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_1540679
_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         'O192 Si96'
_chemical_formula_sum            'O192 Si96'
_chemical_formula_weight         5768.64
_chemical_name_common            Silicalite-1
_chemical_name_systematic        Silicalite-1
_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                 90.84(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.347(3)
_cell_length_b                   20.082(4)
_cell_length_c                   19.827(4)
_cell_measurement_temperature    150(2)
_cell_volume                     5313.7(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 Version 3.2i'
_computing_publication_material  'Diamond Version 3.2i'
_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 0.939
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_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            52246
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.535
_diffrn_reflns_theta_min         1.804
_exptl_absorpt_coefficient_mu    0.639
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2880
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water'
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         2.704
_refine_diff_density_min         -1.836
_refine_diff_density_rms         0.460
_refine_ls_extinction_coef       0.0231(18)
_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   1.135
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         14330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.1199
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1836P)^2^+151.9822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3915
_refine_ls_wR_factor_ref         0.3963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13311
_reflns_number_total             14330
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ee02843d1.cif
_cod_data_source_block           SL-1-150K
_cod_depositor_comments
'Adding full bibliography for 1540676--1540679.cif.'
_cod_original_cell_volume        5313.8(19)
_cod_database_code               1540679
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              2342