Chromic properties of dibenzo[<i>j</i>,<i>l</i>]fluoranthenes exhibiting different resonance contributions.
Kurokawa, Kazuma; Ogawa, Naoki; Kuroda, Yusuke; Yamaoka, Yousuke; Takikawa, Hiroshi; Tsubaki, Kazunori; Takasu, Kiyosei; Organic & biomolecular chemistry 22 (2024) 5306–5313; doi:10.1039/d4ob00750f

data_7159957
_publ_section_title
;
 Chromic properties of dibenzo[<i>j</i>,<i>l</i>]fluoranthenes exhibiting
 different resonance contributions.
;
_journal_issue                   26
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5306
_journal_page_last               5313
_journal_paper_doi               10.1039/d4ob00750f
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C25 H16 O2'
_chemical_formula_sum            'C25 H16 O2'
_chemical_formula_weight         348.404
_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             2023-03-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-03-25 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.000(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6918(3)
_cell_length_b                   5.05931(11)
_cell_length_c                   21.7368(5)
_cell_measurement_reflns_used    6741
_cell_measurement_temperature    93
_cell_measurement_theta_max      72.6910
_cell_measurement_theta_min      4.2480
_cell_volume                     1641.22(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_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      93.0
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.9953
_diffrn_measured_fraction_theta_max 0.9788
_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    -84.00 -38.00   0.50    0.50    --    5.00  60.00  30.00   92
  2  \w    -84.00 -38.00   0.50    0.50    --    5.00  60.00  60.00   92
  3  \w   -133.00 -37.00   0.50    0.50    --  -43.80  60.00 120.00  192
  4  \w   -133.00  46.00   0.50    0.50    --  -43.80  40.00  -6.65  358
  5  \w   -192.00 -13.00   0.50    0.85    -- -102.60  10.00  30.00  358
  6  \w   -192.00 -37.00   0.50    0.85    -- -102.60  60.00 174.46  310
  7  \w   -192.00 -37.00   0.50    0.85    -- -102.60  60.00 146.66  310
  8  \w   -192.00 -37.00   0.50    0.85    -- -102.60  60.00 126.21  310
  9  \w   -192.00 -13.00   0.50    0.85    -- -102.60  30.00 120.00  358
 10  \w   -192.00 -37.00   0.50    0.85    -- -102.60  60.00  28.58  310
 11  \w   -168.00 -43.00   0.50    0.85    -- -102.60  20.00  90.00  250
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.9953
_diffrn_reflns_Laue_measured_fraction_max 0.9788
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11768
_diffrn_reflns_point_group_measured_fraction_full 0.9953
_diffrn_reflns_point_group_measured_fraction_max 0.9788
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         73.39
_diffrn_reflns_theta_min         4.28
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       needle
_exptl_crystal_F_000             730.252
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.2967
_refine_diff_density_min         -0.2002
_refine_diff_density_rms         0.0550
_refine_ls_d_res_high            0.8045
_refine_ls_d_res_low             10.3365
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0419
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0419
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.1661
_refine_ls_shift/su_mean         0.0047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.6245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1081
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                2882
_reflns_number_total             3238
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ob00750f2.cif
_cod_data_source_block           210611kk_auto
_cod_depositor_comments          'Adding full bibliography for 7159957.cif.'
_cod_original_cell_volume        1641.22(7)
_cod_database_code               7159957
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C7(H7), C19(H19), C8(H8), C6(H6), C14(H14), C5(H5), C18(H18),
 C22(H22), C20(H20), C23(H23), C13(H13)
2.b Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c)
2.c Idealised tetrahedral OH refined as rotating group:
 O25(H25)
;
_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
;