Tuning of the height of energy barrier between locally-excited and charge transfer states by altering the fusing position of <i>o</i>-carborane in phenylnaphthalene.
Ochi, Junki; Yanagihara, Takumi; Tanaka, Kazuo; Chujo, Yoshiki; Physical chemistry chemical physics : PCCP 25 (2023) 11839–11844; doi:10.1039/d3cp00334e

data_7246640
_publ_section_title
;
 Tuning of the height of energy barrier between locally-excited and charge
 transfer states by altering the fusing position of <i>o</i>-carborane in
 phenylnaphthalene.
;
_journal_issue                   16
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11839
_journal_page_last               11844
_journal_paper_doi               10.1039/d3cp00334e
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C18 H20 B10'
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Olex2 1.5
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2023-01-14 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;
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CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
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CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
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CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)
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scan:
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	   Rotation axis: Omega
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	             XTD: 44.9696
	          2theta: -20.0039
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9696
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AFC10: Fixed Chi 2 circle
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Rigaku Saturn724+ (4x4 bin mode)
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'w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+3.2557P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
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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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7246640--7246641.cif.
;
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;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00A(H00A), C00B(H00B), C00D(H00D), C00E(H00E),
 C00G(H00G), C00J(H00J), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q),
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 C00Z(H00Z), C010(H010)
2.b Boron cage BH refined with riding coordinates:
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 B016(H016), B017(H017), B018(H018), B019(H019), B01A(H01A), B01C(H01C),
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;
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_olex2_submission_special_instructions 'No special instructions were received'