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_1543191
_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            'C27 H20 O'
_chemical_formula_weight         360.43
_chemical_name_systematic        p-P4A
_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
;
2016-03-15 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.015(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9253(7)
_cell_length_b                   9.3614(5)
_cell_length_c                   22.1685(16)
_cell_measurement_reflns_used    7386
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      0.9480
_cell_measurement_theta_min      0.9480
_cell_volume                     2034.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12779
_diffrn_reflns_theta_full        76.32
_diffrn_reflns_theta_max         76.32
_diffrn_reflns_theta_min         4.04
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.9480
_exptl_absorpt_correction_T_min  0.9480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7386
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1964
_refine_ls_R_factor_gt           0.1163
_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^)+(0.1395P)^2^+1.6645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2996
_refine_ls_wR_factor_ref         0.3571
_reflns_number_gt                3413
_reflns_number_total             7386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc01325b2.cif
_cod_data_source_block           p-P4A
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1543189--1543193.cif.

2019-02-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C54 H40 O2'
_cod_original_formula_weight         720.86
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1543191