New NIR-luminescent lanthanide complexes with tridentate oxybenzophenanthroline ligands
Balashova, Tatyana V.; Arsenyev, Maxim V.; Polyakova, Svetlana K.; Ilichev, Vasily A.; Rumyantcev, Roman V.; Fukin, Georgy K.; Yablonskiy, Artem N.; Bochkarev, Mikhail N.; New Journal of Chemistry 47 (2023) 9164–9173; doi:10.1039/D3NJ00625E

data_7062413
_publ_section_title
;
 New NIR-luminescent lanthanide complexes with tridentate
 oxybenzophenanthroline ligands
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9164
_journal_page_last               9173
_journal_paper_doi               10.1039/D3NJ00625E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C72 H75 Er N6 O3, 1.98(C6 H14)'
_chemical_formula_sum            'C83.88 H102.72 Er N6 O3'
_chemical_formula_weight         1410.25
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-30 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                87.7460(10)
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_cell_angle_gamma                74.7520(10)
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_cell_measurement_reflns_used    79997
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.05
_cell_volume                     7281.7(2)
_computing_cell_refinement       'CrysAlis Pro 41.121a'
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_computing_data_reduction        'CrysAlis Pro 41.121a'
_computing_molecular_graphics    'Mercury 2022.3.0'
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_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'CrysAlis Pro 41.121a'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            405557
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.635
_diffrn_reflns_theta_min         2.066
_diffrn_source                   'microfocus source'
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
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_exptl_crystal_description       plate
_exptl_crystal_F_000             2960
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_exptl_crystal_size_mid          0.180
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_refine_diff_density_max         1.285
_refine_diff_density_min         -1.500
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1555
_refine_ls_number_reflns         37352
_refine_ls_number_restraints     1810
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+6.3783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29223
_reflns_number_total             37352
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00625e2.cif
_cod_data_source_block           eronn3
_cod_depositor_comments
'Adding full bibliography for 7062410--7062413.cif.'
_cod_database_code               7062413
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.761
_shelx_estimated_absorpt_t_max   0.910
_shelx_res_checksum              21269
_shelx_fab_checksum              2038