Adsorption of Iodine Based on a Tetrazolate Framework with Microporous Cages and Mesoporous Cages.
Jiang, Zhi-Qiang; Wang, Fei; Zhang, Jian; Inorganic chemistry 55 (2016) 13035–13038; doi:10.1021/acs.inorgchem.6b02696

data_4349361
_publ_section_title
;
 Adsorption of Iodine Based on a Tetrazolate Framework with Microporous
 Cages and Mesoporous Cages.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              13035
_journal_page_last               13038
_journal_paper_doi               10.1021/acs.inorgchem.6b02696
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C16 H12 N20 O8 Zn3'
_chemical_formula_sum            'C16 H12 N20 O8 Zn3'
_chemical_formula_weight         808.63
_space_group_crystal_system      cubic
_space_group_IT_number           203
_space_group_name_Hall           '-F 2uv 2vw 3'
_space_group_name_H-M_alt        'F d -3 :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   41.393(2)
_cell_length_b                   41.393(2)
_cell_length_c                   41.393(2)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.41
_cell_volume                     70922(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1172
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            90347
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         2.145
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.247
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             19288
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.216
_refine_diff_density_min         -1.872
_refine_diff_density_rms         0.311
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6645
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.958
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.1444
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4236
_refine_ls_wR_factor_ref         0.4438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5369
_reflns_number_total             6645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02696_si_002.cif
_cod_data_source_block           a_sq
_cod_original_cell_volume        70922(10)
_cod_original_sg_symbol_H-M      'F d -3'
_cod_database_code               4349361
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              69689
_shelx_hkl_checksum              71238
_shelx_fab_checksum              70614