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_7703385
_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 Gd N4 O6'
_chemical_formula_sum            'C47 H65 Gd N4 O6'
_chemical_formula_weight         939.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-02-16
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-04-22 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4029(2)
_cell_length_b                   15.2786(2)
_cell_length_c                   26.4644(4)
_cell_measurement_reflns_used    36735
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0920
_cell_measurement_theta_min      2.5380
_cell_volume                     5416.95(14)
_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      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.892
_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    -19.00   6.00   0.50    0.60    --    5.00   5.00 -22.00   50
  2  \w    -96.00  44.00   0.50    0.60    --   -7.30   5.00 -22.00  280
  3  \w     -7.00  19.00   0.50    0.60    --    5.00  60.00 -90.00   52
  4  \w     67.00  94.00   0.50    0.60    --    5.00  43.00 -30.00   54
  5  \w    -50.00 -24.00   0.50    0.60    --    5.00  43.00 -30.00   52
  6  \w     21.00  77.00   0.50    0.60    --   -7.30  57.00  30.00  112
  7  \w    -85.00 -40.00   0.50    0.60    --   -7.30  57.00  30.00   90
  8  \w    -97.00  82.00   0.50    0.60    --   -7.30  43.00 -90.00  358
;
_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      0.0395837000
_diffrn_orient_matrix_UB_12      -0.0013646000
_diffrn_orient_matrix_UB_13      -0.0171908000
_diffrn_orient_matrix_UB_21      0.0349690000
_diffrn_orient_matrix_UB_22      -0.0034910000
_diffrn_orient_matrix_UB_23      0.0205595000
_diffrn_orient_matrix_UB_31      -0.0038766000
_diffrn_orient_matrix_UB_32      -0.0462490000
_diffrn_orient_matrix_UB_33      -0.0010490000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            78628
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.034
_diffrn_reflns_theta_min         2.037
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73288
_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            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       block
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.577
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.746
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         12885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0649P)^2^+7.3717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9624
_reflns_number_total             12885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00094a2.cif
_cod_data_source_block           gdtmhdpq
_cod_depositor_comments
'Adding full bibliography for 7703382--7703385.cif.'
_cod_database_code               7703385
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C47 H65 Gd N4 O6'
_shelx_estimated_absorpt_t_max   0.795
_shelx_estimated_absorpt_t_min   0.529
_reflns_odcompleteness_completeness 99.85
_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:
 C1AA(H1AA), C4AA(H4AA), C8AA(H8AA), C0BA(H0BA), C1BA(H1BA), C2BA(H2BA),
 C9BA(H9BA), C5CA(H5CA), C6CA(H6CA), C9CA(H9CA), C3DA(H3DA)
2.b Idealised Me refined as rotating group:
 C1CA(H1CA,H1CB,H1CC), C4CA(H4CA,H4CB,H4CC), C8CA(H8CA,H8CB,H8CC), C0DA(H0DA,
 H0DB,H0DC), C2DA(H2DA,H2DB,H2DC), C4DA(H4DA,H4DB,H4DC), C5DA(H5DA,H5DB,H5DC),
 C6DA(H6DA,H6DB,H6DC), C7DA(H7DA,H7DB,H7DC), C8DA(H8DA,H8DB,H8DC), C(HA,HB,HC),
 C0EA(H0EA,H0EB,H0EC), C1EA(H1EA,H1EB,H1EC), C2EA(H2EA,H2EB,H2EC), C3EA(H3EA,
 H3EB,H3EC), C5EA(H5EA,H5EB,H5EC), C6EA(H6EA,H6EB,H6EC), C7EA(H7EA,H7EB,H7EC)
;
_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 1.474
_oxdiff_exptl_absorpt_empirical_full_min 0.771