Mechano-induced persistent room-temperature phosphorescence from purely organic molecules.
Mu, Yingxiao; Yang, Zhiyong; Chen, Junru; Yang, Zhan; Li, Wenlang; Tan, Xianbao; Mao, Zhu; Yu, Tao; Zhao, Juan; Zheng, Shizhao; Liu, Siwei; Zhang, Yi; Chi, Zhenguo; Xu, Jiarui; Aldred, Matthew P.; Chemical science 9 (2018) 3782–3787; doi:10.1039/c8sc00429c

data_1549080
_publ_section_title
;
 Mechano-induced persistent room-temperature phosphorescence from purely
 organic molecules.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              3782
_journal_page_last               3787
_journal_paper_doi               10.1039/c8sc00429c
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C25 H15 N O2'
_chemical_formula_sum            'C25 H15 N O2'
_chemical_formula_weight         361.38
_chemical_name_systematic        CX11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-10-20
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-10-20 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.831(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4892(8)
_cell_length_b                   7.8471(4)
_cell_length_c                   15.5804(9)
_cell_measurement_reflns_used    1454
_cell_measurement_temperature    153(7)
_cell_measurement_theta_max      61.1650
_cell_measurement_theta_min      5.2640
_cell_volume                     1718.65(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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      153(7)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.9663
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details
;
  1 omega   -5.00  101.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       34.3979   19.0000  -90.0000 106

  2 omega   21.00  103.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       34.3979   57.0000  -30.0000 82

  3 omega   17.00   83.00   1.0000  104.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885  -94.0000 -150.0000 66

  4 omega   21.00   66.00   1.0000  104.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885  -30.0000  -90.0000 45

  5 omega   20.00   59.00   1.0000  104.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885  -30.0000  -30.0000 39

  6 omega   65.00  159.00   1.0000  104.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885   45.0000  150.0000 94

  7 omega   57.00   83.00   1.0000  104.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885  -94.0000   30.0000 26

  8 omega   69.00  158.00   1.0000  104.0000
omega____ theta____ kappa____ phi______ frames
    -       88.6885   45.0000   90.0000 89
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0715452000
_diffrn_orient_matrix_UB_12      -0.1038834000
_diffrn_orient_matrix_UB_13      0.0835761000
_diffrn_orient_matrix_UB_21      0.0745923000
_diffrn_orient_matrix_UB_22      0.0185737000
_diffrn_orient_matrix_UB_23      -0.0407777000
_diffrn_orient_matrix_UB_31      0.0364365000
_diffrn_orient_matrix_UB_32      0.1654686000
_diffrn_orient_matrix_UB_33      0.0567675000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4112
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        62.677
_diffrn_reflns_theta_max         62.677
_diffrn_reflns_theta_min         3.376
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0427P)^2^+0.0609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2129
_reflns_number_total             2531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc00429c5.cif
_cod_data_source_block           CX11
_cod_depositor_comments          'Adding full bibliography for 1549080.cif.'
_cod_original_cell_volume        1718.65(18)
_cod_database_code               1549080
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 96.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C9(H9), C24(H24), C15(H15), C12(H12), C2(H2), C5(H5), C18(H18),
 C21(H21), C23(H23), C22(H22), C17(H17), C16(H16), C4(H4), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'