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_7715617
_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 H69 F18 O8 P2 Tb'
_chemical_formula_sum            'C51 H69 F18 O8 P2 Tb'
_chemical_formula_weight         1372.92
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9100(6)
_cell_length_b                   18.7471(6)
_cell_length_c                   17.3371(5)
_cell_measurement_reflns_used    12985
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      29.7380
_cell_measurement_theta_min      1.9360
_cell_volume                     5821.1(3)
_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 0.834
_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     -5.00  24.00   0.50   27.86    --    5.00  50.00 -80.00   58
  2  \w    -71.00  92.00   0.50   27.86    --    5.00   0.00-150.00  326
  3  \w     69.00  94.00   0.50   27.86    --    5.00  50.00 -80.00   50
;
_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      -0.0299600000
_diffrn_orient_matrix_UB_12      0.0069302000
_diffrn_orient_matrix_UB_13      0.0258121000
_diffrn_orient_matrix_UB_21      -0.0056417000
_diffrn_orient_matrix_UB_22      0.0337701000
_diffrn_orient_matrix_UB_23      -0.0176124000
_diffrn_orient_matrix_UB_31      -0.0252681000
_diffrn_orient_matrix_UB_32      -0.0155731000
_diffrn_orient_matrix_UB_33      -0.0264300000
_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  0.0470
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39464
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.331
_diffrn_reflns_theta_min         1.572
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24902
_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    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.092
_refine_diff_density_max         6.726
_refine_diff_density_min         -3.139
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         13314
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2366
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.680
_reflns_number_gt                11496
_reflns_number_total             13314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00286e2.cif
_cod_data_source_block           ing_231103_tb-hfa-tcpo
_cod_depositor_comments
'Adding full bibliography for 7715615--7715618.cif.'
_cod_database_code               7715617
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O F P Tb'
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00S(H00S), C00U(H00U), C012(H012), C01H(H01I), C02P(H02P), C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C004(H00A,H00B), C007(H00C,H00D), C00C(H00E,H00F), C00K(H00G,H00H), C00O(H00I,
 H00J), C00T(H00K,H00L), C00X(H00M,H00N), C00Z(H00O,H00P), C015(H01A,H01B),
 C018(H01C,H01D), C01E(H01E,H01F), C01G(H01G,H01H), C01J(H01J,H01K), C01K(H01L,
 H01M), C01L(H01N,H01O), C01M(H01P,H01Q), C01R(H01R,H01S), C01S(H01T,H01U),
 C01U(H01V,H01W), C01Z(H01X,H01Y), C022(H02A,H02B), C024(H02C,H02D), C02B(H02E,
 H02F), C02G(H02H,H02I), C02N(H02J,H02K), C3(H3A,H3B), C6(H6A,H6B), C2(H2A,H2B),
  C4(H4A,H4B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C00Y(H00Y), C017(H017), C02D(H02G)
;
_shelx_res_checksum              2138
_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 2.279
_oxdiff_exptl_absorpt_empirical_full_min 0.526