ITQ-54: a multi-dimensional extra-large pore zeolite with 20 ×14 ×12-ring channels
Jiang, Jiuxing; Yun, Yifeng; Zou, Xiaodong; Jorda, Jose Luis; Corma, Avelino; Chem. Sci. 6 (2015) 480–; doi:10.1039/C4SC02577F

data_1517963
_publ_section_title
;
 ITQ-54: a multi-dimensional extra-large pore zeolite with 20 \\times 14
 \\times 12-ring channels
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              480
_journal_paper_doi               10.1039/C4SC02577F
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'F0.5 O32.5 Si16'
_chemical_formula_weight         978.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.5850(3)
_cell_length_b                   24.9260(3)
_cell_length_c                   15.9390(3)
_cell_measurement_temperature    293(2)
_cell_volume                     10562.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.627
_diffrn_measured_fraction_theta_max 0.627
_diffrn_radiation_source         LaB6
_diffrn_radiation_type           'Electron 200kV'
_diffrn_radiation_wavelength     0.0197
_diffrn_reflns_av_R_equivalents  0.3246
_diffrn_reflns_av_sigmaI/netI    0.1295
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10593
_diffrn_reflns_theta_full        20.79
_diffrn_reflns_theta_max         20.79
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1269
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.019(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   3.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1913
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      3.132
_refine_ls_R_factor_all          0.3174
_refine_ls_R_factor_gt           0.2892
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5607
_refine_ls_wR_factor_ref         0.6068
_reflns_number_gt                1472
_reflns_number_total             1913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc02577f3.cif
_cod_data_source_block           ITQ-54_as-made_RED
_cod_depositor_comments          'Adding full bibliography for 1517963.cif.'
_cod_original_formula_sum        'F0.50 O32.50 Si16'
_cod_database_code               1517963