The structure of RUB-1, (C8H16N)6[B6Si48O108], a boron containing levyne-type zeolite, occluding N-methyl-quinuclidinium in the cage-like pores
Gruenewald-Lueke, Antje; Grosskreuz, Isabel; Gies, Hermann; Marler, Bernd; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 923–925; doi:10.1515/ncrs-2023-0279

data_8107601
_publ_section_title
;
 The structure of RUB-1, (C8H16N)6[B6Si48O108], a boron containing
 levyne-type zeolite, occluding N-methyl-quinuclidinium in the cage-like
 pores
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              923
_journal_page_last               925
_journal_paper_doi               10.1515/ncrs-2023-0279
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'B6 O108 Si48 C48 H96 N6'
_chemical_formula_structural     '(C8H16N)6 [B6Si48O108]'
_chemical_formula_sum            'C48 H96 B6 N6 O108 Si48'
_chemical_formula_weight         3898.22
_chemical_name_common            RUB-1
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            1
_cell_length_a                   12.8892(1)
_cell_length_b                   12.8892(1)
_cell_length_c                   22.3058(2)
_cell_measurement_temperature    293
_cell_volume                     3209.23(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_detector                 BRAUN
_diffrn_detector_area_resol_mean 6?theta
_diffrn_detector_type            'Position sensitive detector'
_diffrn_measurement_device_type  'Siemens D5000'
_diffrn_measurement_method       'Debye-Scherrer Geometry'
_diffrn_radiation_monochromator  'Ge (111)'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    2.02(2)
_pd_char_colour                  colourless
_pd_char_particle_morphology     isometric
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.007756
_pd_meas_2theta_range_max        97.98511
_pd_meas_2theta_range_min        8.04654
_pd_meas_number_of_points        11597
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.007756
_pd_proc_2theta_range_max        97.9767
_pd_proc_2theta_range_min        8.0381
_pd_proc_ls_background_function  'Linear interpolation between bgrd. points'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'Thompson-Cox-Hastings pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        1.6227
_pd_proc_ls_prof_wR_expected     1.3367
_pd_proc_ls_prof_wR_factor       2.2590
_pd_proc_wavelength              1.540600
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   isometric
_refine_ls_goodness_of_fit_all   1.6901
_refine_ls_number_parameters     26
_refine_ls_number_reflns         466
_refine_ls_number_restraints     30
_refine_ls_R_I_factor            4.1003
_cod_data_source_file            suppl_j_ncrs-2023-0279_suppl_001.cif
_cod_data_source_block           RUB-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        3209.23(4)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'B6 O108 Si48 C48 H96 N6'
_cod_database_code               8107601
_pd_proc_ls_prof_cr_factor       10.1552
_pd_proc_ls_prof_cwr_factor      7.4999
_pd_proc_ls_prof_cwr_expected    4.4376
_pd_proc_ls_prof_chi2            2.8563
_pd_proc_ls_prof_echi2           2.8811