Self-assembly of stable luminescent lanthanide supramolecular M4L6 cages with sensing properties toward nitroaromatics.
Liu, Cui-Lian; Zhou, Li-Peng; Tripathy, Debakanta; Sun, Qing-Fu; Chemical communications (Cambridge, England) 53 (2017) 2459–2462; doi:10.1039/c7cc00189d

data_7119567
_publ_section_title
;
 Self-assembly of stable luminescent lanthanide supramolecular M4L6 cages
 with sensing properties toward nitroaromatics.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2459
_journal_page_last               2462
_journal_paper_doi               10.1039/c7cc00189d
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C168 H132 Eu4 N36 O24,12(C F3 O3 S), 3(O)'
_chemical_formula_sum            'C180 H132 Eu4 F36 N36 O63 S12'
_chemical_formula_weight         5483.77
_chemical_name_common            'lanthanide tetrahedron'
_chemical_name_systematic        Eu4L6
_chemical_properties_physical    ', Air-sensitive'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-08-15 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   25.300(4)
_cell_length_b                   25.300(4)
_cell_length_c                   64.395(13)
_cell_measurement_reflns_used    320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.473
_cell_measurement_theta_min      1.353
_cell_volume                     35696(11)
_computing_cell_refinement       HKL2000
_computing_data_collection       Blu-Ice
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.396
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.97944
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.396
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            27764
_diffrn_reflns_point_group_measured_fraction_full 0.396
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        35.991
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         1.353
_diffrn_source                   'SSRF BL17U beamline'
_exptl_absorpt_coefficient_mu    2.920
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       block
_exptl_crystal_F_000             16416
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.08
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_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         5701
_refine_ls_number_restraints     1242
_refine_ls_restrained_S_all      1.394
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0965
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2999
_refine_ls_wR_factor_ref         0.3103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4860
_reflns_number_total             5701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc00189d2.cif
_cod_data_source_block           r-3
_cod_depositor_comments          'Adding full bibliography for 7119567.cif.'
_cod_original_cell_volume        35696(12)
_cod_database_code               7119567
_shelxl_version_number           2014/6
_shelx_res_checksum              4312
_shelx_hkl_checksum              35295