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_1558049
_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 H72 N11 O33 Yb6, 2 C H4 O, N O3, 2 C H2 Cl2, H2 O'
_chemical_formula_sum            'C40 H86 Cl4 N12 O39 Yb6'
_chemical_formula_weight         2539.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                97.196(2)
_cell_angle_beta                 102.5490(10)
_cell_angle_gamma                98.363(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1098(3)
_cell_length_b                   12.8247(3)
_cell_length_c                   24.7696(6)
_cell_measurement_reflns_used    9774
_cell_measurement_temperature    201(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.27
_cell_volume                     3665.67(16)
_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      201(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker KAPPA 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  0.0380
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            76587
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         1.627
_exptl_absorpt_coefficient_mu    7.820
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.301
_exptl_crystal_description       block
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.278
_refine_diff_density_min         -1.960
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         16899
_refine_ls_number_restraints     433
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0115P)^2^+40.1846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14475
_reflns_number_total             16899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr02236e2.cif
_cod_data_source_block           S0131_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1558048--1558049.cif.'
_cod_database_code               1558049
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              82860