First aggregation-induced emission of a Tb(iii) luminophore based on modulation of ligand-ligand charge transfer bands.
Kitagawa, Yuichi; Kumagai, Marina; Nakanishi, Takayuki; Fushimi, Koji; Hasegawa, Yasuchika; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2431–2436; doi:10.1039/d0dt00094a

data_7703383
_publ_section_title
;
 First aggregation-induced emission of a Tb(iii) luminophore based on
 modulation of ligand-ligand charge transfer bands.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2431
_journal_page_last               2436
_journal_paper_doi               10.1039/d0dt00094a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C47 H65 N4 O6 Tb'
_chemical_formula_sum            'C47 H62 N4 O6 Tb'
_chemical_formula_weight         937.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-08
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-09-12 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                104.160(2)
_cell_angle_beta                 93.820(2)
_cell_angle_gamma                110.125(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9111(2)
_cell_length_b                   12.2969(2)
_cell_length_c                   19.3981(3)
_cell_measurement_reflns_used    30213
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.1880
_cell_measurement_theta_min      2.3030
_cell_volume                     2336.81(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.882
_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    -34.00  62.00   0.50    0.50    --   -7.30  14.00  60.00  192
  2  \w    -33.00  82.00   0.50    0.50    --   -7.30  57.00 -60.00  230
  3  \w    -88.00 -63.00   0.50    0.50    --   -7.30  60.00-180.00   50
  4  \w     15.00  58.00   0.50    0.50    --   -7.30  60.00-180.00   86
  5  \w    -73.00 -28.00   0.50    0.50    --   -7.30  29.00-180.00   90
  6  \w     16.00  79.00   0.50    0.50    --   -7.30  29.00-180.00  126
  7  \w    -97.00  82.00   0.50    0.50    --   -7.30  29.00   0.00  358
  8  \w    -88.00 -55.00   0.50    0.50    --   -7.30  14.00  60.00   66
;
_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      -0.0282008000
_diffrn_orient_matrix_UB_12      -0.0640033000
_diffrn_orient_matrix_UB_13      -0.0093349000
_diffrn_orient_matrix_UB_21      -0.0157030000
_diffrn_orient_matrix_UB_22      0.0033267000
_diffrn_orient_matrix_UB_23      0.0351659000
_diffrn_orient_matrix_UB_31      -0.0623434000
_diffrn_orient_matrix_UB_32      0.0012263000
_diffrn_orient_matrix_UB_33      -0.0117671000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39890
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.957
_diffrn_reflns_theta_min         2.130
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
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    1.333
_exptl_crystal_description       block
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.212
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.834
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0244
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10234
_reflns_number_total             10914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00094a2.cif
_cod_data_source_block           tbtmhdpq
_cod_depositor_comments
'Adding full bibliography for 7703382--7703385.cif.'
_cod_original_cell_volume        2336.80(8)
_cod_database_code               7703383
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C47 H62 N4 O6 Tb'
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U),
 C00V(H00V), C012(H012), C015(H015), C018(H018), C01E(H01Z)
2.b Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C016(H01G,
 H01H,H01I), C017(H01J,H01K,H01L), C019(H01M,H01N,H01O), C01A(H01P,H01Q,H01R),
 C01B(H01S,H01T,H01U), C01C(H01V,H01W,H01X), C01D(H01Y,H,HA), C01F(H01,HB,HC),
 C01G(H0AA,HD,HE), C01H(H1AA,HF,HG), C01I(H2AA,HH,HI), C01J(H3AA,HJ,HK),
 C01K(H4AA,HL,HM), C01L(HN,HO,H5AA), C01M(H6AA,HP,HQ)
;
_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 2.219
_oxdiff_exptl_absorpt_empirical_full_min 0.708