Cu<sub>3</sub>L<sub>2</sub> metal-organic cages for A<sup>3</sup>-coupling reactions: reversible coordination interaction triggered homogeneous catalysis and heterogeneous recovery.
Chen, Gong-Jun; Chen, Chao-Qun; Li, Xue-Tian; Ma, Hui-Chao; Dong, Yu-Bin; Chemical communications (Cambridge, England) 54 (2018) 11550–11553; doi:10.1039/c8cc07208f

data_7122361
_publ_section_title
;
 Cu<sub>3</sub>L<sub>2</sub> metal-organic cages for
 A<sup>3</sup>-coupling reactions: reversible coordination interaction
 triggered homogeneous catalysis and heterogeneous recovery.
;
_journal_issue                   82
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11550
_journal_page_last               11553
_journal_paper_doi               10.1039/c8cc07208f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C150 H103 Cl12 Cu6 O24'
_chemical_formula_weight         3096.03
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-06-10 deposited with the CCDC.
2018-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                62.026(6)
_cell_angle_beta                 88.050(4)
_cell_angle_gamma                65.547(6)
_cell_formula_units_Z            2
_cell_length_a                   19.5003(10)
_cell_length_b                   22.2603(15)
_cell_length_c                   22.4658(13)
_cell_measurement_reflns_used    8888
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75
_cell_measurement_theta_min      25
_cell_volume                     7682.9(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'phi and omega scans'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.1051
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56498
_diffrn_reflns_theta_full        70.94
_diffrn_reflns_theta_max         70.94
_diffrn_reflns_theta_min         3.73
_diffrn_standards_decay_%        95
_diffrn_standards_interval_time  2
_diffrn_standards_number         8888
_exptl_absorpt_coefficient_mu    3.346
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3146
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         4.136
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.625
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1741
_refine_ls_number_reflns         28938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.625
_refine_ls_R_factor_all          0.2475
_refine_ls_R_factor_gt           0.1700
_refine_ls_shift/su_max          0.0954
_refine_ls_shift/su_mean         0.0318
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4702
_refine_ls_wR_factor_ref         0.3176
_reflns_number_gt                14345
_reflns_number_total             28938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc07208f2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7122360--7122361.cif.'
_cod_original_cell_volume        7682.9(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C150 H103 Cl12 Cu6 O24 '
_cod_database_code               7122361