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_7062410
_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_sum            'C48 H54 N4 O3'
_chemical_formula_weight         734.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 108.9530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2795(6)
_cell_length_b                   11.2918(4)
_cell_length_c                   19.3179(6)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.56
_cell_volume                     3977.5(2)
_computing_cell_refinement       'Saint 8.40b'
_computing_data_collection       APEX3
_computing_data_reduction        'Saint 8.40b'
_computing_molecular_graphics    'Mercury 2022.3.0'
_computing_publication_material  'Mercury 2022.3.0'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  '\w scans'
_diffrn_measurement_method       'Bruker D8 Quest (CMOS)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46371
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.076
_diffrn_reflns_theta_max         25.076
_diffrn_reflns_theta_min         2.120
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       prism
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.049
_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     615
_refine_ls_number_reflns         6682
_refine_ls_number_restraints     406
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+5.8865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5205
_reflns_number_total             6682
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00625e2.cif
_cod_data_source_block           C48H54N4O3
_cod_depositor_comments
'Adding full bibliography for 7062410--7062413.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062410
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              17617