10 H8 Au Cl4 K N2'
_chemical_formula_iupac     '[K Au Cl4 (C10 H8 N2)]'
_chemical_formula_weight     534.05
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'I b a m '
_symmetry_space_group_name_Hall     '-I 2 2c'
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'
_cell_length_a     12.900(3)
_cell_length_b     7.8312(19)
_cell_length_c     14.722(4)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1487.3(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     732
_cell_measurement_theta_min     2.71
_cell_measurement_theta_max     27.42
_cell_measurement_temperature     293(2)
_exptl_crystal_description     slice
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     2.385
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     992
_exptl_absorpt_coefficient_mu     10.871
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Bruker, 2000)'
_exptl_absorpt_correction_T_min     0.09
_exptl_absorpt_correction_T_max     0.11
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'sealed tube'
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type     'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4067
_diffrn_reflns_av_R_equivalents     0.0396
_diffrn_reflns_av_sigmaI/netI     0.0408
_diffrn_reflns_theta_min     2.77
_diffrn_reflns_theta_max     27.00
_diffrn_reflns_theta_full     27.00
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     11
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
The structure was solved by weight atom method and refined on
F² by full matrix least squares methods. All the non-hydrogen
atoms were refined anisotropically.
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     848
_reflns_number_gt     629
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0653
_refine_ls_R_factor_gt     0.0399
_refine_ls_wR_factor_gt     0.0942
_refine_ls_wR_factor_ref     0.0994
_refine_ls_goodness_of_fit_ref     1.086
_refine_ls_restrained_S_all     1.086
_refine_ls_number_reflns     848
_refine_ls_number_parameters     48
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
             'calc w = 1/[σ²(Fo²)+(0.0588P)²] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.186
_refine_diff_density_min     -1.075
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Au' 'Au' -2.0133 8.8022
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'K' 'K' 0.2009 0.2494
                         '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'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SAINT (Bruker, 2000)'
_computing_structure_solution     'SHELXTL (Bruker, 2000)'
_computing_structure_refinement     'SHELXTL'
_computing_molecular_graphics     'SHELXTL'
_computing_publication_material     'SHELXTL'
loop_
    _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
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    K1 1.0000 0.0000 0.2500 0.0473(8) Uani d S 1 . . K
    N1 0.7666(7) 0.0000 0.2500 0.051(3) Uani d S 1 . . N
    C1 0.55645(19) 0.0000 0.2500 0.036(2) Uani d SD 1 . . C
    C2 0.6098(6) 0.0692(12) 0.3231(7) 0.043(2) Uani d . 1 . . C
    H2 0.5746 0.1168 0.3720 0.051 Uiso calc R 1 . . H
    C3 0.7190(6) 0.0653(12) 0.3211(7) 0.045(2) Uani d . 1 . . C
    H3 0.7571 0.1085 0.3695 0.054 Uiso calc R 1 . . H
    Au1 1.0000 0.0000 0.0000 0.0346(2) Uani d S 1 . . Au
    Cl1 1.15612(19) -0.1367(4) 0.0000 0.0408(6) Uani d S 1 . . Cl
    Cl2 1.0838(2) 0.2579(4) 0.0000 0.0452(7) Uani d S 1 . . Cl
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
    K1 0.0266(16) 0.055(2) 0.060(2) 0.000 0.000 0.000
    N1 0.015(4) 0.049(6) 0.090(8) 0.000 0.000 0.010(7)
    C1 0.025(5) 0.032(5) 0.051(6) 0.000 0.000 0.008(6)
    C2 0.020(4) 0.059(5) 0.050(5) 0.000(3) -0.005(3) 0.001(4)
    C3 0.024(4) 0.048(5) 0.062(6) 0.006(3) -0.008(4) -0.007(4)
    Au1 0.0165(3) 0.0388(3) 0.0486(4) -0.0013(2) 0.000 0.000
    Cl1 0.0149(10) 0.0473(15) 0.0601(18) 0.0065(11) 0.000 0.000
    Cl2 0.0246(12) 0.0365(15) 0.074(2) -0.0046(10) 0.000 0.000
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
    K1 N1 2_755 3.010(9) ?
    K1 N1 . 3.010(9) yes
    K1 Au1 3 3.6805(10) ?
    K1 Au1 . 3.6805(10) yes
    N1 C3 3 1.317(10) ?
    N1 C3 . 1.317(10) ?
    C1 C2 . 1.387(9) ?
    C1 C2 3 1.387(9) ?
    C1 C1 2_655 1.457(5) ?
    C2 C3 . 1.409(11) ?
    C2 H2 . 0.9300 ?
    C3 H3 . 0.9300 ?
    Au1 Cl1 9_755 2.281(2) ?
    Au1 Cl1 . 2.281(2) yes
    Au1 Cl2 . 2.291(3) yes
    Au1 Cl2 9_755 2.291(3) ?
    Au1 K1 9_755 3.6805(10) ?
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
    N1 K1 N1 . 2_755 180.0 yes
    N1 K1 Au1 2_755 3 90.0 ?
    N1 K1 Au1 . 3 90.0 ?
    N1 K1 Au1 2_755 . 90.0 ?
    N1 K1 Au1 . . 90.0 yes
    Au1 K1 Au1 . 3 180.0 yes
    C3 N1 C3 3 . 124.3(10) ?
    C3 N1 K1 3 . 117.8(5) ?
    C3 N1 K1 . . 117.8(5) ?
    C2 C1 C2 . 3 120.5(7) ?
    C2 C1 C1 . 2_655 119.8(4) ?
    C2 C1 C1 3 2_655 119.8(4) ?
    C1 C2 C3 . . 118.1(8) ?
    C1 C2 H2 . . 120.9 ?
    C3 C2 H2 . . 120.9 ?
    N1 C3 C2 . . 119.4(9) ?
    N1 C3 H3 . . 120.3 ?
    C2 C3 H3 . . 120.3 ?
    Cl1 Au1 Cl1 9_755 . 180.00(14) ?
    Cl1 Au1 Cl2 9_755 . 90.16(11) ?
    Cl1 Au1 Cl2 . . 89.84(11) yes
    Cl1 Au1 Cl2 9_755 9_755 89.84(11) ?
    Cl1 Au1 Cl2 . 9_755 90.16(11) ?
    Cl2 Au1 Cl2 . 9_755 180.00(14) ?
    Cl1 Au1 K1 9_755 9_755 90.0 ?
    Cl1 Au1 K1 . 9_755 90.0 ?
    Cl2 Au1 K1 . 9_755 90.0 ?
    Cl2 Au1 K1 9_755 9_755 90.0 ?
    Cl1 Au1 K1 9_755 . 90.0 ?
    Cl1 Au1 K1 . . 90.0 ?
    Cl2 Au1 K1 . . 90.0 ?
    Cl2 Au1 K1 9_755 . 90.0 ?
    K1 Au1 K1 . 9_755 180.0 yes
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
    C2 H2 Cl1 5_455 0.93 2.90 3.528(10) 126 no
