Crystallization-induced highly efficient phosphorescence in metal-free organic phosphors
Xiao, Hui; Ma, HuiLi; Wang, Jingyi; An, Zhongfu; Guo, Zhiyong; CrystEngComm 27 (2025) 2931–2936; doi:10.1039/D4CE01323A

data_7250185
_publ_section_title
;
 Crystallization-induced highly efficient phosphorescence in metal-free
 organic phosphors
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2931
_journal_page_last               2936
_journal_paper_doi               10.1039/D4CE01323A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C23 H16 Cl2 N O'
_chemical_formula_sum            'C23 H16 Cl2 N O'
_chemical_formula_weight         393.27
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2024-03-13 deposited with the CCDC.	2025-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.460(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1897(5)
_cell_length_b                   29.5212(16)
_cell_length_c                   8.0550(5)
_cell_measurement_reflns_used    3751
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      3.359
_cell_volume                     1921.0(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11529
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.359
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       plate
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.004(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   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0844
_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^)+(0.1299P)^2^+1.2193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2427
_refine_ls_wR_factor_ref         0.2665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2474
_reflns_number_total             3751
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01323a2.cif
_cod_data_source_block           p2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7250185--7250186.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7250185
_shelxl_version_number           2014-1
_shelx_res_checksum              67952