STEM SerialED: achieving high-resolution data for ab initio structure determination of beam-sensitive nanocrystalline materials.
Hogan-Lamarre, Pascal; Luo, Yi; Bücker, Robert; Miller, R. J. Dwayne; Zou, Xiaodong; IUCrJ 11 (2024) 62–72; doi:10.1107/S2052252523009661

data_1570608
_publ_section_title
;
 STEM SerialED: achieving high-resolution data for ab initio structure
 determination of beam-sensitive nanocrystalline materials.
;
_journal_issue                   'Pt 1'
_journal_name_full               IUCrJ
_journal_page_first              62
_journal_page_last               72
_journal_paper_doi               10.1107/S2052252523009661
_journal_volume                  11
_journal_year                    2024
_chemical_formula_moiety         'O192 Si96, 9.92(O), 21.6(Na)'
_chemical_formula_sum            'Na21.6 O201.92 Si96'
_chemical_formula_weight         6423.94
_chemical_name_systematic        'Zeolite Y'
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.000(3)
_cell_length_b                   25.000(3)
_cell_length_c                   25.000(3)
_cell_measurement_reflns_used    1789
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.936
_cell_measurement_theta_min      0.039
_cell_volume                     15625(3)
_computing_cell_refinement       'Diffractem and CrystFEL (Buecker et al. 2021)'
_computing_data_collection       'Instamatic (Smeets et al. 2018)'
_computing_data_reduction        'Diffractem and CrystFEL (Buecker et al. 2021)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Themis Z S/TEM 300kV'
_diffrn_measurement_method       SerialED
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0196
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_unetI/netI     0.1784
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       1
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1789
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        0.674
_diffrn_reflns_theta_max         0.936
_diffrn_reflns_theta_min         0.039
_diffrn_source                   electron
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  8
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             2123
_exptl_crystal_size_max          0.0005
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0005
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.052
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.052
_refine_ls_R_factor_all          0.3127
_refine_ls_R_factor_gt           0.3010
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_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          0.6077
_refine_ls_wR_factor_ref         0.6136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1550
_reflns_number_total             1789
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            of5002.cif
_cod_data_source_block           FAU_SerialED
_cod_depositor_comments
;Adding full bibliography for 1570607--1570609.cif.

 Adding full bibliography for 1570607--1570609.cif.
;
_cod_original_cell_volume        15625(5)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Na21.60 O201.92 Si96'
_cod_database_code               1570608
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              4945
_shelx_hkl_checksum              45692