Effective photosensitized emission of a Tb(III) complex using a β-diketonate photosensitizer and an oxygen barrier system in a thermally populated triplet state.
Inage, Kota; Wang, Mengfei; Hasegawa, Yasuchika; Kitagawa, Yuichi; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8555–8562; doi:10.1039/d4dt00286e

data_7715618
_publ_section_title
;
 Effective photosensitized emission of a Tb(III) complex using a
 &#x3b2;-diketonate photosensitizer and an oxygen barrier system in a
 thermally populated triplet state.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8555
_journal_page_last               8562
_journal_paper_doi               10.1039/d4dt00286e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C51 H33 F18 Gd O8 P2'
_chemical_formula_sum            'C51 H33 F18 Gd O8 P2'
_chemical_formula_weight         1334.96
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-01-09 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.800(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0506(4)
_cell_length_b                   15.4096(3)
_cell_length_c                   20.5780(5)
_cell_measurement_reflns_used    19820
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      30.3850
_cell_measurement_theta_min      1.4970
_cell_volume                     5394.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -84.00 -27.00   0.50   11.73    --    5.00  46.00 -90.00  114
  2  \w     43.00  68.00   0.50   11.73    --    5.00  46.00 -90.00   50
  3  \w    -82.00  75.00   0.50   11.73    --   -6.40   0.00 150.00  314
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0137108000
_diffrn_orient_matrix_UB_12      -0.0373680000
_diffrn_orient_matrix_UB_13      0.0159169000
_diffrn_orient_matrix_UB_21      -0.0030503000
_diffrn_orient_matrix_UB_22      -0.0225709000
_diffrn_orient_matrix_UB_23      -0.0301692000
_diffrn_orient_matrix_UB_31      0.0392083000
_diffrn_orient_matrix_UB_32      -0.0146272000
_diffrn_orient_matrix_UB_33      0.0056219000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41936
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.717
_diffrn_reflns_theta_min         1.503
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       block
_exptl_crystal_F_000             2636
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.087
_refine_diff_density_max         2.302
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         13320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+6.3428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11545
_reflns_number_total             13320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00286e2.cif
_cod_data_source_block           ing_231103_gd-hfa-tppo
_cod_depositor_comments
'Adding full bibliography for 7715615--7715618.cif.'
_cod_database_code               7715618
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O F P Gd'
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00Y(H00Y), C00Z(H00Z), C012(H012), C015(H015), C016(H016),
 C017(H017), C019(H019), C01A(H01A), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01U(H01U),
 C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021),
 C023(H023), C024(H024), C025(H025)
;
_shelx_res_checksum              23659
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.566
_oxdiff_exptl_absorpt_empirical_full_min 0.542