Using Crystallography and NMR to Count the Number of Three-Aluminum Six-Rings in Fully Zn2±Exchanged Zeolite Y. These Six-Rings Concentrate at Single Six-Ring Positions
Moon, Dae Jun; Lim, Woo Taik; Peterson, Brian K.; Seff, Karl; The Journal of Physical Chemistry C 125 (2021) 583–592; doi:10.1021/acs.jpcc.0c09682

data_1559945
_publ_section_title
;
 Using Crystallography and NMR to Count the Number of Three-Aluminum
 Six-Rings in Fully Zn2+-Exchanged Zeolite Y. These Six-Rings Concentrate
 at Single Six-Ring Positions
;
_journal_issue                   1
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              583
_journal_page_last               592
_journal_paper_doi               10.1021/acs.jpcc.0c09682
_journal_volume                  125
_journal_year                    2021
_chemical_formula_sum            'O389.83 Si192 Zn35.41'
_chemical_formula_weight         13944.86
_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-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   24.7327(3)
_cell_length_b                   24.7327(3)
_cell_length_c                   24.7327(3)
_cell_measurement_temperature    100(1)
_cell_volume                     15129.2(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.944
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.0061
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       2
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3378
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         33.520
_diffrn_reflns_theta_min         2.064
_exptl_absorpt_coefficient_mu    1.693
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             6868
_refine_diff_density_max         1.862
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.00033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1942
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.978
_refine_ls_shift/su_mean         0.269
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+108.9077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1728
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1817
_reflns_number_total             1942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ZnY623-1.cif
_cod_data_source_block           ZnY623-1
_cod_depositor_comments
'Adding full bibliography for 1559931--1559945.cif.'
_cod_original_cell_volume        15129.2(6)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               1559945
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              58419
_shelx_hkl_checksum              25853