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_1560481
_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         'C H2 Cl2, C42 H32 N2 O2'
_chemical_formula_sum            'C43 H34 Cl2 N2 O2'
_chemical_formula_weight         681.62
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-10-28
_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                90
_cell_angle_beta                 98.024(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.09943(19)
_cell_length_b                   31.2756(9)
_cell_length_c                   13.9351(5)
_cell_measurement_reflns_used    5867
_cell_measurement_temperature    294.1(3)
_cell_measurement_theta_max      71.5700
_cell_measurement_theta_min      4.2650
_cell_volume                     3495.40(18)
_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      air
_diffrn_ambient_temperature      294.1(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.970
_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    2.81    --  -36.42  38.00 150.00   88
  2  \w    -53.00  31.00   1.00    2.81    --  -36.42  57.00  30.00   84
  3  \w    -55.00  33.00   1.00    2.81    --  -36.42  38.00-180.00   88
  4  \w     23.00  90.00   1.00    2.81    --   36.42-125.00 -30.00   67
  5  \w     23.00  90.00   1.00    2.81    --   36.42-125.00 150.00   67
  6  \w      1.00  75.00   1.00    2.81    --   36.42 -99.00 -30.00   74
  7  \w     20.00 104.00   1.00    2.81    --   36.42  57.00  90.00   84
  8  \w     88.00 173.00   1.00   11.27    --  106.21  61.00 -60.00   85
  9  \w     88.00 173.00   1.00   11.27    --  106.21  61.00  60.00   85
 10  \w     38.00 124.00   1.00   11.27    --  106.21 -45.00   0.00   86
 11  \w     39.00 133.00   1.00   11.27    --  106.21 -77.00-180.00   94
 12  \w     39.00 124.00   1.00   11.27    --  106.21 -61.00 -60.00   85
 13  \w     83.00 109.00   1.00   11.27    --  106.21 -94.00-150.00   26
 14  \w     39.00 102.00   1.00   11.27    --  106.21 -94.00-180.00   63
 15  \w    128.00 170.00   1.00   11.27    --  106.21  61.00 150.00   42
;
_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      0.0217282000
_diffrn_orient_matrix_UB_12      -0.0288490000
_diffrn_orient_matrix_UB_13      -0.0869711000
_diffrn_orient_matrix_UB_21      0.0409594000
_diffrn_orient_matrix_UB_22      -0.0381758000
_diffrn_orient_matrix_UB_23      0.0691397000
_diffrn_orient_matrix_UB_31      -0.1863501000
_diffrn_orient_matrix_UB_32      -0.0117470000
_diffrn_orient_matrix_UB_33      -0.0110336000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17699
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.684
_diffrn_reflns_theta_min         3.501
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.982
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54640
_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    1.295
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0662
_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^)+(0.1242P)^2^+0.8833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.2029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5311
_reflns_number_total             6615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0mh02032j2.cif
_cod_data_source_block           yjs-hq-tpaw
_cod_depositor_comments
'Adding full bibliography for 1560481--1560482.cif.'
_cod_database_code               1560481
_reflns_odcompleteness_completeness 99.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 O004(H004)
2.b Secondary CH2 refined with riding coordinates:
 C01D(H01J,H01K)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00E(H00E), C00I(H00I), C00J(H00J), C00K(H00K), C00O(H00O),
 C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01G), C01B(H01H),
 C01C(H01I)
2.d Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C013(H01D,H01E,H01F)
;
_shelx_res_checksum              75862
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2019-10-28
_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 1.757
_oxdiff_exptl_absorpt_empirical_full_min 0.670