Achieving very bright mechanoluminescence from purely organic luminophores with aggregation-induced emission by crystal design
Xu, Bingjia; Li, Wenlang; He, Jiajun; Wu, Sikai; Zhu, Qiangzhong; Yang, Zhiyong; Wu, Yuan-Chun; Zhang, Yi; Jin, Chongjun; Lu, Po-Yen; Chi, Zhenguo; Liu, Siwei; Xu, Jiarui; Bryce, Martin R.; Chem. Sci. 7 (2016) 5307–; doi:10.1039/C6SC01325B

data_1543193
_publ_section_title
;
 Achieving very bright mechanoluminescence from purely organic
 luminophores with aggregation-induced emission by crystal design
;
_journal_issue                   8
_journal_name_full               'Chem. Sci.'
_journal_page_first              5307
_journal_paper_doi               10.1039/C6SC01325B
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C28 H22 O'
_chemical_formula_weight         374.46
_chemical_name_systematic        p-P4Ac
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-15 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                81.99
_cell_angle_beta                 81.95
_cell_angle_gamma                89.78
_cell_formula_units_Z            4
_cell_length_a                   9.075
_cell_length_b                   11.785
_cell_length_c                   19.801
_cell_measurement_reflns_used    7255
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      73.5290
_cell_measurement_theta_min      3.8160
_cell_volume                     2076.105
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9617
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14065
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         73.86
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.8986
_exptl_absorpt_correction_T_min  0.8986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0641P)^2^+0.6200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                7117
_reflns_number_total             8116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc01325b2.cif
_cod_data_source_block           p-P4Ac
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1543189--1543193.cif.
;
_cod_original_cell_volume        2076.1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1543193