A novel cadmium imidazolate framework (CdIF) with ice-XII structure of itv topology
Li, Yan-Tao; Yao, Shi-Yan; Wang, Yan; Cui, Ke-Hui; Li, Hai-Qin; Wang, Xin; Zhu, Jian-Qi; Li, Jia; Tian, Yun-Qi; CrystEngComm 13 (2011) 3470–; doi:10.1039/c1ce05055a

data_7215308
_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/[\s^2^(Fo^2^)+(0.0513P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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