Observation of cascade f →d →f energy transfer in sensitizing near-infrared (NIR) lanthanide complexes containing the Ru(ii) polypyridine metalloligand
Zhang, Lu-Yin; Li, Kang; Pan, Mei; Fan, Ya-Nan; Wang, Hai-Ping; Su, Cheng-Yong; New J. Chem. 40 (2016) 5379–; doi:10.1039/C6NJ00089D

data_7055485
_publ_section_title
;
 Observation of cascade f \\rightarrow d \\rightarrow f energy transfer in
 sensitizing near-infrared (NIR) lanthanide complexes containing the
 Ru(ii) polypyridine metalloligand
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              5379
_journal_paper_doi               10.1039/C6NJ00089D
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C96 H104 F15 N18.5 O32.5 P2.5 Ru3 Tb'
_chemical_formula_weight         2861.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-06 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.316(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.9537(5)
_cell_length_b                   41.5149(9)
_cell_length_c                   23.8634(4)
_cell_measurement_temperature    150(2)
_cell_volume                     22528.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30200
_diffrn_reflns_theta_full        61.33
_diffrn_reflns_theta_max         61.33
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    7.534
_exptl_absorpt_correction_T_max  0.7045
_exptl_absorpt_correction_T_min  0.3142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11512
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1494
_refine_ls_number_reflns         16789
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1378P)^2^+69.9603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2516
_reflns_number_gt                11219
_reflns_number_total             16789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj00089d2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7055485.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C96 H104 F15 N18.50 O32.50 P2.50 Ru3 Tb'
_cod_database_code               7055485