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_1560858
_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 Co72 N96 O336)'
_chemical_formula_sum            'C30 H17 Co3 N4 O14'
_chemical_formula_weight         834.26
_chemical_name_systematic        ST-sod-Co
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2020-09-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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                   33.2828(3)
_cell_length_b                   33.2828(3)
_cell_length_c                   33.2828(3)
_cell_measurement_reflns_used    7458
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      75.3020
_cell_measurement_theta_min      3.7250
_cell_volume                     36868.8(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(4)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28342
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.344
_diffrn_reflns_theta_min         3.253
_exptl_absorpt_coefficient_mu    6.630
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88832
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.899
_exptl_crystal_description       cube
_exptl_crystal_F_000             9960
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3601
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0759
_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^)+(0.1363P)^2^+216.2714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2216
_refine_ls_wR_factor_ref         0.2401
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2715
_reflns_number_total             3601
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc06841a2.cif
_cod_data_source_block           ST-sod-Co
_cod_depositor_comments
'Adding full bibliography for 1560858--1560860.cif.'
_cod_original_cell_volume        36868.9(10)
_cod_database_code               1560858
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C8(H8)
;
_shelx_res_checksum              9306
_shelx_hkl_checksum              2470
_shelx_fab_checksum              28878
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'