Synthesis, structure and long-lived NIR luminescence of lanthanide ate complexes with perfluorinated 2-mercaptobenzothiazole.
Ilichev, Vasily A.; Silantyeva, Liubov I.; Yablonskiy, Artem N.; Andreev, Boris A.; Rumyantcev, Roman V.; Fukin, Georgy K.; Bochkarev, Mikhail N.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1060–1066; doi:10.1039/c8dt04601h

data_7048412
_publ_section_title
;
 Synthesis, structure and long-lived NIR luminescence of lanthanide ate
 complexes with perfluorinated 2-mercaptobenzothiazole.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1060
_journal_page_last               1066
_journal_paper_doi               10.1039/c8dt04601h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C40 H30 F16 N4 Na Nd O6 S8'
_chemical_formula_weight         1390.39
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-03 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.0860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.2673(4)
_cell_length_b                   32.3497(9)
_cell_length_c                   23.1902(6)
_cell_measurement_reflns_used    9596
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.33
_cell_measurement_theta_min      2.63
_cell_volume                     10537.9(5)
_computing_data_collection       APEX3
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            122590
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.936
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.8374
_exptl_absorpt_correction_T_min  0.7327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       prism
_exptl_crystal_F_000             5512
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.962
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1423
_refine_ls_number_reflns         22994
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0248P)^2^+24.9925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19045
_reflns_number_total             22994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04601h2.cif
_cod_data_source_block           ndmbtfnadme
_cod_depositor_comments
'Adding full bibliography for 7048411--7048414.cif.'
_cod_database_code               7048412
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.727
_shelx_estimated_absorpt_t_max   0.860
_shelx_res_checksum              57521