Synthesis and structure of the medium-pore zeolite PST-35 with two interconnected cages of unusual orthorhombic shape
Kemp, Kingsley Christian; Choi, Wanuk; Jo, Donghui; Park, Sung Hwan; Hong, Suk Bong; Chemical Science  (2022) –; doi:10.1039/D2SC03628B

data_1567471
_publ_section_title
;
 Synthesis and structure of the medium-pore zeolite PST-35 with two
 interconnected cages of unusual orthorhombic shape
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC03628B
_journal_year                    2022
_chemical_formula_sum            'C19.18 H36.23 F2 Ge5.99 N4.26 O80 Si34.01'
_chemical_formula_weight         3034.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2022-05-17 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.63(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.573(4)
_cell_length_b                   22.578(5)
_cell_length_c                   12.562(3)
_cell_measurement_reflns_used    8692
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.186
_cell_measurement_theta_min      1.953
_cell_volume                     5035(3)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL 6D Program'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.403
_diffrn_measured_fraction_theta_max 0.704
_diffrn_measurement_device_type  'MX225-HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.95116
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.403
_diffrn_reflns_Laue_measured_fraction_max 0.704
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3400
_diffrn_reflns_point_group_measured_fraction_full 0.403
_diffrn_reflns_point_group_measured_fraction_max 0.704
_diffrn_reflns_theta_full        34.799
_diffrn_reflns_theta_max         28.186
_diffrn_reflns_theta_min         1.953
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    4.888
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8130
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3014
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         1893
_refine_ls_number_restraints     573
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1548P)^2^+15.4677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1509
_reflns_number_total             1893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc03628b2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        5035(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1567471
_shelxl_version_number           2014-3
_shelx_res_checksum              45173