# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Dai-zheng Liao'
_publ_contact_author_email       LIAODZ@NANKAI.EDU.CN

_publ_section_title              
;
Two [Au(CN)2]--bridged Heterometallic Coordination
Polymers Showing Two Structural Motifs, viz. Three-fold Interpenetrating
Quartz-like Network vs. 1-D Chain Architecture, Directed by Different
2,2'-bipyridyl-like ligands
;
loop_
_publ_author_name
'Dai-zheng Liao.'
'Peng Cheng.'
'Yu-Hua Feng.'
'Yang Guo.'
'Zhan-Quan Liu.'
;
Qing-Lun Wang
;
'Gong-Feng Xu.'
'Shi-Ping Yan.'
'Bin Zhao.'

# Attachment '050511A1.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 290064'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H16 Au2 Cd N6 O2'
_chemical_formula_weight         866.71

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.991(4)
_cell_length_b                   9.987(2)
_cell_length_c                   24.707(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.697(3)
_cell_angle_gamma                90.00
_cell_volume                     4604.8(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    3193
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      24.53

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3152
_exptl_absorpt_coefficient_mu    13.654
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0839
_exptl_absorpt_correction_T_max  0.1710
_exptl_absorpt_process_details   'Bruker SHELXTL'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10815
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4002
_reflns_number_gt                2747
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0956P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4002
_refine_ls_number_parameters     274
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1705
_refine_ls_wR_factor_gt          0.1530
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.03997(4) 1.38710(7) 1.04792(3) 0.0411(3) Uani 1 1 d . . .
Au1 Au 0.33242(3) 1.28491(7) 0.88340(3) 0.0391(3) Uani 1 1 d . . .
Cd1 Cd 0.08105(6) 1.04074(12) 0.89063(5) 0.0300(3) Uani 1 1 d . . .
O1 O 0.0489(8) 1.183(2) 0.8178(7) 0.103(7) Uani 1 1 d . . .
N1 N -0.0389(8) 0.9716(16) 0.8761(7) 0.047(4) Uani 1 1 d . . .
N2 N 0.1990(8) 1.1153(16) 0.8931(6) 0.045(4) Uani 1 1 d . . .
N3 N 0.0602(11) 1.1896(17) 0.9539(8) 0.063(5) Uani 1 1 d . . .
N4 N 0.0310(11) 1.563(2) 1.1519(8) 0.068(5) Uani 1 1 d U . .
N5 N 0.0995(7) 0.8431(16) 0.8423(6) 0.039(4) Uani 1 1 d . . .
N6 N 0.1203(7) 0.8737(15) 0.9534(7) 0.040(4) Uani 1 1 d . . .
C1 C -0.0860(9) 0.9058(18) 0.8769(8) 0.040(4) Uani 1 1 d . . .
C2 C 0.2493(8) 1.1727(18) 0.8890(6) 0.032(4) Uani 1 1 d . . .
C3 C 0.0478(11) 1.2639(19) 0.9853(10) 0.051(5) Uani 1 1 d . . .
C4 C 0.0327(11) 1.499(2) 1.1132(8) 0.052(5) Uani 1 1 d . . .
C5 C 0.0854(11) 0.829(3) 0.7895(9) 0.062(6) Uani 1 1 d . . .
H5 H 0.0700 0.9032 0.7679 0.075 Uiso 1 1 calc R . .
C6 C 0.0922(15) 0.706(3) 0.7632(11) 0.087(10) Uani 1 1 d . . .
H6 H 0.0809 0.6971 0.7251 0.105 Uiso 1 1 calc R . .
C7 C 0.1162(13) 0.602(3) 0.7962(14) 0.077(8) Uani 1 1 d . . .
H7 H 0.1217 0.5199 0.7795 0.093 Uiso 1 1 calc R . .
C8 C 0.1332(10) 0.607(2) 0.8530(10) 0.051(5) Uani 1 1 d . . .
C9 C 0.1591(13) 0.504(3) 0.8936(12) 0.077(7) Uani 1 1 d U . .
H9 H 0.1678 0.4201 0.8799 0.093 Uiso 1 1 calc R . .
C10 C 0.1711(13) 0.517(2) 0.9462(12) 0.078(7) Uani 1 1 d U . .
H10 H 0.1876 0.4456 0.9691 0.093 Uiso 1 1 calc R . .
C11 C 0.1587(10) 0.645(2) 0.9688(11) 0.059(6) Uani 1 1 d . . .
C12 C 0.1697(13) 0.668(3) 1.0267(10) 0.082(9) Uani 1 1 d . . .
H12 H 0.1862 0.5992 1.0511 0.098 Uiso 1 1 calc R . .
C13 C 0.1559(14) 0.790(3) 1.0458(11) 0.075(7) Uani 1 1 d U . .
H13 H 0.1630 0.8072 1.0834 0.090 Uiso 1 1 calc R . .
C14 C 0.1307(11) 0.891(2) 1.0077(9) 0.056(5) Uani 1 1 d U . .
H14 H 0.1206 0.9742 1.0211 0.068 Uiso 1 1 calc R . .
C15 C 0.1331(8) 0.7522(18) 0.9325(9) 0.042(5) Uani 1 1 d . . .
C16 C 0.1204(8) 0.7396(18) 0.8751(8) 0.036(4) Uani 1 1 d . . .
O2 O 0.8931(11) 0.7151(19) 0.2650(7) 0.095(6) Uani 1 1 d . . .
H2 H 0.8779 0.7237 0.2319 0.142 Uiso 1 1 calc R . .
C17 C 0.8421(13) 0.767(2) 0.2949(11) 0.080(8) Uani 1 1 d D . .
H17 H 0.8683 0.7945 0.3312 0.096 Uiso 1 1 calc R . .
C18 C 0.8060(18) 0.888(3) 0.2674(12) 0.126(12) Uani 1 1 d D . .
H18A H 0.8413 0.9546 0.2637 0.189 Uiso 1 1 calc R . .
H18B H 0.7733 0.9235 0.2891 0.189 Uiso 1 1 calc R . .
H18C H 0.7800 0.8643 0.2315 0.189 Uiso 1 1 calc R . .
C19 C 0.7910(16) 0.659(3) 0.3040(16) 0.122(12) Uani 1 1 d D . .
H19A H 0.7594 0.6391 0.2699 0.183 Uiso 1 1 calc R . .
H19B H 0.7634 0.6883 0.3306 0.183 Uiso 1 1 calc R . .
H19C H 0.8173 0.5797 0.3173 0.183 Uiso 1 1 calc R . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au2 C4 1.990(19) . ?
Au2 C3 2.00(2) . ?
Au2 Au1 3.1902(11) 7_577 ?
Au1 C2 1.962(16) . ?
Au1 C1 1.994(17) 3 ?
Au1 Au2 3.1903(11) 7_577 ?
Cd1 N3 2.245(18) . ?
Cd1 O1 2.283(14) . ?
Cd1 N6 2.304(14) . ?
Cd1 N1 2.344(15) . ?
Cd1 N2 2.351(15) . ?
Cd1 N5 2.366(14) . ?
N1 C1 1.11(2) . ?
N2 C2 1.13(2) . ?
N3 C3 1.13(2) . ?
N4 C4 1.15(2) . ?
N5 C5 1.29(2) . ?
N5 C16 1.33(2) . ?
N6 C14 1.33(2) . ?
N6 C15 1.36(2) . ?
C1 Au1 1.994(17) 3_445 ?
C5 C6 1.41(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.35(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.38(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.46(3) . ?
C8 C16 1.47(2) . ?
C9 C10 1.28(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.43(3) . ?
C10 H10 0.9300 . ?
C11 C15 1.42(3) . ?
C11 C12 1.42(3) . ?
C12 C13 1.35(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.40(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.40(3) . ?
O2 C17 1.42(3) . ?
O2 H2 0.8200 . ?
C17 C18 1.494(10) . ?
C17 C19 1.497(10) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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
_geom_angle_publ_flag
C4 Au2 C3 176.4(8) . . ?
C4 Au2 Au1 91.9(6) . 7_577 ?
C3 Au2 Au1 85.5(6) . 7_577 ?
C2 Au1 C1 177.5(7) . 3 ?
C2 Au1 Au2 101.3(5) . 7_577 ?
C1 Au1 Au2 81.0(5) 3 7_577 ?
N3 Cd1 O1 94.6(7) . . ?
N3 Cd1 N6 95.0(6) . . ?
O1 Cd1 N6 170.2(7) . . ?
N3 Cd1 N1 90.5(6) . . ?
O1 Cd1 N1 87.3(6) . . ?
N6 Cd1 N1 94.2(5) . . ?
N3 Cd1 N2 93.6(6) . . ?
O1 Cd1 N2 86.4(5) . . ?
N6 Cd1 N2 91.4(5) . . ?
N1 Cd1 N2 172.7(5) . . ?
N3 Cd1 N5 164.9(6) . . ?
O1 Cd1 N5 99.5(7) . . ?
N6 Cd1 N5 71.1(6) . . ?
N1 Cd1 N5 84.7(5) . . ?
N2 Cd1 N5 92.7(5) . . ?
C1 N1 Cd1 158.8(15) . . ?
C2 N2 Cd1 166.4(15) . . ?
C3 N3 Cd1 178(2) . . ?
C5 N5 C16 120.9(18) . . ?
C5 N5 Cd1 125.4(16) . . ?
C16 N5 Cd1 113.4(11) . . ?
C14 N6 C15 119.6(16) . . ?
C14 N6 Cd1 123.7(14) . . ?
C15 N6 Cd1 116.7(12) . . ?
N1 C1 Au1 176.4(18) . 3_445 ?
N2 C2 Au1 175.4(17) . . ?
N3 C3 Au2 171(2) . . ?
N4 C4 Au2 177(2) . . ?
N5 C5 C6 123(3) . . ?
N5 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C7 C6 C5 116(2) . . ?
C7 C6 H6 121.9 . . ?
C5 C6 H6 121.9 . . ?
C6 C7 C8 125(2) . . ?
C6 C7 H7 117.5 . . ?
C8 C7 H7 117.5 . . ?
C7 C8 C9 131(2) . . ?
C7 C8 C16 113(2) . . ?
C9 C8 C16 116(2) . . ?
C10 C9 C8 127(2) . . ?
C10 C9 H9 116.7 . . ?
C8 C9 H9 116.7 . . ?
C9 C10 C11 118(2) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C15 C11 C12 119(2) . . ?
C15 C11 C10 119(2) . . ?
C12 C11 C10 122(2) . . ?
C13 C12 C11 120(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 118(2) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
N6 C14 C13 124(2) . . ?
N6 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
N6 C15 C16 117.2(16) . . ?
N6 C15 C11 120(2) . . ?
C16 C15 C11 123(2) . . ?
N5 C16 C15 121.6(16) . . ?
N5 C16 C8 121.7(17) . . ?
C15 C16 C8 116.7(19) . . ?
C17 O2 H2 109.5 . . ?
O2 C17 C18 111(2) . . ?
O2 C17 C19 110(2) . . ?
C18 C17 C19 113(3) . . ?
O2 C17 H17 107.4 . . ?
C18 C17 H17 107.4 . . ?
C19 C17 H17 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cd1 N1 C1 -110(4) . . . . ?
O1 Cd1 N1 C1 155(4) . . . . ?
N6 Cd1 N1 C1 -15(4) . . . . ?
N2 Cd1 N1 C1 125(5) . . . . ?
N5 Cd1 N1 C1 56(4) . . . . ?
N3 Cd1 N2 C2 -72(6) . . . . ?
O1 Cd1 N2 C2 23(6) . . . . ?
N6 Cd1 N2 C2 -167(6) . . . . ?
N1 Cd1 N2 C2 53(8) . . . . ?
N5 Cd1 N2 C2 122(6) . . . . ?
O1 Cd1 N3 C3 77(55) . . . . ?
N6 Cd1 N3 C3 -105(55) . . . . ?
N1 Cd1 N3 C3 -11(55) . . . . ?
N2 Cd1 N3 C3 163(55) . . . . ?
N5 Cd1 N3 C3 -82(55) . . . . ?
N3 Cd1 N5 C5 152(2) . . . . ?
O1 Cd1 N5 C5 -6.8(15) . . . . ?
N6 Cd1 N5 C5 175.9(16) . . . . ?
N1 Cd1 N5 C5 79.6(15) . . . . ?
N2 Cd1 N5 C5 -93.6(15) . . . . ?
N3 Cd1 N5 C16 -22(3) . . . . ?
O1 Cd1 N5 C16 179.1(11) . . . . ?
N6 Cd1 N5 C16 1.8(10) . . . . ?
N1 Cd1 N5 C16 -94.5(11) . . . . ?
N2 Cd1 N5 C16 92.3(11) . . . . ?
N3 Cd1 N6 C14 -6.7(15) . . . . ?
O1 Cd1 N6 C14 164(3) . . . . ?
N1 Cd1 N6 C14 -97.6(14) . . . . ?
N2 Cd1 N6 C14 87.1(14) . . . . ?
N5 Cd1 N6 C14 179.5(15) . . . . ?
N3 Cd1 N6 C15 173.4(11) . . . . ?
O1 Cd1 N6 C15 -16(4) . . . . ?
N1 Cd1 N6 C15 82.4(11) . . . . ?
N2 Cd1 N6 C15 -92.9(11) . . . . ?
N5 Cd1 N6 C15 -0.5(10) . . . . ?
Cd1 N1 C1 Au1 44(29) . . . 3_445 ?
Cd1 N2 C2 Au1 41(23) . . . . ?
C1 Au1 C2 N2 -26(30) 3 . . . ?
Au2 Au1 C2 N2 133(19) 7_577 . . . ?
Cd1 N3 C3 Au2 149(47) . . . . ?
C4 Au2 C3 N3 -59(20) . . . . ?
Au1 Au2 C3 N3 -14(12) 7_577 . . . ?
C3 Au2 C4 N4 60(48) . . . . ?
Au1 Au2 C4 N4 15(43) 7_577 . . . ?
C16 N5 C5 C6 -1(3) . . . . ?
Cd1 N5 C5 C6 -175.0(15) . . . . ?
N5 C5 C6 C7 -1(3) . . . . ?
C5 C6 C7 C8 1(4) . . . . ?
C6 C7 C8 C9 180(2) . . . . ?
C6 C7 C8 C16 2(3) . . . . ?
C7 C8 C9 C10 -177(2) . . . . ?
C16 C8 C9 C10 1(3) . . . . ?
C8 C9 C10 C11 0(4) . . . . ?
C9 C10 C11 C15 0(3) . . . . ?
C9 C10 C11 C12 179(2) . . . . ?
C15 C11 C12 C13 0(3) . . . . ?
C10 C11 C12 C13 -179(2) . . . . ?
C11 C12 C13 C14 0(4) . . . . ?
C15 N6 C14 C13 1(3) . . . . ?
Cd1 N6 C14 C13 -178.7(16) . . . . ?
C12 C13 C14 N6 -1(3) . . . . ?
C14 N6 C15 C16 179.2(15) . . . . ?
Cd1 N6 C15 C16 -0.8(17) . . . . ?
C14 N6 C15 C11 -1(2) . . . . ?
Cd1 N6 C15 C11 178.9(11) . . . . ?
C12 C11 C15 N6 1(2) . . . . ?
C10 C11 C15 N6 179.3(16) . . . . ?
C12 C11 C15 C16 -179.7(17) . . . . ?
C10 C11 C15 C16 -1(3) . . . . ?
C5 N5 C16 C15 -177.5(16) . . . . ?
Cd1 N5 C16 C15 -3.0(18) . . . . ?
C5 N5 C16 C8 4(2) . . . . ?
Cd1 N5 C16 C8 178.8(12) . . . . ?
N6 C15 C16 N5 3(2) . . . . ?
C11 C15 C16 N5 -177.0(15) . . . . ?
N6 C15 C16 C8 -179.0(13) . . . . ?
C11 C15 C16 C8 1(2) . . . . ?
C7 C8 C16 N5 -4(2) . . . . ?
C9 C8 C16 N5 177.3(17) . . . . ?
C7 C8 C16 C15 177.2(16) . . . . ?
C9 C8 C16 C15 -1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         3.033
_refine_diff_density_min         -3.506
_refine_diff_density_rms         0.324

# Attachment '051121B1.cif'

data_6
_database_code_depnum_ccdc_archive 'CCDC 291090'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H8 Au2 Cd N6'
_chemical_formula_weight         766.60

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P3112

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-y, -x, -z+2/3'
'x, x-y, -z'
'-x+y, y, -z+1/3'

_cell_length_a                   8.9349(19)
_cell_length_b                   8.9349(19)
_cell_length_c                   19.992(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1382.2(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    2538
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      24.43

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    2.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1020
_exptl_absorpt_coefficient_mu    17.030
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0955
_exptl_absorpt_correction_T_max  0.1495
_exptl_absorpt_process_details   'Bruker SHELXTL'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7751
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         26.46
_reflns_number_total             1901
_reflns_number_gt                1482
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0196P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0096(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(10)
_refine_ls_number_reflns         1901
_refine_ls_number_parameters     106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0654
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.09822(5) 0.27635(6) 0.988544(19) 0.05673(19) Uani 1 1 d . . .
Cd1 Cd 0.63064(6) 0.36936(6) 0.8333 0.0327(2) Uani 1 2 d S . .
N1 N 0.8094(12) 0.5608(12) 0.9164(5) 0.058(2) Uani 1 1 d . . .
N2 N 0.3981(11) 0.3216(13) 0.8984(4) 0.058(3) Uani 1 1 d . . .
N3 N 0.6258(12) 0.1181(10) 0.8676(4) 0.045(2) Uani 1 1 d . . .
C1 C 0.9120(16) 0.6540(15) 0.9520(5) 0.056(3) Uani 1 1 d . . .
C2 C 0.2915(15) 0.3025(17) 0.9308(5) 0.052(3) Uani 1 1 d . . .
C3 C 0.4918(17) -0.0063(18) 0.9000(7) 0.073(4) Uani 1 1 d . . .
H3 H 0.3990 0.0093 0.9103 0.088 Uiso 1 1 calc R . .
C4 C 0.485(2) -0.157(2) 0.9190(7) 0.083(4) Uani 1 1 d . . .
H4 H 0.3888 -0.2429 0.9411 0.099 Uiso 1 1 calc R . .
C5 C 0.6226(18) -0.1778(17) 0.9048(5) 0.068(3) Uani 1 1 d . . .
H5 H 0.6212 -0.2793 0.9164 0.082 Uiso 1 1 calc R . .
C6 C 0.7625(16) -0.0474(15) 0.8731(5) 0.060(3) Uani 1 1 d . . .
H6 H 0.8599 -0.0571 0.8651 0.072 Uiso 1 1 calc R . .
C7 C 0.7598(12) 0.0983(13) 0.8529(4) 0.042(2) Uani 1 1 d . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.983(11) 5_457 ?
Au1 C2 1.991(10) . ?
Cd1 N2 2.303(9) 4_666 ?
Cd1 N2 2.303(9) . ?
Cd1 N3 2.327(7) . ?
Cd1 N3 2.327(7) 4_666 ?
Cd1 N1 2.346(9) . ?
Cd1 N1 2.346(9) 4_666 ?
N1 C1 1.131(13) . ?
N2 C2 1.093(12) . ?
N3 C3 1.326(14) . ?
N3 C7 1.328(12) . ?
C1 Au1 1.983(11) 5_667 ?
C3 C4 1.371(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(16) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(14) . ?
C6 H6 0.9300 . ?
C7 C7 1.489(19) 4_666 ?

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
_geom_angle_publ_flag
C1 Au1 C2 177.8(5) 5_457 . ?
N2 Cd1 N2 103.2(5) 4_666 . ?
N2 Cd1 N3 160.4(3) 4_666 . ?
N2 Cd1 N3 94.3(3) . . ?
N2 Cd1 N3 94.3(3) 4_666 4_666 ?
N2 Cd1 N3 160.5(3) . 4_666 ?
N3 Cd1 N3 69.9(4) . 4_666 ?
N2 Cd1 N1 89.4(3) 4_666 . ?
N2 Cd1 N1 87.6(3) . . ?
N3 Cd1 N1 100.0(3) . . ?
N3 Cd1 N1 84.0(3) 4_666 . ?
N2 Cd1 N1 87.6(3) 4_666 4_666 ?
N2 Cd1 N1 89.4(3) . 4_666 ?
N3 Cd1 N1 84.0(3) . 4_666 ?
N3 Cd1 N1 100.0(3) 4_666 4_666 ?
N1 Cd1 N1 175.2(5) . 4_666 ?
C1 N1 Cd1 171.5(10) . . ?
C2 N2 Cd1 177.6(10) . . ?
C3 N3 C7 119.5(9) . . ?
C3 N3 Cd1 121.7(7) . . ?
C7 N3 Cd1 118.7(6) . . ?
N1 C1 Au1 177.7(12) . 5_667 ?
N2 C2 Au1 177.7(11) . . ?
N3 C3 C4 122.5(12) . . ?
N3 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 118.5(13) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 118.9(12) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C7 120.1(11) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
N3 C7 C6 120.3(9) . . ?
N3 C7 C7 116.3(5) . 4_666 ?
C6 C7 C7 123.3(6) . 4_666 ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cd1 N1 C1 -84(7) 4_666 . . . ?
N2 Cd1 N1 C1 173(7) . . . . ?
N3 Cd1 N1 C1 79(7) . . . . ?
N3 Cd1 N1 C1 10(7) 4_666 . . . ?
N1 Cd1 N1 C1 -136(7) 4_666 . . . ?
N2 Cd1 N2 C2 -92(25) 4_666 . . . ?
N3 Cd1 N2 C2 97(25) . . . . ?
N3 Cd1 N2 C2 62(25) 4_666 . . . ?
N1 Cd1 N2 C2 -3(25) . . . . ?
N1 Cd1 N2 C2 -179(100) 4_666 . . . ?
N2 Cd1 N3 C3 -140.3(11) 4_666 . . . ?
N2 Cd1 N3 C3 13.7(10) . . . . ?
N3 Cd1 N3 C3 -178.2(12) 4_666 . . . ?
N1 Cd1 N3 C3 102.0(10) . . . . ?
N1 Cd1 N3 C3 -75.3(10) 4_666 . . . ?
N2 Cd1 N3 C7 38.4(14) 4_666 . . . ?
N2 Cd1 N3 C7 -167.6(7) . . . . ?
N3 Cd1 N3 C7 0.5(5) 4_666 . . . ?
N1 Cd1 N3 C7 -79.3(8) . . . . ?
N1 Cd1 N3 C7 103.4(8) 4_666 . . . ?
Cd1 N1 C1 Au1 35(34) . . . 5_667 ?
Cd1 N2 C2 Au1 84(37) . . . . ?
C1 Au1 C2 N2 -68(32) 5_457 . . . ?
C7 N3 C3 C4 0(2) . . . . ?
Cd1 N3 C3 C4 178.3(11) . . . . ?
N3 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C4 C5 C6 C7 -3.4(18) . . . . ?
C3 N3 C7 C6 -2.2(16) . . . . ?
Cd1 N3 C7 C6 179.1(7) . . . . ?
C3 N3 C7 C7 177.4(12) . . . 4_666 ?
Cd1 N3 C7 C7 -1.3(13) . . . 4_666 ?
C5 C6 C7 N3 4.1(16) . . . . ?
C5 C6 C7 C7 -175.4(12) . . . 4_666 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.46
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.112

