Circularly polarised luminescence from excimer emission of anthracene derivatives complexed with γ-cyclodextrin in the solid state
Kakimoto, Yuna; Ikemura, Ryoya; Imai, Yoshitane; Tohnai, Norimitsu; Yamazaki, Shoko; Nakata, Eiji; Takashima, Hiroshi; RSC Advances 13 (2023) 1914–1922; doi:10.1039/D2RA07971B

data_7246121
_publ_section_title
;
 Circularly polarised luminescence from excimer emission of anthracene
 derivatives complexed with \g-cyclodextrin in the solid state
;
_journal_issue                   3
_journal_name_full               'RSC Advances'
_journal_page_first              1914
_journal_page_last               1922
_journal_paper_doi               10.1039/D2RA07971B
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         '4(C22 H17 N O)'
_chemical_formula_sum            'C88 H68 N4 O4'
_chemical_formula_weight         1245.545
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-10-22
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2022-02-03 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.484(3)
_cell_angle_beta                 93.805(3)
_cell_angle_gamma                90.777(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0368(5)
_cell_length_b                   15.2490(7)
_cell_length_c                   24.7924(6)
_cell_measurement_reflns_used    7801
_cell_measurement_theta_max      73.5730
_cell_measurement_theta_min      3.6090
_cell_volume                     3408.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.8317
_diffrn_measured_fraction_theta_max 0.7829
_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    -29.00  20.00   0.50    1.60    --    0.00 -57.00-150.00   98
  2  \w     30.00  59.00   0.50    1.60    --    0.00  37.00 -30.00   58
  3  \w    -80.00 -47.00   0.50    1.60    --    0.00 -57.00-150.00   66
  4  \w    -88.00  10.00   0.50    1.60    --    0.00 -37.00 -60.00  196
  5  \w     70.00 111.00   0.50    6.39    --   94.90 -30.00  90.00   82
  6  \w     78.00 159.00   0.50    6.39    --   94.90  45.00 -30.00  162
  7  \w     23.00  57.00   0.50    6.39    --   94.90 -77.00 -30.00   68
  8  \w     15.00  42.00   0.50    6.39    --   94.90 -30.00  90.00   54
  9  \w     14.00 125.00   0.50    6.39    --   94.90 -82.00-120.00  222
 10  \w     71.00 182.00   0.50    6.39    --   94.90  15.00 -90.00  222
 11  \w     88.00 118.00   0.50    6.39    --   94.90 -77.00 -30.00   60
 12  \w     83.00 183.00   0.50    6.39    --   94.90  30.00 -60.00  200
 13  \w     65.00  99.00   0.50    6.39    --   94.90  82.00   0.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0141653000
_diffrn_orient_matrix_UB_12      0.0231038000
_diffrn_orient_matrix_UB_13      -0.0604775000
_diffrn_orient_matrix_UB_21      -0.1630657000
_diffrn_orient_matrix_UB_22      -0.0315310000
_diffrn_orient_matrix_UB_23      -0.0034358000
_diffrn_orient_matrix_UB_31      -0.0490475000
_diffrn_orient_matrix_UB_32      0.0931731000
_diffrn_orient_matrix_UB_33      0.0144663000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_av_unetI/netI     0.1066
_diffrn_reflns_Laue_measured_fraction_full 0.8317
_diffrn_reflns_Laue_measured_fraction_max 0.7829
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19391
_diffrn_reflns_point_group_measured_fraction_full 0.8317
_diffrn_reflns_point_group_measured_fraction_max 0.7829
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         74.59
_diffrn_reflns_theta_min         3.39
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             1315.864
_refine_diff_density_max         1.9971
_refine_diff_density_min         -1.7913
_refine_diff_density_rms         0.4116
_refine_ls_d_res_high            0.7997
_refine_ls_d_res_low             13.0341
_refine_ls_goodness_of_fit_ref   2.6043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    132
_refine_ls_number_parameters     865
_refine_ls_number_reflns         10924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.6043
_refine_ls_R_factor_all          0.1985
_refine_ls_R_factor_gt           0.1618
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4055
_refine_ls_wR_factor_ref         0.4115
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                8088
_reflns_number_total             10924
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2ra07971b2.cif
_cod_data_source_block           exp_3143
_cod_original_cell_volume        3408.5(2)
_cod_database_code               7246121
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1i(H1ia,H1ib), C23(H23a,H23b), C2t(H2ta,H2tb), C11(H11a,H11b)
2.b Aromatic/amide H refined with riding coordinates:
 C1d(H1d), C1y(H1y), C4(H4), C1j(H1j), C1t(H1t), C3(H3), C16(H16), C1p(H1p),
 C1g(H1g), C2l(H2l), C34(H34), C2z(H2z), C2y(H2y), C22(H22), C31(H31), C2b(H2b),
  C2w(H2w), C2q(H2q), C27(H27), C2f(H2f), C1n(H1n), C2a(H2a), C26(H26),
 C28(H28), C2v(H2v), C32(H32), C1z(H1z), C2u(H2u), C1f(H1f), C29(H29), C35(H35),
  C1r(H1r), C1m(H1m), C2p(H2p), C2i(H2i), C1u(H1u), C24(H24), C15(H15),
 C2h(H2h), C1x(H1x), C2e(H2e), C2o(H2o), C8(H8), C2j(H2j), C1w(H1w), C2m(H2m),
 C1a(H1a), C1o(H1o), C2d(H2d), C2k(H2k), C1k(H1k), C2r(H2r), C33(H33), C2n(H2n),
  C20(H20), C2c(H2c), N2(H2), N1(H1), N(H), N3(H3a)
;
_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 4.614
_oxdiff_exptl_absorpt_empirical_full_min 0.503