A window-space-directed assembly strategy for the construction of supertetrahedron-based zeolitic mesoporous metal-organic frameworks with ultramicroporous apertures for selective gas adsorption.
Zhang, Lei; Li, Fangfang; You, Jianjun; Hua, Nengbin; Wang, Qianting; Si, Junhui; Chen, Wenzhe; Wang, Wenjing; Wu, Xiaoyuan; Yang, Wenbin; Yuan, Daqiang; Lu, Canzhong; Liu, Yanrong; Al-Enizi, Abdullah M; Nafady, Ayman; Ma, Shengqian; Chemical science 12 (2021) 5767–5773; doi:10.1039/d0sc06841a

data_1560860
_publ_section_title
;
 A window-space-directed assembly strategy for the construction of
 supertetrahedron-based zeolitic mesoporous metal-organic frameworks with
 ultramicroporous apertures for selective gas adsorption.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              5767
_journal_page_last               5773
_journal_paper_doi               10.1039/d0sc06841a
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         '0.04(C720 H425 Co48 N96 O336 Ti24)'
_chemical_formula_sum            'C30 H17 Co2 N4 O14 Ti'
_chemical_formula_weight         818.53
_chemical_name_systematic        ST-sod-Co/Ti
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-09-02 deposited with the CCDC.	2021-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   33.2244(2)
_cell_length_b                   33.2244(2)
_cell_length_c                   33.2244(2)
_cell_measurement_reflns_used    31556
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      60.7090
_cell_measurement_theta_min      2.2930
_cell_volume                     36675.1(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34050
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            80009
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         61.009
_diffrn_reflns_theta_min         3.658
_exptl_absorpt_coefficient_mu    3.826
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74629
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.889
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             9800
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0917P)^2^+119.5562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3589
_reflns_number_total             3954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc06841a2.cif
_cod_data_source_block           "'ST-sod-CoTi'"
_cod_depositor_comments
'Adding full bibliography for 1560858--1560860.cif.'
_cod_original_cell_volume        36675.1(7)
_cod_database_code               1560860
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.500
_shelx_estimated_absorpt_t_min   0.290
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N2A, C14}
3. Restrained planarity
 C10_$1, N2_$1, C10, N2, C10_$2, N2_$2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(N2) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq,
Uanis(C9A) \\sim Ueq, Uanis(N2A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim
Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(N2A) = Uanis(C14)
5. Rigid body (RIGU) restrains
 N2, C10, N2, C10, N2, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C7A)=Sof(H7A)=Sof(C8A)=1-FVAR(1)
 Sof(C9A)=Sof(N2A)=Sof(C14)=0.5*(1-FVAR(2))
 Sof(C9)=Sof(N2)=Sof(C10)=0.5*FVAR(2)
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C7A(H7A)
;
_shelx_res_checksum              38103
_shelx_hkl_checksum              34905
_shelx_fab_checksum              51935