# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Yunqi Tian'
'Chun-Jie Jiang'
_publ_contact_author_name        'Yan-Tao Li'
_publ_contact_author_email       111lyt@163.com

data_CdIF-13
_database_code_depnum_ccdc_archive 'CCDC 801236'
#TrackingRef '- CdIF-13.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'cadmium 2-nitroimidazolate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4.50 H3 Cd0.75 N4.50 O3'
_chemical_formula_weight         252.41

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           tetragonal
_symmetry_space_group_name_H-M   I-42d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   18.0847(8)
_cell_length_b                   18.0847(8)
_cell_length_c                   9.9217(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3245.0(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    89
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_absorpt_coefficient_mu    2.034
_exptl_absorpt_correction_type   'empirical used sadabs'
_exptl_absorpt_correction_T_min  0.2930
_exptl_absorpt_correction_T_max  0.9052
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_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  'Bruker Apex-II Smart CCDC'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  '10 sec.'
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10045
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         29.17
_reflns_number_total             2072
_reflns_number_gt                1826
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_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.
There are still solvent accessible
void of 9.9% of the crystal, which merely the
water molecules are accessile to.
;

_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^)+(0.0513P)^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    mixed
_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   -0.05(4)
_refine_ls_number_reflns         2072
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0668
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_restrained_S_all      0.812
_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 0.5000 0.5000 0.5000 0.03050(13) Uani 1 4 d S . .
Cd2 Cd 0.2500 0.63769(2) 0.8750 0.03318(11) Uani 1 2 d S . .
O1 O 0.48691(16) 0.57683(17) 0.7510(4) 0.0497(7) Uani 1 1 d . . .
O2 O 0.40194(19) 0.5947(2) 0.9010(3) 0.0592(9) Uani 1 1 d . . .
O3 O 0.35157(16) 0.78333(18) 0.5341(3) 0.0475(8) Uani 1 1 d . . .
N1 N 0.38549(18) 0.51700(18) 0.5817(3) 0.0359(7) Uani 1 1 d . . .
N2 N 0.29568(17) 0.55822(19) 0.7207(3) 0.0389(8) Uani 1 1 d . . .
N3 N 0.20154(19) 0.7123(2) 0.7163(4) 0.0457(9) Uani 1 1 d . . .
N4 N 0.4219(2) 0.57464(19) 0.7894(3) 0.0403(8) Uani 1 1 d . . .
C1 C 0.3678(2) 0.5490(2) 0.6974(4) 0.0340(8) Uani 1 1 d . . .
C2 C 0.3184(2) 0.5040(3) 0.5250(4) 0.0482(11) Uani 1 1 d . . .
H2A H 0.3107 0.4812 0.4422 0.058 Uiso 1 1 calc R . .
C3 C 0.2641(2) 0.5295(2) 0.6083(5) 0.0477(10) Uani 1 1 d . . .
H3A H 0.2136 0.5276 0.5908 0.057 Uiso 1 1 calc R . .
N5 N 0.3190(2) 0.7500 0.6250 0.0342(9) Uani 1 2 d S . .
C4 C 0.2404(3) 0.7500 0.6250 0.0356(11) Uani 1 2 d S . .
C5 C 0.1312(2) 0.7274(4) 0.6804(6) 0.0693(18) Uani 1 1 d . . .
H5A H 0.0892 0.7098 0.7241 0.083 Uiso 1 1 calc R . .

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 0.03022(17) 0.03022(17) 0.0311(3) 0.000 0.000 0.000
Cd2 0.0345(2) 0.0370(2) 0.02808(18) 0.000 0.00387(16) 0.000
O1 0.0369(16) 0.0551(18) 0.0570(18) -0.0089(16) -0.0042(15) 0.0011(12)
O2 0.063(2) 0.077(2) 0.0380(18) -0.0180(16) -0.0013(15) 0.0128(18)
O3 0.0408(16) 0.0489(17) 0.0527(19) 0.0144(15) 0.0117(14) 0.0006(13)
N1 0.0349(16) 0.0391(18) 0.0337(17) -0.0052(13) 0.0076(13) -0.0048(14)
N2 0.0349(17) 0.0421(18) 0.0397(18) -0.0061(15) 0.0077(15) -0.0015(13)
N3 0.0339(17) 0.058(2) 0.045(2) 0.0217(17) 0.0057(15) 0.0030(16)
N4 0.046(2) 0.0358(17) 0.0391(19) -0.0040(15) -0.0012(16) 0.0079(15)
C1 0.039(2) 0.0315(19) 0.0315(19) 0.0035(15) 0.0047(16) -0.0025(16)
C2 0.038(2) 0.061(3) 0.045(2) -0.021(2) 0.0042(18) -0.005(2)
C3 0.037(2) 0.057(2) 0.050(3) -0.013(2) 0.006(2) -0.0091(18)
N5 0.036(2) 0.033(2) 0.034(2) 0.002(2) 0.000 0.000
C4 0.032(3) 0.040(3) 0.035(3) 0.007(2) 0.000 0.000
C5 0.031(2) 0.090(4) 0.087(4) 0.051(3) 0.007(2) 0.005(2)

_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 N1 2.245(3) 4_656 ?
Cd1 N1 2.245(3) 2_665 ?
Cd1 N1 2.245(3) 3_566 ?
Cd1 N1 2.245(3) . ?
Cd2 N3 2.252(3) 5_556 ?
Cd2 N3 2.252(3) . ?
Cd2 N2 2.256(3) . ?
Cd2 N2 2.256(3) 5_556 ?
O1 N4 1.236(5) . ?
O2 N4 1.220(4) . ?
O3 N5 1.235(3) . ?
N1 C1 1.325(5) . ?
N1 C2 1.357(5) . ?
N2 C1 1.335(5) . ?
N2 C3 1.356(5) . ?
N3 C4 1.334(4) . ?
N3 C5 1.349(5) . ?
N4 C1 1.416(5) . ?
C2 C3 1.365(6) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
N5 O3 1.235(3) 14_465 ?
N5 C4 1.420(7) . ?
C4 N3 1.334(4) 14_465 ?
C5 C5 1.370(10) 14_465 ?
C5 H5A 0.9300 . ?

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
N1 Cd1 N1 97.49(6) 4_656 2_665 ?
N1 Cd1 N1 137.68(17) 4_656 3_566 ?
N1 Cd1 N1 97.49(6) 2_665 3_566 ?
N1 Cd1 N1 97.49(6) 4_656 . ?
N1 Cd1 N1 137.68(17) 2_665 . ?
N1 Cd1 N1 97.49(6) 3_566 . ?
N3 Cd2 N3 106.3(2) 5_556 . ?
N3 Cd2 N2 135.54(12) 5_556 . ?
N3 Cd2 N2 92.86(13) . . ?
N3 Cd2 N2 92.86(13) 5_556 5_556 ?
N3 Cd2 N2 135.54(12) . 5_556 ?
N2 Cd2 N2 100.88(18) . 5_556 ?
C1 N1 C2 102.7(3) . . ?
C1 N1 Cd1 126.5(3) . . ?
C2 N1 Cd1 130.6(3) . . ?
C1 N2 C3 102.8(3) . . ?
C1 N2 Cd2 123.7(3) . . ?
C3 N2 Cd2 130.3(3) . . ?
C4 N3 C5 102.4(4) . . ?
C4 N3 Cd2 125.2(3) . . ?
C5 N3 Cd2 132.3(3) . . ?
O2 N4 O1 123.5(4) . . ?
O2 N4 C1 118.5(4) . . ?
O1 N4 C1 118.0(3) . . ?
N1 C1 N2 116.1(4) . . ?
N1 C1 N4 122.3(4) . . ?
N2 C1 N4 121.5(3) . . ?
N1 C2 C3 109.5(4) . . ?
N1 C2 H2A 125.2 . . ?
C3 C2 H2A 125.2 . . ?
N2 C3 C2 108.9(4) . . ?
N2 C3 H3A 125.6 . . ?
C2 C3 H3A 125.6 . . ?
O3 N5 O3 122.9(4) . 14_465 ?
O3 N5 C4 118.5(2) . . ?
O3 N5 C4 118.5(2) 14_465 . ?
N3 C4 N3 116.4(5) 14_465 . ?
N3 C4 N5 121.8(2) 14_465 . ?
N3 C4 N5 121.8(2) . . ?
N3 C5 C5 109.4(3) . 14_465 ?
N3 C5 H5A 125.3 . . ?
C5 C5 H5A 125.3 14_465 . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        29.17
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.062