A multi-dimensional quasi-zeolite with 12 ×10 ×7-ring channels demonstrates high thermal stability and good gas adsorption selectivity
Liang, Jie; Xia, Wei; Sun, Junliang; Su, Jie; Dou, Maofeng; Zou, Ruqiang; Liao, Fuhui; Wang, Yingxia; Lin, Jianhua; Chem. Sci. 7 (2016) 3025–; doi:10.1039/C5SC04916D

data_1542316
_publ_section_title
;
 A multi-dimensional quasi-zeolite with 12 \\times 10 \\times 7-ring
 channels demonstrates high thermal stability and good gas adsorption
 selectivity
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3025
_journal_paper_doi               10.1039/C5SC04916D
_journal_volume                  7
_journal_year                    2016
_chemical_compound_source        GeO2
_chemical_formula_moiety         'Ge14.27 O31 Si0.73, C6 H16 N, C6 H13 N'
_chemical_formula_sum            'C12 H32 Ge13.75 N2 O31 Si1.25'
_chemical_formula_weight         1733.62
_chemical_melting_point          1000
_chemical_name_common            germanate
_chemical_name_systematic        PKU-15
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-04-11 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.8108(5)
_cell_length_b                   19.7138(7)
_cell_length_c                   23.9394(9)
_cell_measurement_reflns_used    6177
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.2923
_cell_measurement_theta_min      2.9326
_cell_volume                     7933.6(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21706
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.939
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.903
_exptl_crystal_description       plate
_exptl_crystal_F_000             6588
_exptl_crystal_preparation       'CO2 adsorption'
_exptl_crystal_recrystallization_method 'Hydrothermal Synthesis'
_refine_diff_density_max         3.453
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7987
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+84.7570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6038
_reflns_number_total             7987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc04916d2.cif
_cod_data_source_block           7
_cod_depositor_comments          'Adding full bibliography for 1542316.cif.'
_cod_database_code               1542316
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              15187