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_7122360
_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            'C78 H66 Cu3 O15'
_chemical_formula_weight         1433.94
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-05-10 deposited with the CCDC.
2018-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.080(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.2950(19)
_cell_length_b                   25.3040(8)
_cell_length_c                   20.4575(6)
_cell_measurement_reflns_used    8888
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75
_cell_measurement_theta_min      25
_cell_volume                     16875.3(13)
_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 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31467
_diffrn_reflns_theta_full        71.49
_diffrn_reflns_theta_max         71.49
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5904
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details          ' '
_refine_diff_density_max         3.789
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.720
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         15895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.720
_refine_ls_R_factor_all          0.1857
_refine_ls_R_factor_gt           0.1466
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.014
_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          0.4040
_refine_ls_wR_factor_ref         0.4490
_reflns_number_gt                10805
_reflns_number_total             16452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc07208f2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7122360--7122361.cif.'
_cod_original_cell_volume        16875.3(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7122360