Heterogeneous postassembly modification of zirconium metal-organic cages in supramolecular frameworks.
Liu, Guoliang; Yang, Ziqi; Zhou, Mi; Wang, Yuxiang; Yuan, Daqiang; Zhao, Dan; Chemical communications (Cambridge, England) 57 (2021) 6276–6279; doi:10.1039/d1cc01606g

data_7128357
_publ_section_title
;
 Heterogeneous postassembly modification of zirconium metal-organic cages
 in supramolecular frameworks.
;
_journal_issue                   51
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6276
_journal_page_last               6279
_journal_paper_doi               10.1039/d1cc01606g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C108 H60 Cl6 N6 O40 Zr12'
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_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-09-05 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.5594
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_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_l_min       -35
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         72.162
_diffrn_reflns_theta_min         4.005
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.958
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19222
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.918
_exptl_crystal_description       cubic
_exptl_crystal_F_000             13216
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.564
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2385
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_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0889
_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^)+(0.1414P)^2^+890.2360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2618
_refine_ls_wR_factor_ref         0.3196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1383
_reflns_number_total             2385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01606g2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7128357.cif.'
_cod_original_cell_volume        49048(2)
_cod_database_code               7128357
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              45338
_shelx_fab_checksum              71816