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_7240215
_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      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-22
_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                79.338(6)
_cell_angle_beta                 87.728(6)
_cell_angle_gamma                73.749(7)
_cell_formula_units_Z            2
_cell_length_a                   9.3283(7)
_cell_length_b                   10.2674(8)
_cell_length_c                   13.0289(9)
_cell_measurement_reflns_used    3304
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7730
_cell_measurement_theta_min      3.8620
_cell_volume                     1177.23(16)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_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    -87.00  14.00   1.00   80.00    --  -11.40 -38.00 120.00  101
  2  \w    -62.00  21.00   1.00   80.00    --  -11.40 -77.00  30.00   83
  3  \w    -78.00  12.00   1.00   80.00    --  -11.40 -38.00-120.00   90
  4  \w    -41.00  42.00   1.00   80.00    --  -11.40  57.00 -60.00   83
  5  \w      2.00  60.00   1.00   80.00    --  -11.40  57.00  60.00   58
  6  \w    -90.00 -52.00   1.00   80.00    --  -11.40 156.00  -1.08   38
  7  \w    -45.00  57.00   1.00   80.00    --  -11.40  77.00-180.00  102
  8  \w    -69.00  -7.00   1.00   80.00    --  -11.40 125.00 -45.03   62
;
_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      -0.0417538000
_diffrn_orient_matrix_UB_12      -0.0431564000
_diffrn_orient_matrix_UB_13      -0.0125312000
_diffrn_orient_matrix_UB_21      -0.0316618000
_diffrn_orient_matrix_UB_22      -0.0029967000
_diffrn_orient_matrix_UB_23      0.0504900000
_diffrn_orient_matrix_UB_31      -0.0593985000
_diffrn_orient_matrix_UB_32      0.0590120000
_diffrn_orient_matrix_UB_33      -0.0190544000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16699
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.793
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.399
_exptl_crystal_size_min          0.133
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0786P)^2^+0.0367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2780
_reflns_number_total             4629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cp00521e2.cif
_cod_data_source_block           ikb_osmart
_cod_depositor_comments
'Adding full bibliography for 7240214--7240216.cif.'
_cod_original_cell_volume        1177.24(16)
_cod_database_code               7240215
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C31 H28 N2 O2'
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.944
_reflns_odcompleteness_completeness 99.81
_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:
 C28(H28A,H28B), C26(H26A,H26B), C29(H29A,H29B), C27(H27A,H27B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C18(H18), C5(H5), C4(H4), C12(H12), C15(H15), C21(H21), C24(H24),
 C16(H16), C17(H17), C9(H9), C23(H23), C22(H22), C11(H11), C10(H10)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_shelx_res_checksum              59407
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.289
_oxdiff_exptl_absorpt_empirical_full_min 0.698