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_4126355
_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_formula_sum            'C408 H384 Cl18 N72 Nd8 O120'
_chemical_formula_weight         10007.87
_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-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   27.2790(8)
_cell_length_b                   27.2790(8)
_cell_length_c                   84.656(5)
_cell_measurement_reflns_used    2180
_cell_measurement_temperature    295.01(10)
_cell_measurement_theta_max      47.8540
_cell_measurement_theta_min      3.7400
_cell_volume                     54556(4)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.1324
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       93
_diffrn_reflns_limit_l_min       -84
_diffrn_reflns_number            32042
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        58.928
_diffrn_reflns_theta_max         58.928
_diffrn_reflns_theta_min         3.240
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.6a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.914
_exptl_crystal_description       block
_exptl_crystal_F_000             15246
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.113
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         17375
_refine_ls_number_restraints     1204
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.2032
_refine_ls_R_factor_gt           0.1140
_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          0.3177
_refine_ls_wR_factor_ref         0.4103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6009
_reflns_number_total             17375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b02764_si_005.cif
_cod_data_source_block           r-3_sq
_cod_original_cell_volume        54556(5)
_cod_database_code               4126355
_shelx_shelxl_version_number     2016/4
_oxdiff_exptl_absorpt_empirical_full_min 0.437
_oxdiff_exptl_absorpt_empirical_full_max 10.709
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              96398
_shelx_hkl_checksum              73667
_shelx_fab_checksum              17247