Regulation of the frontier molecular orbitals and photophysical properties of boron tropolonate complexes by regioselective functionalization.
Ogoshi, Hikari; Ito, Shunichiro; Tanaka, Kazuo; Chemical communications (Cambridge, England) 61 (2025) 14625–14628; doi:10.1039/d5cc04171f

data_7134915
_publ_section_title
;
 Regulation of the frontier molecular orbitals and photophysical
 properties of boron tropolonate complexes by regioselective
 functionalization.
;
_journal_issue                   76
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14625
_journal_page_last               14628
_journal_paper_doi               10.1039/d5cc04171f
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C14 H11 B F2 O3'
_chemical_formula_sum            'C14 H11 B F2 O3'
_chemical_formula_weight         276.04
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
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Olex2 1.5
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2025-02-22 deposited with the CCDC.	2025-08-18 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:
	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: 0.0000
	             XTD: 44.9526
	          2theta: -20.0476
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: 44.9526
	          2theta: -20.0476
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AFC10: Fixed Chi 2 circle
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Rigaku Saturn724+ (4x4 bin mode)
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_refine_diff_density_min         -0.147
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_refine_ls_abs_structure_details
;
 Flack x determined using 861 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(3)
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0462P)^2^] 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
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Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134913--7134916.cif.
;
_cod_database_code               7134915
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.977
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C3(H3), C13(H13), C7(H7), C12(H12), C4(H4), C9(H9)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
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_olex2_submission_special_instructions 'No special instructions were received'