# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Yunqi Tian'
_publ_contact_author_email       YQTIAN@LNNU.EDU.CN

_publ_section_title              
;
An exceptional self-penetrating 4-connected network
derived from a (3, 4)-connected net of tfa-c topology
;
loop_
_publ_author_name
'Yunqi Tian'
'Shi-Yan Yao'

# Attachment '1.CIF'

data_1
_database_code_depnum_ccdc_archive 'CCDC 736757'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'cadmium imidazolate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H15 Cd1.50 N6'
_chemical_formula_weight         411.90

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'

_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                   14.7024(10)
_cell_length_b                   17.0783(12)
_cell_length_c                   13.9048(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.4720(10)
_cell_angle_gamma                90.00
_cell_volume                     3097.7(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    239
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    2.075
_exptl_absorpt_correction_type   'empirical used sadabs'
_exptl_absorpt_correction_T_min  0.8194
_exptl_absorpt_correction_T_max  0.8516
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7693
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.10
_reflns_number_total             2765
_reflns_number_gt                2511
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_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 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^)+(0.0355P)^2^+14.8779P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2765
_refine_ls_number_parameters     172
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.247
_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
Cd1 Cd 0.12832(3) 0.34233(2) -0.49186(3) 0.03466(14) Uani 1 1 d . . .
Cd2 Cd 0.0000 0.07619(3) -0.2500 0.03119(15) Uani 1 2 d S . .
N1 N 0.3908(3) 0.4965(3) -0.3739(3) 0.0398(10) Uani 1 1 d . . .
N2 N 0.2752(3) 0.4016(3) -0.4488(3) 0.0417(10) Uani 1 1 d . . .
N3 N 0.1339(3) 0.2496(3) -0.3796(3) 0.0416(10) Uani 1 1 d . . .
N4 N 0.0908(3) 0.1546(2) -0.2990(3) 0.0377(10) Uani 1 1 d . . .
N5 N 0.0454(4) 0.3004(3) -0.6600(3) 0.0434(11) Uani 1 1 d . . .
N6 N 0.0783(6) 0.4674(5) -0.4925(7) 0.045(2) Uiso 0.50 1 d PD . .
N7 N -0.0271(6) 0.5727(4) -0.5249(7) 0.045(2) Uiso 0.50 1 d PD . .
C1 C 0.3126(5) 0.4443(4) -0.2621(5) 0.0524(15) Uani 1 1 d . . .
H1A H 0.3568 0.4821 -0.2107 0.079 Uiso 1 1 calc R . .
H1B H 0.3297 0.3928 -0.2310 0.079 Uiso 1 1 calc R . .
H1C H 0.2426 0.4558 -0.2803 0.079 Uiso 1 1 calc R . .
C2 C 0.3261(4) 0.4474(3) -0.3619(4) 0.0384(11) Uani 1 1 d . . .
C3 C 0.3800(5) 0.4808(4) -0.4761(5) 0.0493(14) Uani 1 1 d . . .
H3A H 0.4154 0.5055 -0.5084 0.059 Uiso 1 1 calc R . .
C4 C 0.3095(5) 0.4234(4) -0.5215(5) 0.0492(14) Uani 1 1 d . . .
H4A H 0.2879 0.4023 -0.5903 0.059 Uiso 1 1 calc R . .
C5 C -0.0482(5) 0.2022(5) -0.4732(6) 0.081(3) Uani 1 1 d . . .
H5A H -0.0874 0.1636 -0.4584 0.122 Uiso 1 1 calc R . .
H5B H -0.0478 0.1900 -0.5404 0.122 Uiso 1 1 calc R . .
H5C H -0.0783 0.2529 -0.4783 0.122 Uiso 1 1 calc R . .
C6 C 0.0593(4) 0.2025(3) -0.3837(4) 0.0409(12) Uani 1 1 d . . .
C7 C 0.1927(4) 0.1722(3) -0.2364(4) 0.0443(13) Uani 1 1 d . . .
H7A H 0.2362 0.1483 -0.1711 0.053 Uiso 1 1 calc R . .
C8 C 0.2192(4) 0.2296(3) -0.2849(4) 0.0413(12) Uani 1 1 d . . .
H8A H 0.2839 0.2519 -0.2589 0.050 Uiso 1 1 calc R . .
C9 C 0.0000 0.4318(6) -0.7500 0.123(7) Uani 1 2 d S . .
C10 C 0.0000 0.3434(5) -0.7500 0.053(2) Uani 1 2 d S . .
C11 C 0.0272(5) 0.2251(3) -0.6958(5) 0.0497(14) Uani 1 1 d . . .
H11A H 0.0489 0.1808 -0.6522 0.060 Uiso 1 1 calc R . .
C12 C -0.0804(11) 0.4468(9) -0.4865(13) 0.069(4) Uiso 0.50 1 d PD . .
C13 C 0.0000 0.5000 -0.5000 0.063(2) Uiso 1 2 d SD . .
C14 C 0.1268(8) 0.5348(6) -0.5145(10) 0.053(3) Uiso 0.50 1 d PD . .
C15 C 0.0604(8) 0.5983(6) -0.5370(10) 0.057(3) Uiso 0.50 1 d PD . .

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 0.0377(2) 0.0281(2) 0.0346(2) 0.00215(14) 0.01364(17) -0.00175(14)
Cd2 0.0352(3) 0.0265(3) 0.0337(3) 0.000 0.0174(2) 0.000
N1 0.045(2) 0.042(3) 0.038(2) -0.0101(19) 0.024(2) -0.013(2)
N2 0.049(3) 0.043(3) 0.038(2) -0.010(2) 0.025(2) -0.015(2)
N3 0.042(2) 0.038(2) 0.040(2) 0.0074(19) 0.015(2) -0.008(2)
N4 0.039(2) 0.038(2) 0.038(2) 0.0056(18) 0.020(2) -0.0030(18)
N5 0.052(3) 0.035(2) 0.032(2) 0.0016(19) 0.010(2) -0.001(2)
C1 0.072(4) 0.051(3) 0.044(3) -0.009(3) 0.035(3) -0.022(3)
C2 0.045(3) 0.037(3) 0.036(3) -0.006(2) 0.021(2) -0.008(2)
C3 0.058(4) 0.057(4) 0.047(3) -0.012(3) 0.036(3) -0.019(3)
C4 0.058(4) 0.059(4) 0.040(3) -0.015(3) 0.030(3) -0.016(3)
C5 0.051(4) 0.092(6) 0.069(5) 0.035(4) 0.000(3) -0.023(4)
C6 0.041(3) 0.037(3) 0.041(3) 0.008(2) 0.016(2) -0.004(2)
C7 0.045(3) 0.044(3) 0.036(3) 0.007(2) 0.012(2) -0.003(3)
C8 0.039(3) 0.037(3) 0.041(3) 0.000(2) 0.013(2) -0.009(2)
C9 0.238(18) 0.033(5) 0.043(6) 0.000 0.017(8) 0.000
C10 0.076(6) 0.035(4) 0.034(4) 0.000 0.014(4) 0.000
C11 0.060(4) 0.029(3) 0.044(3) 0.005(2) 0.010(3) 0.002(3)

_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 N7 2.167(8) 5_564 ?
Cd1 N3 2.198(4) . ?
Cd1 N5 2.199(4) . ?
Cd1 N2 2.202(4) . ?
Cd1 N6 2.257(8) . ?
Cd2 N1 2.202(4) 3_445 ?
Cd2 N1 2.202(4) 4_544 ?
Cd2 N4 2.209(4) . ?
Cd2 N4 2.209(4) 2_554 ?
N1 C2 1.335(6) . ?
N1 C3 1.382(7) . ?
N1 Cd2 2.202(4) 3 ?
N2 C2 1.340(6) . ?
N2 C4 1.375(7) . ?
N3 C6 1.341(6) . ?
N3 C8 1.378(7) . ?
N4 C6 1.329(6) . ?
N4 C7 1.374(7) . ?
N5 C10 1.335(6) . ?
N5 C11 1.360(7) . ?
N6 N7 1.123(10) 5_564 ?
N6 C13 1.240(7) . ?
N6 C14 1.458(9) . ?
N6 C12 1.498(16) 5_564 ?
N7 N6 1.123(10) 5_564 ?
N7 C13 1.300(7) . ?
N7 C15 1.440(9) . ?
N7 C12 1.550(16) 5_564 ?
N7 Cd1 2.167(8) 5_564 ?
C1 C2 1.491(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C4 1.353(8) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C5 C6 1.493(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C7 C8 1.345(7) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C10 1.508(12) . ?
C10 N5 1.335(6) 2_553 ?
C11 C11 1.341(11) 2_553 ?
C11 H11A 0.9300 . ?
C12 C14 0.756(15) 5_564 ?
C12 C15 0.835(16) 5_564 ?
C12 N6 1.498(16) 5_564 ?
C12 N7 1.550(16) 5_564 ?
C12 C13 1.569(10) . ?
C13 N6 1.240(7) 5_564 ?
C13 N7 1.300(7) 5_564 ?
C13 C12 1.569(10) 5_564 ?
C14 C12 0.756(15) 5_564 ?
C14 C15 1.395(10) . ?
C15 C12 0.835(16) 5_564 ?

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
N7 Cd1 N3 102.1(2) 5_564 . ?
N7 Cd1 N5 105.1(3) 5_564 . ?
N3 Cd1 N5 109.93(16) . . ?
N7 Cd1 N2 107.4(2) 5_564 . ?
N3 Cd1 N2 115.26(16) . . ?
N5 Cd1 N2 115.62(16) . . ?
N7 Cd1 N6 29.3(3) 5_564 . ?
N3 Cd1 N6 126.2(2) . . ?
N5 Cd1 N6 106.5(3) . . ?
N2 Cd1 N6 81.0(2) . . ?
N1 Cd2 N1 103.6(2) 3_445 4_544 ?
N1 Cd2 N4 117.38(15) 3_445 . ?
N1 Cd2 N4 106.85(16) 4_544 . ?
N1 Cd2 N4 106.85(16) 3_445 2_554 ?
N1 Cd2 N4 117.38(15) 4_544 2_554 ?
N4 Cd2 N4 105.3(2) . 2_554 ?
C2 N1 C3 104.9(4) . . ?
C2 N1 Cd2 126.5(3) . 3 ?
C3 N1 Cd2 128.4(3) . 3 ?
C2 N2 C4 105.2(4) . . ?
C2 N2 Cd1 125.7(3) . . ?
C4 N2 Cd1 124.8(4) . . ?
C6 N3 C8 104.9(4) . . ?
C6 N3 Cd1 129.8(3) . . ?
C8 N3 Cd1 125.3(3) . . ?
C6 N4 C7 105.0(4) . . ?
C6 N4 Cd2 129.3(4) . . ?
C7 N4 Cd2 125.1(3) . . ?
C10 N5 C11 104.4(5) . . ?
C10 N5 Cd1 127.6(4) . . ?
C11 N5 Cd1 128.1(4) . . ?
N7 N6 C13 66.6(6) 5_564 . ?
N7 N6 C14 165.1(9) 5_564 . ?
C13 N6 C14 98.8(6) . . ?
N7 N6 C12 135.5(9) 5_564 5_564 ?
C13 N6 C12 69.2(6) . 5_564 ?
C14 N6 C12 29.6(6) . 5_564 ?
N7 N6 Cd1 70.9(6) 5_564 . ?
C13 N6 Cd1 135.5(6) . . ?
C14 N6 Cd1 123.9(6) . . ?
C12 N6 Cd1 153.0(7) 5_564 . ?
N6 N7 C13 61.0(5) 5_564 . ?
N6 N7 C15 159.1(9) 5_564 . ?
C13 N7 C15 98.1(6) . . ?
N6 N7 C12 127.0(9) 5_564 5_564 ?
C13 N7 C12 66.1(6) . 5_564 ?
C15 N7 C12 32.2(6) . 5_564 ?
N6 N7 Cd1 79.8(6) 5_564 5_564 ?
C13 N7 Cd1 138.8(5) . 5_564 ?
C15 N7 Cd1 120.2(6) . 5_564 ?
C12 N7 Cd1 148.3(7) 5_564 5_564 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 N2 112.8(4) . . ?
N1 C2 C1 123.2(5) . . ?
N2 C2 C1 124.0(5) . . ?
C4 C3 N1 108.7(5) . . ?
C4 C3 H3A 125.7 . . ?
N1 C3 H3A 125.7 . . ?
C3 C4 N2 108.4(5) . . ?
C3 C4 H4A 125.8 . . ?
N2 C4 H4A 125.8 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 N3 112.8(5) . . ?
N4 C6 C5 122.6(5) . . ?
N3 C6 C5 124.6(5) . . ?
C8 C7 N4 109.0(5) . . ?
C8 C7 H7A 125.5 . . ?
N4 C7 H7A 125.5 . . ?
C7 C8 N3 108.3(5) . . ?
C7 C8 H8A 125.8 . . ?
N3 C8 H8A 125.8 . . ?
N5 C10 N5 113.2(7) 2_553 . ?
N5 C10 C9 123.4(3) 2_553 . ?
N5 C10 C9 123.4(3) . . ?
C11 C11 N5 109.1(3) 2_553 . ?
C11 C11 H11A 125.5 2_553 . ?
N5 C11 H11A 125.5 . . ?
C14 C12 C15 122.3(16) 5_564 5_564 ?
C14 C12 N6 72.3(13) 5_564 5_564 ?
C15 C12 N6 160.6(16) 5_564 5_564 ?
C14 C12 N7 166.4(18) 5_564 5_564 ?
C15 C12 N7 66.6(11) 5_564 5_564 ?
N6 C12 N7 96.8(7) 5_564 5_564 ?
C14 C12 C13 119.7(16) 5_564 . ?
C15 C12 C13 115.5(14) 5_564 . ?
N6 C12 C13 47.6(4) 5_564 . ?
N7 C12 C13 49.3(4) 5_564 . ?
N6 C13 N6 180.0(9) . 5_564 ?
N6 C13 N7 127.6(5) . . ?
N6 C13 N7 52.4(5) 5_564 . ?
N6 C13 N7 52.4(5) . 5_564 ?
N6 C13 N7 127.6(5) 5_564 5_564 ?
N7 C13 N7 180.0(8) . 5_564 ?
N6 C13 C12 116.8(7) . . ?
N6 C13 C12 63.2(7) 5_564 . ?
N7 C13 C12 115.4(7) . . ?
N7 C13 C12 64.6(7) 5_564 . ?
N6 C13 C12 63.2(7) . 5_564 ?
N6 C13 C12 116.8(7) 5_564 5_564 ?
N7 C13 C12 64.6(7) . 5_564 ?
N7 C13 C12 115.4(7) 5_564 5_564 ?
C12 C13 C12 180.000(2) . 5_564 ?
C12 C14 C15 30.4(11) 5_564 . ?
C12 C14 N6 78.1(12) 5_564 . ?
C15 C14 N6 107.6(7) . . ?
C12 C15 C14 27.3(9) 5_564 . ?
C12 C15 N7 81.2(11) 5_564 . ?
C14 C15 N7 107.9(7) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.093