N-Substitution of acridone with electron-donating groups: crystal packing, intramolecular charge transfer and tuneable aggregation induced emission
Liu, Renfei; Zhu, Guanxing; Zhang, Gang; RSC Advances 10 (2020) 7092–7098; doi:10.1039/C9RA10615D

data_7239955
_publ_section_title
;
 N-Substitution of acridone with electron-donating groups: crystal
 packing, intramolecular charge transfer and tuneable aggregation induced
 emission
;
_journal_issue                   12
_journal_name_full               'RSC Advances'
_journal_page_first              7092
_journal_page_last               7098
_journal_paper_doi               10.1039/C9RA10615D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C39 H30 N2 O3'
_chemical_formula_sum            'C39 H32 N4 O'
_chemical_formula_weight         572.68
_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             2018-07-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-15 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                69.672(2)
_cell_angle_beta                 71.642(2)
_cell_angle_gamma                77.107(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8465(8)
_cell_length_b                   12.7204(10)
_cell_length_c                   13.4275(10)
_cell_measurement_reflns_used    6881
_cell_measurement_temperature    296.36
_cell_measurement_theta_max      25.784
_cell_measurement_theta_min      2.392
_cell_volume                     1484.5(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      296.36
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_unetI/netI     0.1094
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35328
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.448
_diffrn_reflns_theta_min         2.197
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0690 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.9369.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1916
_refine_ls_R_factor_gt           0.0852
_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^)+(0.0372P)^2^+0.5022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2993
_reflns_number_total             6114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra10615d2.cif
_cod_data_source_block           mo_20180326a_0m
_cod_depositor_comments
'Adding full bibliography for 7239954--7239956.cif.'
_cod_database_code               7239955
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.977
_shelx_estimated_absorpt_t_min   0.977
_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
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C27(H27), C22(H22), C28(H28), C31(H31), C30(H30), C18(H18),
 C19(H19), C35(H35), C25(H25), C38(H38), C6(H6), C3(H3), C37(H37), C24(H24),
 C34(H34), C12(H12), C5(H5), C4(H4), C16(H16), C9(H9), C15(H15), C10(H10),
 C11(H11)
2.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C32(H32A,H32B,H32C)
;
_shelx_res_checksum              43110
_olex2_submission_special_instructions 'No special instructions were received'