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_1540676
_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         'O48 Si24'
_chemical_formula_sum            'O48 Si24'
_chemical_formula_weight         1442.16
_chemical_name_common            Slicalite-1
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_audit_update_record
;
2012-11-11 deposited with the CCDC.
2015-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.866(4)
_cell_length_b                   20.099(4)
_cell_length_c                   13.362(3)
_cell_measurement_reflns_used    139859
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      33.94
_cell_measurement_theta_min      0.38
_cell_volume                     5335.0(19)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Bruker SHELXTL ver2008'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL ver2008'
_computing_structure_solution    'Bruker SHELXTL ver2008'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.66999
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41330
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_correction_T_min  0.9724
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
?
;
_refine_diff_density_max         2.576
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.1053
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2917
_refine_ls_wR_factor_ref         0.3011
_reflns_number_gt                7250
_reflns_number_total             10628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ee02843d1.cif
_cod_data_source_block           sl-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1540676--1540679.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1540676