Dual fluorescence of tetraphenylethylene-substituted pyrenes with aggregation-induced emission characteristics for white-light emission.
Feng, Xing; Qi, Chunxuan; Feng, Hai-Tao; Zhao, Zheng; Sung, Herman H. Y.; Williams, Ian D.; Kwok, Ryan T. K.; Lam, Jacky W. Y.; Qin, Anjun; Tang, Ben Zhong; Chemical science 9 (2018) 5679–5687; doi:10.1039/c8sc01709c

data_1549492
_publ_section_title
;
 Dual fluorescence of tetraphenylethylene-substituted pyrenes with
 aggregation-induced emission characteristics for white-light emission.
;
_journal_issue                   25
_journal_name_full               'Chemical science'
_journal_page_first              5679
_journal_page_last               5687
_journal_paper_doi               10.1039/c8sc01709c
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C72 H68 Cl2 O6'
_chemical_formula_weight         1160.21
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
2018-04-13 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                73.28(3)
_cell_angle_beta                 78.26(3)
_cell_angle_gamma                77.43(3)
_cell_formula_units_Z            2
_cell_length_a                   13.850(3)
_cell_length_b                   15.150(3)
_cell_length_c                   17.460(3)
_cell_measurement_reflns_used    12996
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.63
_cell_volume                     3385.5(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20341
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.9769
_exptl_absorpt_correction_T_min  0.9671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.303
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         12996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0755
_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^)+(0.1591P)^2^+0.3778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2271
_refine_ls_wR_factor_ref         0.2456
_reflns_number_gt                8909
_reflns_number_total             12996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8sc01709c2.cif
_cod_data_source_block           s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

2019-04-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 1549492--1549493.cif.
;
_cod_original_cell_volume        3385.5(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C154 H136 Cl4 O12'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     2320.43
_cod_database_code               1549492