Pressure-induced room-temperature phosphorescence enhancement based on purely organic molecules with a folded geometry.
Yang, Zhiqiang; Fu, Zhiyuan; Liu, Haichao; Wu, Min; Li, Nan; Wang, Kai; Zhang, Shi-Tong; Zou, Bo; Yang, Bing; Chemical science 14 (2023) 2640–2645; doi:10.1039/d3sc00172e

data_1568412
_publ_section_title
;
 Pressure-induced room-temperature phosphorescence enhancement based on
 purely organic molecules with a folded geometry.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              2640
_journal_page_last               2645
_journal_paper_doi               10.1039/d3sc00172e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C12 H8 Se2'
_chemical_formula_sum            'C12 H8 Se2'
_chemical_formula_weight         310.10
_chemical_name_systematic        Selenanthren
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-20 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.833(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1157(5)
_cell_length_b                   6.2539(3)
_cell_length_c                   14.6000(6)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      3.58
_cell_volume                     1040.63(8)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0395
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17856
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.767
_diffrn_reflns_theta_min         3.575
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.058
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Sublimation
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0107(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0173P)^2^+0.5651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0473
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1960
_reflns_number_total             2206
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00172e2.cif
_cod_data_source_block           SeAN
_cod_depositor_comments          'Adding full bibliography for 1568412.cif.'
_cod_database_code               1568412
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11), C8(H8), C5(H5), C3(H3), C4(H4), C10(H10), C9(H9)
;
_shelx_res_checksum              12596
_shelx_hkl_checksum              16845
_olex2_submission_special_instructions 'No special instructions were received'