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_7127546
_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         390.45
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-27
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_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                   10.3050(2)
_cell_length_b                   10.3050(2)
_cell_length_c                   19.6103(6)
_cell_measurement_reflns_used    5580
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.8390
_cell_measurement_theta_min      4.5160
_cell_volume                     2082.48(9)
_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  'ShelXL (Sheldrick, 2015)'
_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 0.995
_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    -25.00  47.00   0.50    0.72    --   47.82 -36.00  17.00  144
  2  \w     38.00 117.00   0.50    4.00    --  107.74-132.00 152.00  158
  3  \w     35.00  79.00   0.50    4.00    --  107.74 -61.00 120.00   88
  4  \w     35.00  79.00   0.50    4.00    --  107.74 -61.00 150.00   88
  5  \w     35.00  79.00   0.50    4.00    --  107.74 -61.00  90.00   88
  6  \w     35.00  79.00   0.50    4.00    --  107.74 -61.00  30.00   88
  7  \w     35.00  79.00   0.50    4.00    --  107.74 -61.00 -30.00   88
  8  \w     35.00  79.00   0.50    4.00    --  107.74 -61.00 -90.00   88
  9  \w     35.00 111.00   0.50    4.00    --  107.74-125.00   0.00  152
 10  \w     35.00 111.00   0.50    4.00    --  107.74-125.00-150.00  152
 11  \w     35.00  79.00   0.50    4.00    --  107.74 -61.00   0.00   88
 12  \w     95.00 178.00   0.50    4.00    --  107.74  45.00 -60.00  166
 13  \w    101.00 178.00   0.50    4.00    --  107.74  85.00 -22.00  154
 14  \w     33.00 119.00   0.50    0.72    --   47.82  57.00 -60.00  172
 15  \w    -16.00  28.00   0.50    0.72    --  -47.82  19.00  90.00   88
 16  \w    -16.00  28.00   0.50    0.72    --  -47.82  19.00  60.00   88
 17  \w    -16.00  28.00   0.50    0.72    --  -47.82  19.00 -30.00   88
 18  \w    -16.00  28.00   0.50    0.72    --  -47.82  19.00 -60.00   88
 19  \w    -91.00 -17.00   0.50    4.00    --  -86.25 132.00-137.00  148
 20  \w   -159.00 -74.00   0.50    4.00    --  -86.25 -36.00  17.00  170
 21  \w   -119.00 -65.00   0.50    0.72    --  -47.82 -77.00  90.00  108
 22  \w   -119.00 -73.00   0.50    0.72    --  -47.82-125.00  90.00   92
 23  \w   -119.00 -73.00   0.50    0.72    --  -47.82-125.00-180.00   92
 24  \w   -119.00 -33.00   0.50    0.72    --  -47.82 -57.00-180.00  172
;
_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      -0.0181616000
_diffrn_orient_matrix_UB_12      -0.0067747000
_diffrn_orient_matrix_UB_13      -0.0778932000
_diffrn_orient_matrix_UB_21      0.1313276000
_diffrn_orient_matrix_UB_22      0.0691372000
_diffrn_orient_matrix_UB_23      -0.0100513000
_diffrn_orient_matrix_UB_31      0.0692747000
_diffrn_orient_matrix_UB_32      -0.1322992000
_diffrn_orient_matrix_UB_33      -0.0012057000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19052
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.267
_diffrn_reflns_theta_min         4.509
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.778
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       needle
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0793
_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^)+(0.1497P)^2^+0.3773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2009
_refine_ls_wR_factor_ref         0.2036
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                2072
_reflns_number_total             2179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07013k2.cif
_cod_data_source_block           mf40-2
_cod_depositor_comments
'Adding full bibliography for 7127545--7127552.cif.'
_cod_original_cell_volume        2082.48(10)
_cod_database_code               7127546
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C28H22O2
_chemical_oxdiff_usercomment     yellow
_diffrn_oxdiff_digest_frames
;
0128b693bb4ec40d7977ce537d57567aa60284816bd
;
_diffrn_oxdiff_digest_hkl
;
010e51f237ddeb593d7c6a18b1190e9d1fdd33
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.3(8)
 0.7(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C13(H13), C14(H14)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_shelx_res_checksum              54289
_shelx_hkl_checksum              76721
_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 1.709
_oxdiff_exptl_absorpt_empirical_full_min 0.675