PST-33: A Four-Layer ABC-6 Zeolite with the Stacking Sequence AABC
Lee, Hwajun; Choi, Wanuk; Choi, Hyun June; Hong, Suk Bong; ACS Materials Letters 2 (2020) 981–985; doi:10.1021/acsmaterialslett.0c00232

data_4517856
_publ_section_title
;
 PST-33: A Four-Layer ABC-6 Zeolite with the Stacking Sequence AABC
;
_journal_issue                   8
_journal_name_full               'ACS Materials Letters'
_journal_page_first              981
_journal_page_last               985
_journal_paper_doi               10.1021/acsmaterialslett.0c00232
_journal_volume                  2
_journal_year                    2020
_chemical_formula_sum            'C1.77 H3.53 N0.22 Na0.45 O8.34 Si4'
_chemical_formula_weight         283.99
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.9952(18)
_cell_length_b                   12.9952(18)
_cell_length_c                   10.177(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1488.4(4)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.1274
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12334
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.852
_diffrn_reflns_theta_min         1.782
_exptl_absorpt_coefficient_mu    0.641
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.735
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2473
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.1026
_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^)+(0.1932P)^2^+3.5667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2975
_refine_ls_wR_factor_ref         0.3185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1928
_reflns_number_total             2473
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tz0c00232_si_001.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 4517856.cif.

 Adding full bibliography for 4517856.cif.
;
_cod_original_cell_volume        1488.4(5)
_cod_database_code               4517856
_shelx_estimated_absorpt_t_min   0.994
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2014-3
_shelx_res_checksum              8704
_shelx_hkl_checksum              18589