#------------------------------------------------------------------------------
#$Date: 2024-08-07 01:09:14 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294012 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/06/1570608.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1570608
loop_
_publ_author_name
'Hogan-Lamarre, Pascal'
'Luo, Yi'
'Bücker, Robert'
'Miller, R. J. Dwayne'
'Zou, Xiaodong'
_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/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.28606(9) 0.37518(9) 0.55385(10) 0.0169(8) Uani 1 1 d . . . . .
Na1 Na 0.2599(8) 0.4901(8) 0.4901(8) 0.064(10) Uani 0.73(9) 6 d S T . . .
Na2 Na 0.3200(5) 0.3200(5) 0.4300(5) 0.039(6) Uani 0.62(8) 6 d S T . . .
O1 O 0.2475(2) 0.3935(3) 0.5025(2) 0.0287(14) Uani 1 2 d S T P . .
O2 O 0.2500 0.3554(2) 0.6054(2) 0.0336(16) Uani 1 2 d S T P . .
O3 O 0.3210(3) 0.4290(3) 0.5703(4) 0.042(2) Uani 1 2 d S T P . .
O4 O 0.32477(18) 0.32477(18) 0.5321(3) 0.0283(14) Uani 1 2 d S T P . .
OW O 0.3348(6) 0.3348(6) 0.3348(6) 0.049(10) Uani 0.62(10) 6 d S T . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Si1 O3 109.7(4) . . ?
O2 Si1 O1 111.6(3) . . ?
O3 Si1 O1 105.8(4) . . ?
O2 Si1 O4 110.1(3) . . ?
O3 Si1 O4 112.7(4) . . ?
O1 Si1 O4 106.9(3) . . ?
O1 Na1 O1 103.4(9) 82_545 31_554 ?
O1 Na1 O1 103.4(9) 82_545 . ?
O1 Na1 O1 103.4(9) 31_554 . ?
OW Na2 OW 71.4(11) 52_455 75_545 ?
OW Na2 OW 71.4(11) 52_455 . ?
OW Na2 OW 71.4(11) 75_545 . ?
OW Na2 O4 95.7(4) 52_455 80_545 ?
OW Na2 O4 163.9(10) 75_545 80_545 ?
OW Na2 O4 95.7(4) . 80_545 ?
OW Na2 O4 163.9(10) 52_455 59_455 ?
OW Na2 O4 95.7(4) 75_545 59_455 ?
OW Na2 O4 95.7(4) . 59_455 ?
O4 Na2 O4 95.2(6) 80_545 59_455 ?
OW Na2 O4 95.7(4) 52_455 . ?
OW Na2 O4 95.7(4) 75_545 . ?
OW Na2 O4 163.9(10) . . ?
O4 Na2 O4 95.2(6) 80_545 . ?
O4 Na2 O4 95.2(6) 59_455 . ?
Si1 O1 Si1 144.3(5) . 142_656 ?
Si1 O1 Na1 107.1(2) . . ?
Si1 O1 Na1 107.1(2) 142_656 . ?
Si1 O2 Si1 140.1(5) . 18_545 ?
Si1 O3 Si1 142.7(7) . 157_665 ?
Si1 O4 Si1 139.5(5) 110 . ?
Si1 O4 Na2 109.3(3) 110 . ?
Si1 O4 Na2 109.3(3) . . ?
Na2 OW Na2 105.8(8) 52_455 75_545 ?
Na2 OW Na2 105.8(8) 52_455 . ?
Na2 OW Na2 105.8(8) 75_545 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O2 1.649(3) . ?
Si1 O3 1.656(4) . ?
Si1 O1 1.670(3) . ?
Si1 O4 1.679(3) . ?
Na1 O1 2.454(16) 82_545 ?
Na1 O1 2.454(16) 31_554 ?
Na1 O1 2.454(16) . ?
Na2 OW 2.44(2) 52_455 ?
Na2 OW 2.44(2) 75_545 ?
Na2 OW 2.44(2) . ?
Na2 O4 2.560(14) 80_545 ?
Na2 O4 2.560(14) 59_455 ?
Na2 O4 2.560(14) . ?
O1 Si1 1.670(3) 142_656 ?
O2 Si1 1.649(3) 18_545 ?
O3 Si1 1.656(4) 157_665 ?
O4 Si1 1.679(3) 110 ?
OW Na2 2.44(2) 52_455 ?
OW Na2 2.44(2) 75_545 ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-05-07T16:33:00+03:00
;
 Marked entry as measured using electrons as the radiation probe.
 Updated bibliographic information.
;
