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_7246732
_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_formula_sum            'C24 H24 Br N3 O'
_chemical_formula_weight         450.37
_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
_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                 97.4240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   10.6818(3)
_cell_length_c                   19.0014(6)
_cell_measurement_reflns_used    5468
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.131
_cell_measurement_theta_min      4.897
_cell_volume                     4301.3(2)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0365
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_min         2.336
_exptl_absorpt_coefficient_mu    1.931
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0036(6)
_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   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+6.0961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2597
_reflns_number_total             3993
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00231d2.cif
_cod_data_source_block           mo_dd18275_0m
_cod_depositor_comments
'Adding full bibliography for 7246730--7246739.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7246732
_shelx_estimated_absorpt_t_min   0.748
_shelx_estimated_absorpt_t_max   0.787
_shelxl_version_number           2013-4
_shelx_res_checksum              97687
_shelx_hkl_checksum              67597