Capture of iodine and organic iodides using silica zeolites and the semiconductor behaviour of iodine in a silica zeolite
Pham, Tung Cao Thanh; Docao, Son; Hwang, In Chul; Song, Mee Kyung; Choi, Do Young; Moon, Dohyun; Oleynikov, Peter; Yoon, Kyung Byung; Energy Environ. Sci. 9 (2016) 1050–; doi:10.1039/C5EE02843D

data_1540678
_publ_section_title
;
 Capture of iodine and organic iodides using silica zeolites and the
 semiconductor behaviour of iodine in a silica zeolite
;
_journal_issue                   3
_journal_name_full               'Energy Environ. Sci.'
_journal_page_first              1050
_journal_paper_doi               10.1039/C5EE02843D
_journal_volume                  9
_journal_year                    2016
_chemical_formula_moiety         'I24 O192 Si96'
_chemical_formula_sum            'I24 O192 Si96'
_chemical_formula_weight         8814.24
_chemical_name_common            I2@SL-1
_chemical_name_systematic        'Iodine Silicalte-1'
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-07 deposited with the CCDC.
2015-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.72(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.354(3)
_cell_length_b                   20.087(4)
_cell_length_c                   19.868(4)
_cell_measurement_temperature    150(2)
_cell_volume                     5329.0(19)
_computing_cell_refinement       'HKL3000 (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        'HKL3000 (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'Diamond 3.2f'
_computing_publication_material  'Diamond 3.2f'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 4096
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56158
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.548
_diffrn_reflns_theta_min         1.502
_exptl_absorpt_coefficient_mu    4.005
_exptl_absorpt_correction_T_max  0.9681
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         6.243
_refine_diff_density_min         -2.155
_refine_diff_density_rms         0.447
_refine_ls_extinction_coef       0.0040(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         15475
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.1293
_refine_ls_shift/su_max          0.487
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1976P)^2^+192.3343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3674
_refine_ls_wR_factor_ref         0.3720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14203
_reflns_number_total             15475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ee02843d1.cif
_cod_data_source_block           150K-I2@SL-1
_cod_depositor_comments
'Adding full bibliography for 1540676--1540679.cif.'
_cod_database_code               1540678
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.968
_shelx_res_checksum              61660