Mechanically induced single-molecule white-light emission of excited-state intramolecular proton transfer (ESIPT) materials
Huang, Quan; Guo, Qiang; Lan, Jingbo; Su, Rongchuan; Ran, You; Yang, Yudong; Bin, Zhengyang; You, Jingsong; Materials Horizons 8 (2021) 1499–1508; doi:10.1039/D0MH02032J

data_1560482
_publ_section_title
;
 Mechanically induced single-molecule white-light emission of
 excited-state intramolecular proton transfer (ESIPT) materials
;
_journal_issue                   5
_journal_name_full               'Materials Horizons'
_journal_page_first              1499
_journal_page_last               1508
_journal_paper_doi               10.1039/D0MH02032J
_journal_volume                  8
_journal_year                    2021
_chemical_formula_moiety         'C42 H32 N2 O2'
_chemical_formula_sum            'C42 H32 N2 O2'
_chemical_formula_weight         596.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-11-27
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2020-04-26 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                103.723(3)
_cell_angle_beta                 94.505(3)
_cell_angle_gamma                107.201(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5918(4)
_cell_length_b                   11.6746(5)
_cell_length_c                   13.7260(5)
_cell_measurement_reflns_used    7026
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.7120
_cell_measurement_theta_min      4.1190
_cell_volume                     1554.74(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -55.00  33.00   1.00    1.00    --  -36.29  38.00  30.00   88
  2  \w    -53.00  31.00   1.00    1.00    --  -36.29  57.00 -90.00   84
  3  \w   -105.00 -17.00   1.00    1.00    --  -36.29 -38.00 120.00   88
  4  \w   -105.00 -17.00   1.00    1.00    --  -36.29 -38.00  30.00   88
  5  \w    -90.00  -2.00   1.00    1.00    --  -36.29 125.00 -90.00   88
  6  \w      1.00  75.00   1.00    1.00    --   36.29 -99.00  30.00   74
  7  \w     23.00  90.00   1.00    1.00    --   36.29-125.00-180.00   67
  8  \w     37.00 109.00   1.00    3.39    --  106.21 -94.00-120.00   72
  9  \w     37.00 109.00   1.00    3.39    --  106.21 -94.00 -30.00   72
 10  \w     38.00 124.00   1.00    3.39    --  106.21 -45.00-120.00   86
 11  \w    100.00 176.00   1.00    3.39    --  106.21 111.00 -30.00   76
 12  \w     37.00 109.00   1.00    3.39    --  106.21 -94.00   0.00   72
 13  \w     85.00 176.00   1.00    3.39    --  106.21  30.00 -60.00   91
 14  \w     36.00 113.00   1.00    3.39    --  106.21-111.00-180.00   77
 15  \w     88.00 173.00   1.00    3.39    --  106.21  61.00  60.00   85
 16  \w     89.00 175.00   1.00    3.39    --  106.21  45.00   0.00   86
 17  \w     38.00 124.00   1.00    3.39    --  106.21 -45.00 -30.00   86
 18  \w    100.00 176.00   1.00    3.39    --  106.21 111.00 -60.00   76
 19  \w     88.00 173.00   1.00    3.39    --  106.21  61.00  30.00   85
 20  \w     36.00 113.00   1.00    3.39    --  106.21-111.00 -60.00   77
 21  \w     57.00 150.00   1.00    3.39    --  106.21 178.00-150.00   93
 22  \w    -53.00  31.00   1.00    1.00    --  -36.29  57.00  90.00   84
 23  \w   -104.00 -20.00   1.00    1.00    --  -36.29 -57.00 -60.00   84
 24  \w   -104.00 -20.00   1.00    1.00    --  -36.29 -57.00-120.00   84
 25  \w    -55.00  33.00   1.00    1.00    --  -36.29  38.00-150.00   88
 26  \w     10.00 104.00   1.00    1.00    --   36.29  77.00   0.00   94
 27  \w     10.00 104.00   1.00    1.00    --   36.29  77.00-150.00   94
 28  \w     68.00 177.00   1.00    3.39    --  106.21  15.00-150.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1539781000
_diffrn_orient_matrix_UB_12      0.0465324000
_diffrn_orient_matrix_UB_13      0.0120413000
_diffrn_orient_matrix_UB_21      -0.0047619000
_diffrn_orient_matrix_UB_22      0.1146954000
_diffrn_orient_matrix_UB_23      -0.0352590000
_diffrn_orient_matrix_UB_31      0.0078497000
_diffrn_orient_matrix_UB_32      0.0728303000
_diffrn_orient_matrix_UB_33      0.1109586000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16949
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.890
_diffrn_reflns_theta_min         4.121
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0568
_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^)+(0.1042P)^2^+0.2534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1563
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5249
_reflns_number_total             5950
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0mh02032j2.cif
_cod_data_source_block           hq-wtpa-150k
_cod_depositor_comments
'Adding full bibliography for 1560481--1560482.cif.'
_cod_original_cell_volume        1554.74(11)
_cod_database_code               1560482
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C006(H006), C00F(H00F), C00G(H00G), C00I(H00I), C00J(H00J),
 C00K(H00K), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U),
 C00V(H00V), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01A)
2.b Idealised Me refined as rotating group:
 C00N(H00A,H00B,H00C), C00S(H00D,H00E,H00H)
2.c Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_shelx_res_checksum              18880
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2019-11-26
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.192
_oxdiff_exptl_absorpt_empirical_full_min 0.760