Structural Evolution of Ag-LEV Zeolite upon Heating: An In Situ Single-Crystal X-ray Diffraction (SC-XRD) and X-ray Absorption Spectroscopy (XAS) Study.
Cametti, Georgia; Scheinost, Andreas C.; Churakov, Sergey V.; ACS omega 5 (2020) 31774–31783; doi:10.1021/acsomega.0c04455

data_4518283
_publ_section_title
;
 Structural Evolution of Ag-LEV Zeolite upon Heating: An In Situ
 Single-Crystal X-ray Diffraction (SC-XRD) and X-ray Absorption
 Spectroscopy (XAS) Study.
;
_journal_issue                   49
_journal_name_full               'ACS omega'
_journal_page_first              31774
_journal_page_last               31783
_journal_paper_doi               10.1021/acsomega.0c04455
_journal_volume                  5
_journal_year                    2020
_chemical_formula_sum            'Ag3.41 O46.34 Si18'
_chemical_formula_weight         1614.95
_chemical_name_common            Ag-levyne
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_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
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_cell_length_b                   13.3661(4)
_cell_length_c                   22.6328(8)
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_cell_measurement_temperature    323(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.5
_cell_volume                     3501.70(19)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      323(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'APEX II'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         27.304
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            gray-yellowish
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2349
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0597
_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^)+(0.1141P)^2^+37.3605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                873
_reflns_number_total             988
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c04455_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4518279--4518286.cif.'
_cod_original_cell_volume        3501.7(2)
_cod_database_code               4518283
_shelxl_version_number           2014-1
_shelx_res_checksum              89336
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