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_7127548
_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         'C40 H30 O2'
_chemical_formula_sum            'C40 H30 O2'
_chemical_formula_weight         542.64
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-17 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.86500(10)
_cell_length_b                   15.34040(10)
_cell_length_c                   19.31370(10)
_cell_measurement_reflns_used    29509
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.1480
_cell_measurement_theta_min      3.6530
_cell_volume                     2922.80(4)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_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    -13.00  25.00   0.50    0.26    --  -47.95   5.00 -93.00   76
  2  \w    -16.00  28.00   0.50    0.26    --  -47.95  19.00-180.00   88
  3  \w    -16.00  28.00   0.50    0.26    --  -47.95  19.00-120.00   88
  4  \w    -16.00  28.00   0.50    0.26    --  -47.95  19.00 -60.00   88
  5  \w    -16.00  28.00   0.50    0.26    --  -47.95  19.00  30.00   88
  6  \w    -43.00 -14.00   0.50    2.00    --  -86.25  45.00-180.00   58
  7  \w    -88.00 -14.00   0.50    0.26    --  -47.95 128.00  -6.00  148
  8  \w    -88.00 -14.00   0.50    2.00    --  -86.25 128.00  83.00  148
  9  \w   -119.00 -41.00   0.50    0.26    --  -47.95 -57.00 -30.00  156
 10  \w   -120.00 -73.00   0.50    0.26    --  -47.95-125.00 -60.00   94
 11  \w   -119.00 -33.00   0.50    0.26    --  -47.95 -57.00-120.00  172
 12  \w   -159.00 -60.00   0.50    2.00    --  -86.25  -5.00  90.00  198
 13  \w     84.00 172.00   0.50    2.00    --  107.74 142.00 164.00  176
 14  \w     85.00 178.00   0.50    2.00    --  107.74  77.00  60.00  186
 15  \w     95.00 178.00   0.50    2.00    --  107.74  45.00 -90.00  166
 16  \w     85.00 178.00   0.50    2.00    --  107.74  77.00-180.00  186
 17  \w     35.00  79.00   0.50    2.00    --  107.74 -61.00   0.00   88
 18  \w     35.00  79.00   0.50    2.00    --  107.74 -61.00  60.00   88
 19  \w     35.00 111.00   0.50    2.00    --  107.74-125.00  30.00  152
 20  \w     35.00 105.00   0.50    2.00    --  107.74 -94.00 -90.00  140
 21  \w     36.00 114.00   0.50    2.00    --  107.74-128.00   9.00  156
 22  \w    -96.00 -71.00   0.50    2.00    --  -86.25-129.00   9.00   50
 23  \w   -111.00 -85.00   0.50    0.26    --  -47.95-125.00-150.00   52
 24  \w    -16.00   9.00   0.50    0.26    --  -47.95  19.00 120.00   50
 25  \w    -11.00  15.00   0.50    0.26    --  -47.95  19.00 -30.00   52
 26  \w     48.00  85.00   0.50    0.26    --   47.95-125.00  60.00   74
 27  \w    -43.00 -18.00   0.50    2.00    --  -86.25  45.00   0.00   50
 28  \w    -64.00 -17.00   0.50    2.00    --  -86.25  77.00 -60.00   94
 29  \w    -43.00 -17.00   0.50    2.00    --  -86.25  45.00-120.00   52
 30  \w     40.00  68.00   0.50    2.00    --  107.74 -61.00 -90.00   56
 31  \w     66.00  92.00   0.50    2.00    --  107.74 -94.00-120.00   52
 32  \w     38.00  64.00   0.50    2.00    --  107.74 -61.00-150.00   52
 33  \w     36.00  61.00   0.50    2.00    --  107.74 -94.00-120.00   50
 34  \w     58.00 101.00   0.50    2.00    --  107.74 -94.00 120.00   86
 35  \w     71.00  97.00   0.50    2.00    --  107.74 -94.00  90.00   52
 36  \w    100.00 126.00   0.50    2.00    --  107.74  45.00-180.00   52
 37  \w     95.00 128.00   0.50    2.00    --  107.74 -77.00  60.00   66
 38  \w     44.00  76.00   0.50    2.00    --  107.74 -77.00  60.00   64
 39  \w     99.00 176.00   0.50    2.00    --  107.74  45.00   0.00  154
 40  \w     55.00 111.00   0.50    2.00    --  107.74-125.00-150.00  112
 41  \w     41.00  73.00   0.50    2.00    --  107.74 -61.00-180.00   64
 42  \w     43.00  68.00   0.50    0.26    --   47.95-129.00   9.00   50
 43  \w   -119.00 -33.00   0.50    0.26    --  -47.95 -57.00  30.00  172
 44  \w   -120.00 -25.00   0.50    0.26    --  -47.95 -77.00-150.00  190
 45  \w   -120.00 -25.00   0.50    0.26    --  -47.95 -77.00 -30.00  190
 46  \w   -119.00 -33.00   0.50    0.26    --  -47.95 -57.00  60.00  172
 47  \w   -120.00 -25.00   0.50    0.26    --  -47.95 -77.00  30.00  190
 48  \w   -120.00 -25.00   0.50    0.26    --  -47.95 -77.00 -90.00  190
 49  \w   -120.00 -40.00   0.50    0.26    --  -47.95 -77.00 120.00  160
 50  \w   -120.00 -25.00   0.50    0.26    --  -47.95 -77.00 150.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0107450000
_diffrn_orient_matrix_UB_12      -0.0690199000
_diffrn_orient_matrix_UB_13      -0.0576676000
_diffrn_orient_matrix_UB_21      0.0005586000
_diffrn_orient_matrix_UB_22      -0.0727760000
_diffrn_orient_matrix_UB_23      0.0549535000
_diffrn_orient_matrix_UB_31      -0.1558161000
_diffrn_orient_matrix_UB_32      0.0045944000
_diffrn_orient_matrix_UB_33      0.0042066000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55815
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.293
_diffrn_reflns_theta_min         3.680
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (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    1.233
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_extinction_coef       0.00056(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.4430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                5770
_reflns_number_total             6069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07013k2.cif
_cod_data_source_block           mf56-1
_cod_depositor_comments
'Adding full bibliography for 7127545--7127552.cif.'
_cod_database_code               7127548
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C40H30O2
_chemical_oxdiff_usercomment     colorless
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.898
_diffrn_oxdiff_digest_frames
;
013ae7982e10db02d59673508e6a95d55a055788972
;
_diffrn_oxdiff_digest_hkl
;
01de2f7c86b4f89009f827ce4c0539a6543fb8
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6(2)
 0.4(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40)
;
_shelx_res_checksum              13752
_shelx_hkl_checksum              47843
_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 1.320
_oxdiff_exptl_absorpt_empirical_full_min 0.804