Rational design of photochromic diarylbenzene with both high photoreactivity and fast thermal back reactivity
Maegawa, Rikuto; Kitagawa, Daichi; Hamatani, Shota; Kobatake, Seiya; New Journal of Chemistry 45 (2021) 18969–18975; doi:10.1039/D1NJ04047B

data_7060995
_publ_section_title
;
 Rational design of photochromic diarylbenzene with both high
 photoreactivity and fast thermal back reactivity
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18969
_journal_page_last               18975
_journal_paper_doi               10.1039/D1NJ04047B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C30 H26 F2 N2 S2'
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_audit_update_record
;
2021-08-24 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
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_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
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;
????
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_diffrn_ambient_temperature      150.1500
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;
Mercury70 (2x2 bin mode)
;
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_diffrn_source                   'Rotating Anode'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
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_exptl_crystal_density_diffrn    1.280
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_refine_ls_number_restraints     0
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+1.1811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5445
_reflns_number_total             6090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04047b4.cif
_cod_data_source_block           DAB_iPr
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060994--7060995.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060995
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.968
_shelx_res_checksum              55515