Stereocontrolled Self-Assembly and Self-Sorting of Luminescent Europium Tetrahedral Cages.
Yan, Liang-Liang; Tan, Chun-Hong; Zhang, Guang-Lu; Zhou, Li-Peng; Bünzli, Jean-Claude; Sun, Qing-Fu; Journal of the American Chemical Society 137 (2015) 8550–8555; doi:10.1021/jacs.5b03972

data_4123868
_publ_section_title
;
 Stereocontrolled Self-Assembly and Self-Sorting of Luminescent Europium
 Tetrahedral Cages.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8550
_journal_page_last               8555
_journal_paper_doi               10.1021/jacs.5b03972
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C276 H228 Cl12 Eu4 N36 O80'
_chemical_formula_weight         6362.17
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90
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_cell_length_a                   42.16895(9)
_cell_length_b                   42.16895(9)
_cell_length_c                   42.16895(9)
_cell_measurement_temperature    293(2)
_cell_volume                     74985.7(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       48
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.950
_diffrn_reflns_theta_min         3.144
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             25856
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         1.230
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.036(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2052
_refine_ls_number_reflns         48052
_refine_ls_number_restraints     2441
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.2393
_refine_ls_R_factor_gt           0.1309
_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          0.3248
_refine_ls_wR_factor_ref         0.4183
_reflns_Friedel_coverage         0.897
_reflns_friedel_fraction_full    0.998
_reflns_friedel_fraction_max     0.965
_reflns_number_gt                16843
_reflns_number_total             48052
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b03972_si_001.cif
_cod_data_source_block           p213
_cod_depositor_comments          'Adding full bibliography for 4123868.cif.'
_cod_original_cell_volume        74985.7(5)
_cod_database_code               4123868
_shelx_estimated_absorpt_t_min   0.216
_shelx_estimated_absorpt_t_max   0.216
_shelxl_version_number           2014-3
_shelx_res_checksum              76547
_shelx_hkl_checksum              72545