Thiophene-containing tetraphenylethene derivatives with different aggregation-induced emission (AIE) and mechanofluorochromic characteristics
Yin, Ya; Chen, Zhao; Yang, Yue; Liu, Gang; Fan, Congbin; Pu, Shouzhi; RSC Advances 9 (2019) 24338–; doi:10.1039/C9RA04611A

data_7233353
_publ_section_title
;
 Thiophene-containing tetraphenylethene derivatives with different
 aggregation-induced emission (AIE) and mechanofluorochromic
 characteristics
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              24338
_journal_paper_doi               10.1039/C9RA04611A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C36 H24 O2 S2'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-06-19 deposited with the CCDC.    2019-08-01 downloaded from the CCDC.
;
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_computing_cell_refinement       'Bruker SMART'
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_refine_ls_abs_structure_details
; 
 Flack x determined using 1134 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.03(5)
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                3699
_reflns_number_total             6468
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra04611a2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7233353
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              22617