A luminescent edge-interlocked prismatic heteroleptic metallocage assembled through a ligand replacement reaction.
Zhan, Shun-Ze; Li, Jing-Hong; Zhang, Guo-Hui; Liu, Xiao-Wei; Li, Mian; Zheng, Ji; Ng, Seik Weng; Li, Dan; Chemical communications (Cambridge, England) 55 (2019) 11992–11995; doi:10.1039/c9cc05236d

data_7125401
_publ_section_title
;
 A luminescent edge-interlocked prismatic heteroleptic metallocage
 assembled through a ligand replacement reaction.
;
_journal_issue                   80
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11992
_journal_page_last               11995
_journal_paper_doi               10.1039/c9cc05236d
_journal_volume                  55
_journal_year                    2019
_chemical_formula_moiety
'[Cu6 (C18 H20 N4)2  (C22 H20 N4 S3), 0.167(C4 H8 O)'
_chemical_formula_sum            'C58.667 H61.333 Cu6 N12 O0.167 S3'
_chemical_formula_weight         1414.61
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-04 deposited with the CCDC.	2019-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            72
_cell_length_a                   33.7716(2)
_cell_length_b                   71.5841(3)
_cell_length_c                   44.3018(2)
_cell_measurement_reflns_used    89528
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.6500
_cell_measurement_theta_min      2.4650
_cell_volume                     107100.0(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku XtaLAB'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       86
_diffrn_reflns_limit_k_min       -69
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            449074
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.884
_diffrn_reflns_theta_min         2.469
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.709
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       prism
_exptl_crystal_F_000             51888
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
One THF molecule is assumed to reside in each 160 A^3^ cavity.  The electron 
densities are not SQUEEZEd.
;
_refine_diff_density_max         3.274
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2496
_refine_ls_number_reflns         49811
_refine_ls_number_restraints     1132
_refine_ls_restrained_S_all      3.021
_refine_ls_R_factor_all          0.2064
_refine_ls_R_factor_gt           0.1500
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4155
_refine_ls_wR_factor_ref         0.4645
_reflns_number_gt                29816
_reflns_number_total             49811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05236d2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               7125401
_platon_squeeze_void_probe_radius 1.20
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.524
_shelx_estimated_absorpt_t_max   0.708
_shelx_res_checksum              91448