NIR-to-NIR emission on a water-soluble {Er<sub>6</sub>} and {Er<sub>3</sub>Yb<sub>3</sub>} nanosized molecular wheel.
Gálico, Diogo A; Ovens, Jeffrey S.; Murugesu, Muralee; Nanoscale 12 (2020) 11435–11439; doi:10.1039/d0nr02236e

data_1558048
_publ_section_title
;
 NIR-to-NIR emission on a water-soluble {Er<sub>6</sub>} and
 {Er<sub>3</sub>Yb<sub>3</sub>} nanosized molecular wheel.
;
_journal_issue                   21
_journal_name_full               Nanoscale
_journal_page_first              11435
_journal_page_last               11439
_journal_paper_doi               10.1039/d0nr02236e
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C36 H93 Er3 N12 O36 Yb3, 7 C H4 O'
_chemical_formula_sum            'C43 H121 Er3 N12 O43 Yb3'
_chemical_formula_weight         2515.41
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_update_record
;
2019-10-08 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
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_cell_length_b                   16.7567(5)
_cell_length_c                   25.0576(8)
_cell_measurement_reflns_used    9522
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      33.10
_cell_measurement_theta_min      2.44
_cell_volume                     6093.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       '\w and \phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            144511
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.456
_diffrn_reflns_theta_min         1.622
_exptl_absorpt_coefficient_mu    6.578
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_description       block
_exptl_crystal_F_000             3663
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Diethyl Ether'
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.861
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         6617
_refine_ls_number_restraints     392
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+9.2565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6236
_reflns_number_total             6617
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr02236e2.cif
_cod_data_source_block           S0131
_cod_depositor_comments
'Adding full bibliography for 1558048--1558049.cif.'
_cod_original_cell_volume        6093.2(4)
_cod_database_code               1558048
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              37807