Photoresponsive triazole-based donor–acceptor molecules: color change and heat/air-stable diradicals
Zhang, Ning-Ning; Sa, Rong-Jian; Sun, Shan-Shan; Li, Ming-De; Wang, Ming-Sheng; Guo, Guo-Cong; Journal of Materials Chemistry C 7 (2019) 3100–; doi:10.1039/C8TC06231E

data_7237604
_publ_section_title
;
 Photoresponsive triazole-based donor--acceptor molecules: color change
 and heat/air-stable diradicals
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3100
_journal_paper_doi               10.1039/C8TC06231E
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C15 H13 N3 O'
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_audit_update_record
;
2018-07-21 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type
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Rigaku Pilatus 200K
;
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_diffrn_source                   'Rotating Anode'
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0625P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                1904
_reflns_number_total             2861
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           2_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7237604
_shelxl_version_number           2013-2
_shelx_res_checksum              25223