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#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/53/7215308.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7215308
loop_
_publ_author_name
'Li, Yan-Tao'
'Yao, Shi-Yan'
'Wang, Yan'
'Cui, Ke-Hui'
'Li, Hai-Qin'
'Wang, Xin'
'Zhu, Jian-Qi'
'Li, Jia'
'Tian, Yun-Qi'
_publ_section_title
;
 A novel cadmium imidazolate framework (CdIF) with ice-XII structure of
 itv topology
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3470
_journal_paper_doi               10.1039/c1ce05055a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C4.5 H3 Cd0.75 N4.5 O3'
_chemical_formula_weight         252.41
_chemical_name_common            'cadmium 2-nitroimidazolate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.0847(8)
_cell_length_b                   18.0847(8)
_cell_length_c                   9.9217(9)
_cell_measurement_reflns_used    89
_cell_measurement_temperature    293(2)
_cell_volume                     3245.0(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker Apex-II Smart CCDC'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10045
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.25
_diffrn_standards_interval_time  '10 sec.'
_exptl_absorpt_coefficient_mu    2.034
_exptl_absorpt_correction_T_max  0.9052
_exptl_absorpt_correction_T_min  0.2930
_exptl_absorpt_correction_type   'empirical used sadabs'
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0513P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                1826
_reflns_number_total             2072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05055a.txt
_cod_data_source_block           CdIF-13
_cod_original_sg_symbol_H-M      I-42d
_cod_original_formula_sum        'C4.50 H3 Cd0.75 N4.50 O3'
_cod_database_code               7215308
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'
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
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_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'
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
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 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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 .
