Influence of Guest/Host Morphology on Room Temperature Phosphorescence Properties of Pure Organic Doped Systems.
Liu, Xiaoqing; Pan, Yanyan; Lei, Yunxiang; Liu, Nannan; Dai, Wenbo; Liu, Miaochang; Cai, Zhengxu; Wu, Huayue; Huang, Xiaobo; Dong, Yuping; The journal of physical chemistry letters  (2021) 7357–7364; doi:10.1021/acs.jpclett.1c01893

data_8000522
_publ_section_title
;
 Influence of Guest/Host Morphology on Room Temperature Phosphorescence
 Properties of Pure Organic Doped Systems.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              7357
_journal_page_last               7364
_journal_paper_doi               10.1021/acs.jpclett.1c01893
_journal_year                    2021
_chemical_formula_sum            'C18 H21 N3 O'
_chemical_formula_weight         295.38
_space_group_crystal_system      monoclinic
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_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 90.053(8)
_cell_angle_gamma                90
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_cell_length_b                   14.246(3)
_cell_length_c                   7.0912(16)
_cell_measurement_reflns_used    7618
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.802
_cell_measurement_theta_min      4.850
_cell_volume                     3152.3(12)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       37
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_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.424
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.019(3)
_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   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0645
_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^)+(0.1147P)^2^+0.9188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2412
_reflns_number_total             2936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c01893_si_004.cif
_cod_data_source_block           mo_dd20105_0m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8000522
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2013-4
_shelx_res_checksum              5154
_shelx_hkl_checksum              28833