# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_address     
;
State Key Laboratory of Structural Chemistry
Fujian Institute of Research on the Structure of Matter,
Chinese Academy of Sciences
Fuzhou, Fujian 350002
P. R. China
;
_publ_contact_author_email       gcguo@fjirsm.ac.cn

_publ_contact_author_name        'Prof. Guo-Cong Guo'

_publ_section_title              
;Nonlinear Optical and Ferroelectric Properties of a
3-D Cd(II) Triazolate Complex with a Novel (63)2(610.85) Topology
;
loop_
_publ_author_name
'Guo-Cong Guo'
'Jiu-Tong Chen'
'Jin-Shun Huang'
'Xi-Fa Long'
;
Ming-Sheng Wang
;
'Guo-Jian Wang'
'Gang Xu'
'Wei-Wei Zhou'
'Jian-Ping Zou'

data_43
_database_code_depnum_ccdc_archive 'CCDC 675497'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;
Cd(C4N6H3)2
;
_chemical_name_common            Cd(C4N6H3)2
_chemical_melting_point          'not measured'
_chemical_formula_moiety         Cd(C4N6H3)2
_chemical_formula_sum            'C8 H6 Cd N12 O0'
_chemical_formula_weight         382.65

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   16.024(5)
_cell_length_b                   18.856(6)
_cell_length_c                   7.319(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2211.4(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_absorpt_coefficient_mu    1.994
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8742
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3594
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         25.35
_reflns_number_total             1011
_reflns_number_gt                973
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0255P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_number_reflns         1011
_refine_ls_number_parameters     96
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0138
_refine_ls_wR_factor_ref         0.0356
_refine_ls_wR_factor_gt          0.0352
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_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
Cd1 Cd 0.0000 0.5000 0.32993(9) 0.01428(8) Uani 1 2 d S . .
C1 C -0.10754(17) 0.41703(15) -0.1099(4) 0.0217(6) Uani 1 1 d . . .
H1A H -0.0961 0.4640 -0.0807 0.026 Uiso 1 1 calc R . .
C2 C -0.09678(15) 0.30371(13) -0.1388(4) 0.0225(6) Uani 1 1 d . . .
H2A H -0.0760 0.2577 -0.1348 0.027 Uiso 1 1 calc R . .
C3 C 0.13403(15) 0.39345(14) 0.1319(3) 0.0187(5) Uani 1 1 d . . .
H3A H 0.1760 0.4201 0.1868 0.022 Uiso 1 1 calc R . .
C4 C 0.02278(16) 0.36160(14) 0.0130(3) 0.0167(5) Uani 1 1 d . . .
N1 N -0.17460(14) 0.39547(12) -0.1968(4) 0.0265(5) Uani 1 1 d . . .
N2 N -0.16781(13) 0.32202(11) -0.2125(3) 0.0205(5) Uani 1 1 d . . .
N3 N -0.05745(13) 0.36189(11) -0.0685(3) 0.0171(5) Uani 1 1 d . . .
N4 N 0.06829(13) 0.30434(11) 0.0089(3) 0.0209(5) Uani 1 1 d . . .
N5 N 0.14247(12) 0.32596(10) 0.0884(3) 0.0167(4) Uani 1 1 d . . .
N6 N 0.05785(11) 0.42011(10) 0.0882(4) 0.0183(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.01039(11) 0.01169(12) 0.02077(12) 0.000 0.000 -0.00156(10)
C1 0.0236(15) 0.0161(13) 0.0253(14) -0.0049(10) -0.0082(11) 0.0054(11)
C2 0.0251(14) 0.0159(13) 0.0264(15) -0.0005(12) -0.0051(12) -0.0008(10)
C3 0.0135(12) 0.0210(13) 0.0216(13) -0.0031(10) -0.0001(10) -0.0010(10)
C4 0.0129(11) 0.0190(14) 0.0182(12) -0.0004(11) -0.0021(10) 0.0012(10)
N1 0.0243(12) 0.0227(11) 0.0326(15) -0.0044(10) -0.0088(10) 0.0043(9)
N2 0.0191(11) 0.0196(11) 0.0226(13) -0.0022(9) -0.0044(9) -0.0004(9)
N3 0.0149(11) 0.0166(11) 0.0197(12) -0.0018(9) -0.0045(8) -0.0005(9)
N4 0.0176(11) 0.0143(11) 0.0306(11) -0.0044(10) -0.0048(10) 0.0008(9)
N5 0.0111(9) 0.0151(10) 0.0240(10) -0.0012(10) -0.0004(9) 0.0022(7)
N6 0.0144(10) 0.0138(10) 0.0267(11) -0.0048(10) -0.0012(10) 0.0010(8)

_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
Cd1 N5 2.241(2) 4 ?
Cd1 N5 2.241(2) 15_455 ?
Cd1 N2 2.426(2) 12_455 ?
Cd1 N2 2.426(2) 7 ?
Cd1 N6 2.502(2) 2_565 ?
Cd1 N6 2.502(2) . ?
C1 N1 1.313(4) . ?
C1 N3 1.348(3) . ?
C1 H1A 0.9300 . ?
C2 N2 1.306(3) . ?
C2 N3 1.366(3) . ?
C2 H2A 0.9300 . ?
C3 N5 1.319(3) . ?
C3 N6 1.359(3) . ?
C3 H3A 0.9300 . ?
C4 N4 1.303(3) . ?
C4 N6 1.355(3) . ?
C4 N3 1.417(3) . ?
N1 N2 1.394(3) . ?
N2 Cd1 2.426(2) 15_454 ?
N4 N5 1.385(3) . ?
N5 Cd1 2.241(2) 7_554 ?

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
N5 Cd1 N5 176.82(14) 4 15_455 ?
N5 Cd1 N2 92.42(8) 4 12_455 ?
N5 Cd1 N2 85.58(8) 15_455 12_455 ?
N5 Cd1 N2 85.58(8) 4 7 ?
N5 Cd1 N2 92.42(8) 15_455 7 ?
N2 Cd1 N2 102.47(11) 12_455 7 ?
N5 Cd1 N6 85.39(8) 4 2_565 ?
N5 Cd1 N6 96.87(7) 15_455 2_565 ?
N2 Cd1 N6 84.53(8) 12_455 2_565 ?
N2 Cd1 N6 168.80(7) 7 2_565 ?
N5 Cd1 N6 96.87(7) 4 . ?
N5 Cd1 N6 85.39(8) 15_455 . ?
N2 Cd1 N6 168.80(7) 12_455 . ?
N2 Cd1 N6 84.53(8) 7 . ?
N6 Cd1 N6 89.98(11) 2_565 . ?
N1 C1 N3 110.9(2) . . ?
N1 C1 H1A 124.5 . . ?
N3 C1 H1A 124.5 . . ?
N2 C2 N3 110.2(2) . . ?
N2 C2 H2A 124.9 . . ?
N3 C2 H2A 124.9 . . ?
N5 C3 N6 113.1(2) . . ?
N5 C3 H3A 123.4 . . ?
N6 C3 H3A 123.4 . . ?
N4 C4 N6 116.9(2) . . ?
N4 C4 N3 120.1(2) . . ?
N6 C4 N3 123.0(2) . . ?
C1 N1 N2 106.5(2) . . ?
C2 N2 N1 107.3(2) . . ?
C2 N2 Cd1 125.71(17) . 15_454 ?
N1 N2 Cd1 124.42(15) . 15_454 ?
C1 N3 C2 105.1(2) . . ?
C1 N3 C4 129.6(2) . . ?
C2 N3 C4 125.0(2) . . ?
C4 N4 N5 103.1(2) . . ?
C3 N5 N4 107.30(19) . . ?
C3 N5 Cd1 134.61(17) . 7_554 ?
N4 N5 Cd1 117.39(15) . 7_554 ?
C4 N6 C3 99.6(2) . . ?
C4 N6 Cd1 128.59(17) . . ?
C3 N6 Cd1 112.92(18) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.053