A [(M2)6L8] metal–organic polyhedron with high CO2 uptake and efficient chemical conversion of CO2 under ambient conditions
Liu, Li-Hua; Liu, Lin; Chi, Hao-Ran; Li, Chen-Ning; Han, Zheng-Bo; Chemical Communications  (2022) –; doi:10.1039/D2CC01734B

data_7130066
_publ_section_title
;
 A [(M2)6L8] metal--organic polyhedron with high CO2 uptake and efficient
 chemical conversion of CO2 under ambient conditions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01734B
_journal_year                    2022
_chemical_formula_sum            'C210 H150 Cu12 N30 O84'
_chemical_formula_weight         5200.07
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-03-31 deposited with the CCDC.	2022-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_b                   21.671(6)
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
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_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.978
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_diffrn_reflns_point_group_measured_fraction_full 0.978
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_diffrn_reflns_theta_full        20.656
_diffrn_reflns_theta_max         20.656
_diffrn_reflns_theta_min         2.872
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
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_exptl_crystal_F_000             5280
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_exptl_crystal_size_mid          0.302
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0909
_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^)+(0.0435P)^2^+225.8903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1986
_refine_ls_wR_factor_ref         0.2159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4408
_reflns_number_total             5458
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               7130066
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_shelx_estimated_absorpt_t_max   0.842
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_shelx_hkl_checksum              78972
_shelx_fab_checksum              49742