Effect of the substituent position on the electrochemical, optical and structural properties of donor-acceptor type acridone derivatives.
Kulszewicz-Bajer, Irena; Zagorska, Malgorzata; Banasiewicz, Marzena; Guńka, Piotr A; Toman, Petr; Kozankiewicz, Boleslaw; Wiosna-Salyga, Gabriela; Pron, Adam; Physical chemistry chemical physics : PCCP 22 (2020) 8522–8534; doi:10.1039/d0cp00521e

data_7240214
_publ_section_title
;
 Effect of the substituent position on the electrochemical, optical and
 structural properties of donor-acceptor type acridone derivatives.
;
_journal_issue                   16
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              8522
_journal_page_last               8534
_journal_paper_doi               10.1039/d0cp00521e
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C31 H28 N2 O2'
_chemical_formula_sum            'C31 H28 N2 O2'
_chemical_formula_weight         460.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-08-26
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-28 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.552(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9995(3)
_cell_length_b                   14.2069(6)
_cell_length_c                   21.3942(9)
_cell_measurement_reflns_used    5342
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      28.6640
_cell_measurement_theta_min      3.7940
_cell_volume                     2390.29(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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    -44.00  11.00   1.00  300.00    --  -11.40 -38.00  60.00   55
  2  \w    -24.00  52.00   1.00  300.00    --  -11.40  38.00-180.00   76
  3  \w    -77.00  13.00   1.00  300.00    --  -11.40 -38.00 -30.00   90
  4  \w    -72.00 -43.00   1.00  300.00    --   11.71 179.00 -90.00   29
  5  \w     56.00  81.00   1.00  300.00    --   11.71 179.00  90.00   25
  6  \w     10.00  52.00   1.00  300.00    --   11.71 -99.00 -90.00   42
  7  \w    -40.00  51.00   1.00  300.00    --   11.71 -19.00 -30.00   91
  8  \w    -27.00  -2.00   1.00  300.00    --   11.71  93.00-165.00   25
  9  \w     56.00  81.00   1.00  300.00    --   11.71 179.00  60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0790030000
_diffrn_orient_matrix_UB_12      -0.0105730000
_diffrn_orient_matrix_UB_13      0.0089628000
_diffrn_orient_matrix_UB_21      -0.0167840000
_diffrn_orient_matrix_UB_22      -0.0339658000
_diffrn_orient_matrix_UB_23      -0.0246601000
_diffrn_orient_matrix_UB_31      0.0401142000
_diffrn_orient_matrix_UB_32      -0.0350393000
_diffrn_orient_matrix_UB_33      0.0211841000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25561
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.868
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.280
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.757
_exptl_crystal_size_mid          0.506
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0705P)^2^+0.4988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3313
_reflns_number_total             4692
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cp00521e2.cif
_cod_data_source_block           ikb_psmart
_cod_depositor_comments
'Adding full bibliography for 7240214--7240216.cif.'
_cod_database_code               7240214
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C31 N2 O2 H28'
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C28(H28A,H28B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C4(H4), C12(H12), C15(H15), C24(H24), C18(H18), C9(H9),
 C11(H11), C21(H21), C16(H16), C10(H10), C17(H17), C23(H23), C22(H22)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_shelx_res_checksum              65426
_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 1.154
_oxdiff_exptl_absorpt_empirical_full_min 0.853