Very bright mechanoluminescence and remarkable mechanochromism using a tetraphenylethene derivative with aggregation-induced emission
Xu, Bingjia; He, Jiajun; Mu, Yingxiao; Zhu, Qiangzhong; Wu, Sikai; Wang, Yifan; Zhang, Yi; Jin, Chongjun; Lo, Changcheng; Chi, Zhenguo; Lien, Alan; Liu, Siwei; Xu, Jiarui; Chem. Sci. 6 (2015) 3236–; doi:10.1039/C5SC00466G

data_1518871
_publ_section_title
;
 Very bright mechanoluminescence and remarkable mechanochromism using a
 tetraphenylethene derivative with aggregation-induced emission
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3236
_journal_paper_doi               10.1039/C5SC00466G
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C31 H22 O S'
_chemical_formula_weight         442.55
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-05 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.425(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.59400(16)
_cell_length_b                   47.1662(11)
_cell_length_c                   9.2545(3)
_cell_measurement_reflns_used    5362
_cell_measurement_temperature    279.88(10)
_cell_measurement_theta_max      64.2970
_cell_measurement_theta_min      3.7350
_cell_volume                     2375.06(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      279.88(10)
_diffrn_detector_area_resol_mean 10.6525
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14791
_diffrn_reflns_theta_full        65.62
_diffrn_reflns_theta_max         65.62
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  0.8760
_exptl_absorpt_correction_T_min  0.6858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7883
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+1.7467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                6844
_reflns_number_total             7883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc00466g4.cif
_cod_data_source_block           p4ta-blue-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 1518871.cif.
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1518871