Molecular tuning of the crystallization-induced emission enhancement of diphenyl-dibenzofulvene luminogens.
Abdollahi, Maryam F.; You, Jian; Wang, Tao; Zhao, Yuming; Chemical communications (Cambridge, England) 57 (2021) 484–487; doi:10.1039/d0cc07013k

data_7127545
_publ_section_title
;
 Molecular tuning of the crystallization-induced emission enhancement of
 diphenyl-dibenzofulvene luminogens.
;
_journal_issue                   4
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              484
_journal_page_last               487
_journal_paper_doi               10.1039/d0cc07013k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C28 H22 O2'
_chemical_formula_sum            'C28 H22 O2'
_chemical_formula_weight         390.485
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2019-10-26
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2020-10-13 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.270(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4650(2)
_cell_length_b                   23.2224(4)
_cell_length_c                   9.3743(1)
_cell_measurement_reflns_used    15123
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.1160
_cell_measurement_theta_min      3.7980
_cell_volume                     2048.15(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (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  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9938
_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    -15.00  26.00   0.50    3.76    --  -47.95  19.00 -90.00   82
  2  \w     -9.00  27.00   0.50    3.76    --  -47.95  19.00-150.00   72
  3  \w    -15.00  14.00   0.50    3.76    --  -47.95  19.00-180.00   58
  4  \w    -13.00  26.00   0.50    3.76    --  -47.95  19.00 -60.00   78
  5  \w     -7.00  28.00   0.50    3.76    --  -47.95  19.00 -30.00   70
  6  \w    -16.00  27.00   0.50    3.76    --  -47.95  19.00  30.00   86
  7  \w    -43.00 -18.00   0.50   15.00    --  -86.25  45.00 150.00   50
  8  \w    -84.00 -59.00   0.50   15.00    --  -86.25 141.00 175.00   50
  9  \w    -97.00 -64.00   0.50    3.76    --  -47.95 141.00 175.00   66
 10  \w    -86.00 -59.00   0.50    3.76    --  -47.95 128.00   4.00   54
 11  \w    -75.00 -50.00   0.50   15.00    --  -86.25 128.00   4.00   50
 12  \w   -117.00 -91.00   0.50   15.00    --  -86.25 -45.00-180.00   52
 13  \w   -116.00 -72.00   0.50    3.76    --  -47.95-128.00 -70.00   88
 14  \w   -140.00-115.00   0.50   15.00    --  -86.25-128.00 -70.00   50
 15  \w   -113.00 -75.00   0.50    3.76    --  -47.95-125.00  60.00   76
 16  \w   -107.00 -63.00   0.50    3.76    --  -47.95-141.00 118.00   88
 17  \w     44.00  70.00   0.50    3.76    --   47.95-128.00 -70.00   52
 18  \w     83.00 114.00   0.50   15.00    --  107.75-128.00 -70.00   62
 19  \w     83.00 109.00   0.50   15.00    --  107.75 -85.00 -80.47   52
 20  \w    104.00 130.00   0.50   15.00    --  107.75 -77.00 -60.00   52
 21  \w     94.00 126.00   0.50   15.00    --  107.75-145.00-174.28   64
 22  \w     71.00 106.00   0.50   15.00    --  107.75 -94.00-180.00   70
 23  \w     69.00 105.00   0.50   15.00    --  107.75 -94.00-150.00   72
 24  \w     69.00  95.00   0.50   15.00    --  107.75-125.00-120.00   52
 25  \w     51.00 102.00   0.50   15.00    --  107.75 -94.00 -90.00  102
 26  \w     77.00 103.00   0.50   15.00    --  107.75-125.00 -30.00   52
 27  \w     76.00 134.00   0.50   15.00    --  107.75 -85.00 -37.52  116
 28  \w     70.00 106.00   0.50   15.00    --  107.75 -94.00  60.00   72
 29  \w     87.00 112.00   0.50   15.00    --  107.75-125.00  90.00   50
 30  \w     83.00 122.00   0.50   15.00    --  107.75-141.00 118.00   78
 31  \w     81.00 106.00   0.50   15.00    --  107.75 -97.00 176.47   50
 32  \w     82.00 107.00   0.50   15.00    --  107.75-102.00 139.90   50
 33  \w     65.00 131.00   0.50   15.00    --  107.75 -77.00  60.00  132
 34  \w    134.00 178.00   0.50   15.00    --  107.75  15.00  60.00   88
 35  \w    142.00 178.00   0.50   15.00    --  107.75  30.00 -60.00   72
 36  \w    138.00 164.00   0.50   15.00    --  107.75  61.00 -90.00   52
 37  \w    135.00 170.00   0.50   15.00    --  107.75 102.00-138.97   70
 38  \w    143.00 178.00   0.50   15.00    --  107.75  77.00-150.00   70
 39  \w    128.00 160.00   0.50   15.00    --  107.75  77.00 -60.00   64
 40  \w    111.00 136.00   0.50   15.00    --  107.75 128.00   4.00   50
 41  \w    110.00 136.00   0.50   15.00    --  107.75  61.00 -90.00   52
 42  \w     94.00 154.00   0.50   15.00    --  107.75  15.00 -60.00  120
 43  \w     99.00 158.00   0.50   15.00    --  107.75  45.00   0.00  118
 44  \w     98.00 124.00   0.50   15.00    --  107.75  30.00 120.00   52
 45  \w     99.00 127.00   0.50   15.00    --  107.75  15.00  60.00   56
 46  \w    100.00 174.00   0.50   15.00    --  107.75  45.00 120.00  148
 47  \w    141.00 170.00   0.50   15.00    --  107.75 125.00 120.00   58
 48  \w    147.00 175.00   0.50   15.00    --  107.75 122.00 136.18   56
 49  \w    131.00 161.00   0.50   15.00    --  107.75 125.00 150.00   60
 50  \w    104.00 129.00   0.50   15.00    --  107.75 141.00 175.00   50
 51  \w    112.00 138.00   0.50   15.00    --  107.75 125.00 120.00   52
 52  \w     85.00 161.00   0.50   15.00    --  107.75  77.00 150.00  152
 53  \w     86.00 122.00   0.50   15.00    --  107.75  77.00 -60.00   72
 54  \w     98.00 124.00   0.50   15.00    --  107.75  43.00-122.24   52
 55  \w     99.00 176.00   0.50   15.00    --  107.75  45.00-180.00  154
 56  \w     99.00 175.00   0.50   15.00    --  107.75  30.00-120.00  152
 57  \w     86.00 131.00   0.50   15.00    --  107.75  77.00-150.00   90
 58  \w     36.00  78.00   0.50   15.00    --  107.75 -61.00-173.65   84
 59  \w     51.00  76.00   0.50   15.00    --  107.75 -61.00-120.00   50
 60  \w     51.00 106.00   0.50   15.00    --  107.75 -94.00 -60.00  110
 61  \w     70.00 109.00   0.50   15.00    --  107.75-125.00   0.00   78
 62  \w     53.00  78.00   0.50   15.00    --  107.75-126.00  79.38   50
 63  \w     35.00 112.00   0.50   15.00    --  107.75-125.00  30.00  154
 64  \w     45.00  86.00   0.50    3.76    --   47.95-141.00 118.00   82
 65  \w     38.00  64.00   0.50   15.00    --  107.75 -61.00 150.00   52
 66  \w     35.00  58.50   0.50   15.00    --  107.75 -97.00 176.47   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.9938
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            36010
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9938
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         77.38
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.266
_exptl_crystal_description       block
_exptl_crystal_F_000             826.471
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.3152
_refine_diff_density_min         -0.3413
_refine_diff_density_rms         0.0460
_refine_ls_d_res_high            0.7900
_refine_ls_d_res_low             11.6112
_refine_ls_goodness_of_fit_ref   1.0512
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    70
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0512
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          3.5406
_refine_ls_shift/su_mean         0.0653
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+0.7963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1877
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                3603
_reflns_number_total             4308
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0cc07013k2.cif
_cod_data_source_block           mf26
_cod_depositor_comments
'Adding full bibliography for 7127545--7127552.cif.'
_cod_database_code               7127545
_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. Others
 Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=
 Sof(H27A)=Sof(C22A)=Sof(C23A)=Sof(O2A)=Sof(C28A)=Sof(H28d)=Sof(H28e)=Sof(H28f)=
 1-FVAR(1)
 Sof(C22)=Sof(C27)=Sof(H27)=Sof(C26)=Sof(H26)=Sof(C25)=Sof(H25)=Sof(C24)=
 Sof(H24)=Sof(C23)=Sof(O2)=Sof(C28)=Sof(H28a)=Sof(H28b)=Sof(H28c)=FVAR(1)
 Sof(C15A)=Sof(C20A)=Sof(H20A)=Sof(C19A)=Sof(H19A)=Sof(C18A)=Sof(H18A)=
 Sof(C17A)=Sof(H17A)=Sof(C16A)=Sof(O1A)=Sof(C21A)=Sof(H21d)=Sof(H21e)=Sof(H21f)=
 1-FVAR(2)
 Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=
 Sof(C15)=Sof(C16)=Sof(O1)=Sof(C21)=Sof(H21a)=Sof(H21b)=Sof(H21c)=FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C6(H6), C9(H9), C12(H12), C10(H10), C11(H11), C27(H27), C26(H26),
 C25(H25), C24(H24), C7(H7), C8(H8), C17(H17), C18(H18), C19(H19), C20(H20),
 C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A), C20A(H20A), C19A(H19A),
 C18A(H18A), C17A(H17A)
3.b Fitted hexagon refined as free rotating group:
 C22(C27,C26,C25,C24,C23), C17(C18,C19,C20,C15,C16), C24A(C25A,C26A,C27A,C22A,
 C23A), C15A(C20A,C19A,C18A,C17A,C16A)
3.c Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C21A(H21d,H21e,H21f), C28(H28a,H28b,H28c), C28A(H28d,
 H28e,H28f)
;
_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
;