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_7238001
_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         'C28 H22 O2'
_chemical_formula_sum            'C28 H22 O2'
_chemical_formula_weight         390.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_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                 101.228(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7794(2)
_cell_length_b                   9.5115(2)
_cell_length_c                   23.9482(5)
_cell_measurement_reflns_used    5665
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      71.6830
_cell_measurement_theta_min      4.6170
_cell_volume                     2184.95(8)
_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)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_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    -15.00  29.00   0.50    0.54    --    0.00  38.00 -30.00   88
  2  \w    -87.00 -61.00   0.50    0.54    --    0.00 -19.00  60.00   52
  3  \w      5.00  80.00   0.50    0.54    --    0.00  57.00   0.00  150
  4  \w    -32.00  16.00   0.50    0.54    --    0.00 -19.00  60.00   96
  5  \w      7.00 124.00   0.50    2.17    --   95.20 -77.00 150.00  234
  6  \w     83.00 109.00   0.50    2.17    --   95.20  45.00   0.00   52
  7  \w     40.00 119.00   0.50    2.17    --   95.20 -61.00-180.00  158
  8  \w     48.00 100.00   0.50    2.17    --   95.20 -30.00-180.00  104
  9  \w    117.00 178.00   0.50    2.17    --   95.20  45.00   0.00  122
 10  \w     69.00 179.00   0.50    2.17    --   95.20  82.00 -60.00  220
 11  \w     83.00 118.00   0.50    2.17    --   95.20 -61.00  90.00   70
 12  \w    100.00 126.00   0.50    2.17    --   95.20  30.00 -90.00   52
 13  \w     78.00 163.00   0.50    2.17    --   95.20  45.00  30.00  170
;
_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      -0.1116454000
_diffrn_orient_matrix_UB_12      -0.1153793000
_diffrn_orient_matrix_UB_13      -0.0027931000
_diffrn_orient_matrix_UB_21      0.0936868000
_diffrn_orient_matrix_UB_22      -0.1030643000
_diffrn_orient_matrix_UB_23      -0.0250545000
_diffrn_orient_matrix_UB_31      0.0672655000
_diffrn_orient_matrix_UB_32      -0.0479927000
_diffrn_orient_matrix_UB_33      0.0605617000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13022
_diffrn_reflns_point_group_measured_fraction_full 0.736
_diffrn_reflns_point_group_measured_fraction_max 0.702
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.176
_diffrn_reflns_theta_min         1.881
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49638
_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    1.187
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
;
 Flack x determined using 1236 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6238
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0742P)^2^+0.1898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.362
_reflns_Friedel_fraction_full    0.437
_reflns_Friedel_fraction_max     0.399
_reflns_number_gt                5129
_reflns_number_total             6238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04501e2.cif
_cod_data_source_block           18
_cod_database_code               7238001
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.95
_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
2. Rigid body (RIGU) restrains
 C30, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a 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), C31(H31), C32(H32), C34(H34), C35(H35),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
3.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C56(H56A,H56B,H56C)
;
_shelx_res_checksum              65983
_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 1.707
_oxdiff_exptl_absorpt_empirical_full_min 0.364