The influence of intermolecular interactions and molecular packings on mechanochromism and mechanoluminescence ‒ a tetraphenylethylene derivative case
Huang, Guangxi; Jiang, Yuqing; Wang, Jianguo; Li, Zhen; Li, Bing Shi; Tang, Ben Zhong; Journal of Materials Chemistry C 7 (2019) 12709–; doi:10.1039/C9TC04501E

data_7238002
_publ_section_title
;
 The influence of intermolecular interactions and molecular packings on
 mechanochromism and mechanoluminescence -- a tetraphenylethylene
 derivative case
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12709
_journal_paper_doi               10.1039/C9TC04501E
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C27 H20 O2'
_chemical_formula_sum            'C27 H19 O2'
_chemical_formula_weight         375.42
_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             2018-11-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-20 deposited with the CCDC.	2019-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.555(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8069(10)
_cell_length_b                   5.4313(3)
_cell_length_c                   19.6647(9)
_cell_measurement_reflns_used    3941
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      70.0170
_cell_measurement_theta_min      2.2990
_cell_volume                     2064.89(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (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      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.948
_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     26.00  61.00   0.50    5.00    --   47.20  77.00 -30.00   70
  2  \w     86.00 119.00   0.50    5.00    --   47.20  77.00 -30.00   66
  3  \w     98.00 166.00   0.50   10.00    --  103.25  30.00   0.00  136
  4  \w     98.00 166.00   0.50   10.00    --  103.25  45.00 -90.00  136
  5  \w     75.00 100.00   0.50   10.00    --  103.25-129.00 -84.00   50
  6  \w     81.00 117.00   0.50   10.00    --  103.25-125.00   0.00   72
  7  \w     41.00 117.00   0.50   10.00    --  103.25-125.00-150.00  152
  8  \w     31.00  68.00   0.50   10.00    --  103.25-125.00   0.00   74
  9  \w     25.00 103.00   0.50    5.00    --   47.20-140.00 103.00  156
 10  \w     31.00 127.00   0.50   10.00    --  103.25-140.00 103.00  192
 11  \w     19.00  97.00   0.50    5.00    --   47.20-129.00 -84.00  156
 12  \w     26.00 120.00   0.50    5.00    --   47.20  77.00-180.00  188
 13  \w    -60.00 -31.00   0.50   10.00    --  -99.00  61.00  30.00   58
 14  \w   -106.00 -30.00   0.50   10.00    --  -99.00  45.00  30.00  152
 15  \w   -128.00 -49.00   0.50   10.00    --  -99.00 140.00 161.00  158
 16  \w   -120.00 -68.00   0.50    5.00    --  -47.20-129.00 -84.00  104
 17  \w   -120.00 -61.00   0.50    5.00    --  -47.20-140.00 103.00  118
 18  \w   -120.00 -95.00   0.50    5.00    --  -47.20-125.00 -30.00   50
 19  \w   -168.00 -61.00   0.50   10.00    --  -99.00-140.00 103.00  214
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0510507000
_diffrn_orient_matrix_UB_12      -0.1899199000
_diffrn_orient_matrix_UB_13      0.0406151000
_diffrn_orient_matrix_UB_21      0.0482767000
_diffrn_orient_matrix_UB_22      0.2103732000
_diffrn_orient_matrix_UB_23      0.0330796000
_diffrn_orient_matrix_UB_31      -0.0375849000
_diffrn_orient_matrix_UB_32      0.0123660000
_diffrn_orient_matrix_UB_33      0.0607817000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15713
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.577
_diffrn_reflns_theta_min         4.574
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       plate
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4060
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0762
_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^)+(0.1402P)^2^+0.6861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2703
_reflns_number_total             4060
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04501e2.cif
_cod_data_source_block           tx135c
_cod_database_code               7238002
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         CHO
_reflns_odcompleteness_completeness 99.10
_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 O(H) groups
2. Rigid bond restraints
 C2, C21
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C1, C3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C24, C25
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C9, C14
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), 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 Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_shelx_res_checksum              13645
_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 2.331
_oxdiff_exptl_absorpt_empirical_full_min 0.303