Zinc(ii) and cadmium(ii) metal-organic frameworks with 4-imidazole containing tripodal ligand: sorption and anion exchange properties.
Chen, Shui-Sheng; Wang, Peng; Takamizawa, Satoshi; Okamura, Taka-Aki; Chen, Min; Sun, Wei-Yin; Dalton transactions (Cambridge, England : 2003) 43 (2014) 6012–6020; doi:10.1039/c3dt53388c

data_7029497
_publ_section_title
;
 Zinc(ii) and cadmium(ii) metal-organic frameworks with 4-imidazole
 containing tripodal ligand: sorption and anion exchange properties.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6012
_journal_page_last               6020
_journal_paper_doi               10.1039/c3dt53388c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C30 H42 Cd Cl2 N12 O18.50'
_chemical_formula_sum            'C30 H42 Cd Cl2 N12 O18.5'
_chemical_formula_weight         1050.05
_chemical_name_systematic        'C30 H42 Cd Cl2 N12 O18.50'
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2013-12-19
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.542(5)
_cell_length_b                   17.542(5)
_cell_length_c                   17.542(5)
_cell_measurement_reflns_used    14861
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     5398(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37771
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         3.285
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.8956
_exptl_absorpt_correction_T_min  0.8719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1586
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1153P)^2^+9.8220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1082
_reflns_number_total             1586
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt53388c.txt
_cod_data_source_block           2
_cod_original_cell_volume        5398(5)
_cod_original_formula_sum        'C30 H42 Cd Cl2 N12 O18.50'
_cod_database_code               7029497
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.894