Zirconium Metal-organic Cage Decorated with Squaramides Imparts Dual Activation for Chemical Fixation of CO2 under Mild Conditions
Zhao, Xiaoli; Tang, Yue; Wang, Yuxuan; Rong, Xinjing; Wu, Pengyan; Li, Zihan; Cai, Ning; Deng, Xinyi; Wang, Jian; Chemical Communications  (2023) –; doi:10.1039/D3CC02953K

data_7132016
_publ_section_title
;
 Zirconium Metal-organic Cage Decorated with Squaramides Imparts Dual
 Activation for Chemical Fixation of CO2 under Mild Conditions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02953K
_journal_year                    2023
_chemical_formula_sum            'C104 H110 Cl2 N10 O30 Zr6'
_chemical_formula_weight         2598.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-31 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                79.0630(10)
_cell_angle_beta                 76.5090(10)
_cell_angle_gamma                82.186(2)
_cell_formula_units_Z            2
_cell_length_a                   14.5715(15)
_cell_length_b                   15.2988(16)
_cell_length_c                   27.002(3)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.232
_cell_measurement_theta_min      2.751
_cell_volume                     5720.5(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28700
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.785
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             2636
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.324
_refine_diff_density_min         -1.812
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1450
_refine_ls_number_reflns         19802
_refine_ls_number_restraints     1881
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0587
_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^)+(0.1038P)^2^+11.1640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15088
_reflns_number_total             19802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02953k2.cif
_cod_data_source_block           1_sq
_cod_original_cell_volume        5720.4(10)
_cod_database_code               7132016
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.909
_shelx_res_checksum              17707
_shelx_hkl_checksum              87419
_shelx_fab_checksum              51030