Insight from the old: mechanochromism and mechanoluminescence of two amine-containing tetraphenylethylene isomers
Jiang, Yuqing; Wang, Jiaqiang; Huang, Guangxi; Li, Zhen; Li, Bing Shi; Tang, Ben Zhong; Journal of Materials Chemistry C 7 (2019) 11790–; doi:10.1039/C9TC04140K

data_7237971
_publ_section_title
;
 Insight from the old: mechanochromism and mechanoluminescence of two
 amine-containing tetraphenylethylene isomers
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11790
_journal_paper_doi               10.1039/C9TC04140K
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C26 H21 N'
_chemical_formula_sum            'C26 H21 N'
_chemical_formula_weight         347.44
_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
_audit_creation_date             2018-07-04
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2019-03-20 deposited with the CCDC.	2019-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                72.243(2)
_cell_angle_beta                 81.656(2)
_cell_angle_gamma                87.6130(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3883(2)
_cell_length_b                   9.57730(10)
_cell_length_c                   11.6563(2)
_cell_measurement_reflns_used    5009
_cell_measurement_temperature    291.9(5)
_cell_measurement_theta_max      72.9160
_cell_measurement_theta_min      4.0170
_cell_volume                     987.57(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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      291.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.961
_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    -86.00 -42.00   0.50    0.50    --    0.00 -38.00-150.00   88
  2  \w    -33.00  15.00   0.50    0.50    --    0.00 -38.00-120.00   96
  3  \w    -89.00 -38.00   0.50    0.50    --    0.00 -38.00 120.00  102
  4  \w    -36.00 -10.00   0.50    0.50    --    0.00 -38.00-150.00   52
  5  \w     45.00  72.00   0.50    0.50    --    0.00  38.00  90.00   54
  6  \w    -16.00  17.00   0.50    0.50    --    0.00  38.00  90.00   66
  7  \w    -31.00   1.00   0.50    0.50    --    0.00 -38.00 120.00   64
  8  \w     70.00 104.00   0.50    0.67    --   95.20 -82.00 -90.00   68
  9  \w     76.00 181.00   0.50    0.67    --   95.20  45.00 -30.00  210
 10  \w      6.00 114.00   0.50    0.67    --   95.20 -15.00   0.00  216
 11  \w     33.00 118.00   0.50    0.67    --   95.20 -82.00 -30.00  170
 12  \w     23.00  94.00   0.50    0.67    --   95.20 -61.00  90.00  142
 13  \w     79.00 104.00   0.50    0.67    --   95.20 -82.00 -60.00   50
 14  \w     99.00 178.00   0.50    0.67    --   95.20  30.00 -60.00  158
 15  \w     15.00 108.00   0.50    0.67    --   95.20 -61.00 -30.00  186
 16  \w     31.00 114.00   0.50    0.67    --   95.20 -61.00-180.00  166
 17  \w     73.00 146.00   0.50    0.67    --   95.20  15.00 -90.00  146
 18  \w    143.00 168.00   0.50    0.67    --   95.20  82.00   0.00   50
 19  \w     87.00 112.00   0.50    0.67    --   95.20  82.00   0.00   50
 20  \w     89.00 116.00   0.50    0.67    --   95.20 -82.00  60.00   54
 21  \w     44.00 119.00   0.50    0.67    --   95.20 -82.00  90.00  150
 22  \w     12.00 126.00   0.50    0.67    --   95.20 -82.00-180.00  228
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0221292000
_diffrn_orient_matrix_UB_12      0.0639484000
_diffrn_orient_matrix_UB_13      0.1024577000
_diffrn_orient_matrix_UB_21      0.0800922000
_diffrn_orient_matrix_UB_22      0.1323635000
_diffrn_orient_matrix_UB_23      -0.0945209000
_diffrn_orient_matrix_UB_31      -0.1435338000
_diffrn_orient_matrix_UB_32      0.0831780000
_diffrn_orient_matrix_UB_33      -0.0144136000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9741
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.088
_diffrn_reflns_theta_min         4.021
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0580P)^2^+0.2721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3190
_reflns_number_total             3860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04140k2.cif
_cod_data_source_block           m-30-3
_cod_database_code               7237971
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.38
_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 N(H,H) groups
2. Others
 Sof(N1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1)=1-FVAR(1)
 Sof(N1)=Sof(H1A)=Sof(H1B)=Sof(H24)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26)
3.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N1A(H1AA,H1AB)
;
_shelx_res_checksum              6574
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.332
_oxdiff_exptl_absorpt_empirical_full_min 0.717