AIEE-active V-shaped fused-biscoumarins: synthesis, photophysical and electroluminescence properties
Li, Debao; Li, Peiying; Zhao, Yuling; Su, Ruige; Guo, Yongchun; Su, Wenming; Yu, Tianzhi; New Journal of Chemistry 46 (2022) 23213–23224; doi:10.1039/D2NJ03977J

data_7062096
_publ_section_title
;
 AIEE-active V-shaped fused-biscoumarins: synthesis, photophysical and
 electroluminescence properties
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              23213
_journal_page_last               23224
_journal_paper_doi               10.1039/D2NJ03977J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C38 H30 N2 O4, C4 H8 O'
_chemical_formula_sum            'C42 H38 N2 O5'
_chemical_formula_weight         650.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-08-10 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.879(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.2337(19)
_cell_length_b                   11.3595(8)
_cell_length_c                   32.423(2)
_cell_measurement_reflns_used    5219
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.1940
_cell_measurement_theta_min      2.5800
_cell_volume                     6594.9(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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     -2.00  25.00   1.00    5.00    --  -11.43 -99.00-120.00   27
  2  \w      2.00  85.00   1.00    5.00    --   11.90  37.00-180.00   83
  3  \w    -16.00  85.00   1.00    5.00    --   11.90  57.00 -90.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0235869500
_diffrn_orient_matrix_UB_12      -0.0130826500
_diffrn_orient_matrix_UB_13      -0.0145221000
_diffrn_orient_matrix_UB_21      0.0313926500
_diffrn_orient_matrix_UB_22      0.0004842500
_diffrn_orient_matrix_UB_23      0.0165948000
_diffrn_orient_matrix_UB_31      -0.0049466000
_diffrn_orient_matrix_UB_32      -0.0609913000
_diffrn_orient_matrix_UB_33      0.0031291000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            15128
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.123
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0684
_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^)+(0.0850P)^2^+3.1161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1874
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4079
_reflns_number_total             5813
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03977j1.cif
_cod_data_source_block           1063
_cod_depositor_comments
'Adding full bibliography for 7062095--7062096.cif.'
_cod_original_cell_volume        6595.0(10)
_cod_database_code               7062096
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.97
_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:
 C35(H35A,H35B), C37(H37A,H37B), C40(H40A,H40B), C39(H39A,H39B), C41(H41A,
 H41B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C1(H1), C16(H16), C4(H4), C22(H22), C18(H18), C19(H19),
 C21(H21), C3(H3), C28(H28), C30(H30), C34(H34), C32(H32), C31(H31), C27(H27),
 C24(H24), C33(H33), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C36(H36A,H36B,H36C)
;
_shelx_res_checksum              71479
_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 1.691
_oxdiff_exptl_absorpt_empirical_full_min 0.619