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_7238003
_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 H20 O2'
_chemical_formula_weight         376.43
_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
_audit_creation_date             2018-06-09
_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.	2019-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.9180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.68410(10)
_cell_length_b                   9.40430(10)
_cell_length_c                   51.7692(6)
_cell_measurement_reflns_used    14013
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.0080
_cell_measurement_theta_min      3.3810
_cell_volume                     4714.13(9)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_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    -88.00 -10.00   0.50    0.50    --    0.00 -38.00-120.00  156
  2  \w    -84.00  -7.00   0.50    0.50    --    0.00 -38.00 -30.00  154
  3  \w    -72.00 -46.00   0.50    0.50    --    0.00 -38.00  90.00   52
  4  \w    -13.00  16.00   0.50    0.50    --    0.00 -38.00  90.00   58
  5  \w    104.00 163.00   0.50    2.00    --   95.20  77.00-120.00  118
  6  \w     57.00 116.00   0.50    2.00    --   95.20 -15.00   0.00  118
  7  \w     21.00 117.00   0.50    2.00    --   95.20 -61.00 -30.00  192
  8  \w     69.00  97.00   0.50    2.00    --   95.20  77.00  90.00   56
  9  \w    110.00 136.00   0.50    2.00    --   95.20  77.00  90.00   52
 10  \w     76.00 185.00   0.50    2.00    --   95.20  45.00-180.00  218
 11  \w      6.00 119.00   0.50    2.00    --   95.20 -77.00 -30.00  226
 12  \w    138.00 182.00   0.50    2.00    --   95.20  30.00-150.00   88
 13  \w     38.00 110.00   0.50    2.00    --   95.20 -15.00 120.00  144
;
_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      0.0899601000
_diffrn_orient_matrix_UB_12      -0.1351241000
_diffrn_orient_matrix_UB_13      0.0008959000
_diffrn_orient_matrix_UB_21      -0.0945221000
_diffrn_orient_matrix_UB_22      -0.0696212000
_diffrn_orient_matrix_UB_23      -0.0206119000
_diffrn_orient_matrix_UB_31      0.0910211000
_diffrn_orient_matrix_UB_32      0.0611532000
_diffrn_orient_matrix_UB_33      -0.0214444000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            28098
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.164
_diffrn_reflns_theta_min         3.415
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75690
_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_density_diffrn    1.061
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9296
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+1.1772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7971
_reflns_number_total             9296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04501e2.cif
_cod_data_source_block           tpe-cooh-7-1_sq
_cod_database_code               7238003
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.73
_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 body (RIGU) restrains
 C39, C40, C41, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Riding coordinates:
 O2(H2), O4(H4A)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C33(H33), C34(H34),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
;
_shelx_res_checksum              70946
_shelx_fab_checksum              4899
_platon_squeeze_void_probe_radius 1.20
_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 1.295
_oxdiff_exptl_absorpt_empirical_full_min 0.745