Sensitization of NIR luminescence of Yb3+ by Zn2+ chromophores in heterometallic complexes with a bridging Schiff-base ligand
Pushkarev, Anatoly P.; Balashova, Tatyana V.; Kukinov, Andrey A.; Arsenyev, Maxim V.; Yablonskiy, Artem N.; Kryzhkov, Denis I.; Andreev, Boris A.; Rumyantcev, Roman V.; Fukin, Georgy K.; Bochkarev, Mikhail N.; Dalton Trans.  (2017) –; doi:10.1039/C7DT01340J

data_7043835
_publ_section_title
;
 Sensitization of NIR luminescence of Yb3+ by Zn2+ chromophores in
 heterometallic complexes with a bridging Schiff-base ligand
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01340J
_journal_year                    2017
_chemical_formula_sum            'C60 H48 F24 N6 O14 Yb2 Zn2'
_chemical_formula_weight         2009.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-05 deposited with the CCDC.
2017-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.7990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4896(2)
_cell_length_b                   21.0187(2)
_cell_length_c                   22.5205(2)
_cell_measurement_reflns_used    59506
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.4110
_cell_measurement_theta_min      3.2200
_cell_volume                     6898.61(13)
_computing_cell_refinement       'CrysAlis Pro'
_computing_data_collection       'CrysAlis Pro'
_computing_data_reduction        'CrysAlis Pro'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    SHELXT-2014/4
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur EOS (CCD)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            142215
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.900
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    3.505
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis Pro 1.171.37.35, Agilent Technologies.
Numerical absorption correction based on gaussian integration
over a multifaceted crystal model.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_description       prism
_exptl_crystal_F_000             3912
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         21020
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+6.0594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0529
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18413
_reflns_number_total             21020
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01340j2.cif
_cod_data_source_block           ybznmaxoch3
_cod_original_cell_volume        6898.60(13)
_cod_database_code               7043835
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.419
_shelx_estimated_absorpt_t_max   0.721
_shelx_res_checksum              75150