Crystal structures, dual-state emissions and polymer-based doped room-temperature phosphorescence of 8-benzyloxyisoquinoline derivatives
Liu, Miaochang; Xu, Xinyue; Chen, Yating; Ding, Qiuping; Lei, Yunxiang; Wu, Huayue; Huang, Xiaobo; CrystEngComm 25 (2023) 3264–3270; doi:10.1039/D3CE00231D

data_7246739
_publ_section_title
;
 Crystal structures, dual-state emissions and polymer-based doped
 room-temperature phosphorescence of 8-benzyloxyisoquinoline derivatives
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              3264
_journal_page_last               3270
_journal_paper_doi               10.1039/D3CE00231D
_journal_volume                  25
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_sum            'C24 H24 N4 O3'
_chemical_formula_weight         416.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-03-03 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.254(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7300(9)
_cell_length_b                   13.6341(10)
_cell_length_c                   14.8150(14)
_cell_measurement_reflns_used    3638
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      48.498
_cell_measurement_theta_min      4.831
_cell_volume                     2167.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10438
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.349
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.122
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details
; 
 Flack x determined using 1862 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.8(8)
_refine_ls_extinction_coef       0.039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7518
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0474P)^2^+0.1028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1224
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_full    0.867
_reflns_Friedel_fraction_max     0.865
_reflns_number_gt                5255
_reflns_number_total             7518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00231d2.cif
_cod_data_source_block           mo_dd18245_0m
_cod_depositor_comments
'Adding full bibliography for 7246730--7246739.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7246739
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.989
_shelxl_version_number           2013-4
_shelx_res_checksum              5568
_shelx_hkl_checksum              23169