A stable AIEgen cis-diarylethene-Based ‘ESIPT’ benchmark
Zhang, Tingting; Wen, Liu; Liu, Genjiang; Yan, Jiaying; Liu, Xiang; Zheng, Kaibo; Zhang, Nuonuo; Chemical Communications  (2019) –; doi:10.1039/C9CC07434A

data_7124368
_publ_section_title
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 A stable AIEgen cis-diarylethene-Based &#x2018;ESIPT&#x2019; benchmark
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC07434A
_journal_year                    2019
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_symmetry_space_group_name_Hall  '-P 2yn'
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_audit_update_record
;
2019-09-19 deposited with the CCDC.    2019-10-21 downloaded from the CCDC.
;
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_computing_cell_refinement       crystalclear
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
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_diffrn_standards_decay_%        0
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_diffrn_standards_interval_time  0
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_exptl_absorpt_correction_T_min  0.7457
_exptl_absorpt_correction_type   multi-scan
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2214
_reflns_number_total             4389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07434a2.cif
_cod_data_source_block           shelxl_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_original_cell_volume        1850.5(7)
_cod_database_code               7124368
_shelx_shelxl_version_number     2018/3
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_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              85659