Side group dependent room temperature crystallization-induced phosphorescence of benzil based all organic phosphors
Lee, Sae Hui; Valverde Paredes, Marco S.; Forster, Paul M.; Lee, Dong-Chan; RSC Advances 14 (2024) 6285–6291; doi:10.1039/D4RA00816B

data_7248185
_publ_section_title
;
 Side group dependent room temperature crystallization-induced
 phosphorescence of benzil based all organic phosphors
;
_journal_issue                   9
_journal_name_full               'RSC Advances'
_journal_page_first              6285
_journal_page_last               6291
_journal_paper_doi               10.1039/D4RA00816B
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C16 H14 O4'
_chemical_formula_weight         270.27
_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     'SHELXT 2014/4 (Sheldrick, 2014)'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-19 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.448(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.042(5)
_cell_length_b                   3.9504(9)
_cell_length_c                   15.024(3)
_cell_measurement_reflns_used    4377
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.272
_cell_measurement_theta_min      5.600
_cell_volume                     1266.8(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9695
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         1.908
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2013'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0814P)^2^+0.5079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1262
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1721
_reflns_number_total             1937
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra00816b2.cif
_cod_data_source_block           Lee_NeedleC1_0m_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7248185
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              5506
_shelx_hkl_checksum              17180