#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:34:47 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/75/7127546.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7127546
loop_
_publ_author_name
'Abdollahi, Maryam F.'
'You, Jian'
'Wang, Tao'
'Zhao, Yuming'
_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  47.00   0.50    0.72    --   47.82 -36.00  17.00  144
  2  ω     38.00 117.00   0.50    4.00    --  107.74-132.00 152.00  158
  3  ω     35.00  79.00   0.50    4.00    --  107.74 -61.00 120.00   88
  4  ω     35.00  79.00   0.50    4.00    --  107.74 -61.00 150.00   88
  5  ω     35.00  79.00   0.50    4.00    --  107.74 -61.00  90.00   88
  6  ω     35.00  79.00   0.50    4.00    --  107.74 -61.00  30.00   88
  7  ω     35.00  79.00   0.50    4.00    --  107.74 -61.00 -30.00   88
  8  ω     35.00  79.00   0.50    4.00    --  107.74 -61.00 -90.00   88
  9  ω     35.00 111.00   0.50    4.00    --  107.74-125.00   0.00  152
 10  ω     35.00 111.00   0.50    4.00    --  107.74-125.00-150.00  152
 11  ω     35.00  79.00   0.50    4.00    --  107.74 -61.00   0.00   88
 12  ω     95.00 178.00   0.50    4.00    --  107.74  45.00 -60.00  166
 13  ω    101.00 178.00   0.50    4.00    --  107.74  85.00 -22.00  154
 14  ω     33.00 119.00   0.50    0.72    --   47.82  57.00 -60.00  172
 15  ω    -16.00  28.00   0.50    0.72    --  -47.82  19.00  90.00   88
 16  ω    -16.00  28.00   0.50    0.72    --  -47.82  19.00  60.00   88
 17  ω    -16.00  28.00   0.50    0.72    --  -47.82  19.00 -30.00   88
 18  ω    -16.00  28.00   0.50    0.72    --  -47.82  19.00 -60.00   88
 19  ω    -91.00 -17.00   0.50    4.00    --  -86.25 132.00-137.00  148
 20  ω   -159.00 -74.00   0.50    4.00    --  -86.25 -36.00  17.00  170
 21  ω   -119.00 -65.00   0.50    0.72    --  -47.82 -77.00  90.00  108
 22  ω   -119.00 -73.00   0.50    0.72    --  -47.82-125.00  90.00   92
 23  ω   -119.00 -73.00   0.50    0.72    --  -47.82-125.00-180.00   92
 24  ω   -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       'ω 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/[σ²(Fo²)+(0.1497P)²+0.3773P] where P=(Fo²+2Fc²)/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 > 2σ(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
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5517(3) 0.3465(3) 0.09179(15) 0.0512(8) Uani 1 1 d . . . . .
C1 C 0.500000 0.000000 0.3330(2) 0.0328(10) Uani 1 2 d S T P . .
C2 C 0.5486(3) 0.1031(4) 0.37823(16) 0.0359(8) Uani 1 1 d . . . . .
C3 C 0.5962(4) 0.2277(4) 0.36534(18) 0.0390(8) Uani 1 1 d . . . . .
H3 H 0.609998 0.255312 0.319687 0.047 Uiso 1 1 calc R . . . .
C4 C 0.6235(4) 0.3117(4) 0.4192(2) 0.0436(9) Uani 1 1 d . . . . .
H4 H 0.654400 0.396814 0.410253 0.052 Uiso 1 1 calc R . . . .
C5 C 0.6053(4) 0.2702(4) 0.4868(2) 0.0450(9) Uani 1 1 d . . . . .
H5 H 0.626336 0.326966 0.523367 0.054 Uiso 1 1 calc R . . . .
C6 C 0.5574(4) 0.1482(4) 0.50071(17) 0.0426(9) Uani 1 1 d . . . . .
H6 H 0.543812 0.121110 0.546466 0.051 Uiso 1 1 calc R . . . .
C7 C 0.5291(3) 0.0651(4) 0.44675(16) 0.0375(8) Uani 1 1 d . . . . .
C8 C 0.500000 0.000000 0.2633(2) 0.0360(11) Uani 1 2 d S T P . .
C9 C 0.5804(4) 0.0908(4) 0.22303(16) 0.0378(8) Uani 1 1 d . . . . .
C10 C 0.5229(4) 0.1750(4) 0.17553(16) 0.0366(8) Uani 1 1 d . . . . .
H10 H 0.431764 0.173104 0.168454 0.044 Uiso 1 1 calc R . . . .
C11 C 0.5995(4) 0.2607(4) 0.13904(18) 0.0407(8) Uani 1 1 d . . . . .
C12 C 0.7323(4) 0.2652(5) 0.14901(18) 0.0453(10) Uani 1 1 d . . . . .
H12 H 0.783695 0.327063 0.125351 0.054 Uiso 1 1 calc R . . . .
C13 C 0.7898(4) 0.1781(5) 0.1941(2) 0.0471(10) Uani 1 1 d . . . . .
H13 H 0.881443 0.178033 0.199289 0.057 Uiso 1 1 calc R . . . .
C14 C 0.7152(4) 0.0912(5) 0.23167(19) 0.0462(10) Uani 1 1 d . . . . .
H14 H 0.755280 0.032949 0.262763 0.055 Uiso 1 1 calc R . . . .
C15 C 0.4180(5) 0.3365(5) 0.0756(3) 0.0561(11) Uani 1 1 d . . . . .
H15A H 0.397106 0.396904 0.038584 0.084 Uiso 1 1 calc GR . . . .
H15B H 0.366102 0.358214 0.115920 0.084 Uiso 1 1 calc GR . . . .
H15C H 0.398281 0.247670 0.061154 0.084 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 0 0.0037
-1 2 0 0.0242
1 -2 0 0.0242
6 3 1 0.0354
6 3 -1 0.0354
0 0 -13 0.1006
0 0 13 0.1416
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 O1 C15 117.0(3) . . ?
C2 C1 C2 105.8(4) 2_655 . ?
C8 C1 C2 127.1(2) . . ?
C8 C1 C2 127.1(2) . 2_655 ?
C3 C2 C1 132.3(3) . . ?
C3 C2 C7 118.5(3) . . ?
C7 C2 C1 108.9(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.1(3) . . ?
C7 C6 H6 120.5 . . ?
C2 C7 C7 108.1(2) . 2_655 ?
C6 C7 C2 121.5(4) . . ?
C6 C7 C7 130.3(2) . 2_655 ?
C1 C8 C9 122.28(19) . . ?
C1 C8 C9 122.28(19) . 2_655 ?
C9 C8 C9 115.4(4) 2_655 . ?
C10 C9 C8 120.6(3) . . ?
C14 C9 C8 119.6(3) . . ?
C14 C9 C10 119.8(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
O1 C11 C10 123.7(4) . . ?
O1 C11 C12 115.4(4) . . ?
C12 C11 C10 120.8(4) . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.3(4) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 H14 120.5 . . ?
C13 C14 C9 119.1(4) . . ?
C13 C14 H14 120.5 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C11 1.372(5) . ?
O1 C15 1.418(5) . ?
C1 C2 1.473(4) . ?
C1 C2 1.473(4) 2_655 ?
C1 C8 1.366(6) . ?
C2 C3 1.397(6) . ?
C2 C7 1.414(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.405(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(5) . ?
C7 C7 1.470(8) 2_655 ?
C8 C9 1.478(4) 2_655 ?
C8 C9 1.478(4) . ?
C9 C10 1.404(5) . ?
C9 C14 1.399(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(5) . ?
C11 C12 1.383(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(6) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C11 C12 C13 -177.5(4) . . . . ?
C1 C2 C3 C4 173.2(3) . . . . ?
C1 C2 C7 C6 -175.3(3) . . . . ?
C1 C2 C7 C7 1.6(4) . . . 2_655 ?
C1 C8 C9 C10 -122.6(3) . . . . ?
C1 C8 C9 C14 58.4(4) . . . . ?
C2 C1 C2 C3 -174.3(4) 2_655 . . . ?
C2 C1 C2 C7 -0.63(17) 2_655 . . . ?
C2 C1 C8 C9 16.3(2) 2_655 . . 2_655 ?
C2 C1 C8 C9 -163.7(2) . . . 2_655 ?
C2 C1 C8 C9 16.3(2) . . . . ?
C2 C1 C8 C9 -163.7(2) 2_655 . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C3 C2 C7 C6 -0.6(5) . . . . ?
C3 C2 C7 C7 176.2(3) . . . 2_655 ?
C3 C4 C5 C6 -1.7(6) . . . . ?
C4 C5 C6 C7 1.1(6) . . . . ?
C5 C6 C7 C2 0.1(6) . . . . ?
C5 C6 C7 C7 -176.0(4) . . . 2_655 ?
C7 C2 C3 C4 0.0(5) . . . . ?
C8 C1 C2 C3 5.7(4) . . . . ?
C8 C1 C2 C7 179.37(17) . . . . ?
C8 C9 C10 C11 179.0(3) . . . . ?
C8 C9 C14 C13 -179.2(3) . . . . ?
C9 C8 C9 C10 57.4(3) 2_655 . . . ?
C9 C8 C9 C14 -121.6(4) 2_655 . . . ?
C9 C10 C11 O1 -179.9(3) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C10 C9 C14 C13 1.8(6) . . . . ?
C10 C11 C12 C13 3.0(6) . . . . ?
C11 C12 C13 C14 -3.2(6) . . . . ?
C12 C13 C14 C9 0.9(6) . . . . ?
C14 C9 C10 C11 -2.0(5) . . . . ?
C15 O1 C11 C10 -6.1(6) . . . . ?
C15 O1 C11 C12 174.4(4) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.3(8)
2 0.7(8)
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0000 -1.0000 0.0000 0.0431 -0.3318 -0.0062
-1.0000 2.0000 0.0000 0.0046 0.0069 -0.3339
1.0000 -2.0000 -0.0000 -0.0046 -0.0069 0.3339
5.9409 3.0367 0.6901 -0.1822 0.9832 0.0090
6.0396 2.8390 -0.6494 -0.0783 0.9960 0.0436
0.3643 0.0944 -12.7114 0.9829 0.1821 0.0281
-0.3718 -0.0799 12.7110 -0.9828 -0.1821 -0.0305
