Evolution of Luminescent Supramolecular Lanthanide M2nL3n Complexes from Helicates and Tetrahedra to Cubes.
Li, Xiao-Zhen; Zhou, Li-Peng; Yan, Liang-Liang; Yuan, Da-Qiang; Lin, Chen-Sheng; Sun, Qing-Fu; Journal of the American Chemical Society 139 (2017) 8237–8244; doi:10.1021/jacs.7b02764

data_4126200
_publ_section_title
;
 Evolution of Luminescent Supramolecular Lanthanide M2nL3n Complexes from
 Helicates and Tetrahedra to Cubes.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8237
_journal_page_last               8244
_journal_paper_doi               10.1021/jacs.7b02764
_journal_volume                  139
_journal_year                    2017
_chemical_absolute_configuration R
_chemical_formula_sum            'C660 H570 Eu10 N90 O60'
_chemical_formula_weight         12241.63
_space_group_crystal_system      cubic
_space_group_IT_number           199
_space_group_name_Hall           'I 2b 2c 3'
_space_group_name_H-M_alt        'I 21 3'
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   61.483(7)
_cell_length_b                   61.483(7)
_cell_length_c                   61.483(7)
_cell_measurement_reflns_used    320705
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.932
_cell_measurement_theta_min      0.932
_cell_volume                     232416(5)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.000
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            320705
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        20.933
_diffrn_reflns_theta_max         20.932
_diffrn_reflns_theta_min         0.932
_diffrn_source                   'SSRF BL17B Beamline'
_exptl_absorpt_coefficient_mu    1.384
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.700
_exptl_crystal_description       block
_exptl_crystal_F_000             50160
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details
;
 Flack x determined using 6364 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.178(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2329
_refine_ls_number_reflns         14801
_refine_ls_number_restraints     6329
_refine_ls_restrained_S_all      1.619
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.1308
_refine_ls_shift/su_max          0.000
_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          0.3287
_refine_ls_wR_factor_ref         0.3421
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                14109
_reflns_number_total             14801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b02764_si_003.cif
_cod_data_source_block           i213_sq
_cod_depositor_comments          'Adding full bibliography for 4126200.cif.'
_cod_original_cell_volume        232416(81)
_cod_database_code               4126200
_shelx_shelxl_version_number     2016/4
_exptl_absorpt_special_details   none
_shelx_res_checksum              58078
_shelx_hkl_checksum              27160
_shelx_fab_checksum              48924