Phosphorescence properties of boron β-diketiminate complexes modulated by spiro structures.
Suwa, Keisuke; Ito, Shunichiro; Tanaka, Kazuo; Dalton transactions (Cambridge, England : 2003)  (2026) –; doi:10.1039/d6dt00417b

data_7720787
_publ_section_title
;
 Phosphorescence properties of boron &#x3b2;-diketiminate complexes
 modulated by spiro structures.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6035
_journal_page_last               6043
_journal_paper_doi               10.1039/d6dt00417b
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C39 H29 B N2'
_chemical_formula_sum            'C39 H29 B N2'
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Olex2 1.5
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2026-02-07 deposited with the CCDC.	2026-03-17 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: 45.0352
	          2theta: -20.0575
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: 45.0352
	          2theta: -20.0575
;
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AFC10: Fixed Chi 2 circle
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Rigaku Saturn724+ (4x4 bin mode)
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_exptl_crystal_colour            orange
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_exptl_crystal_description       block
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_exptl_crystal_preparation       Fiber
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_refine_diff_density_min         -0.110
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_refine_ls_abs_structure_details
;
 Flack x determined using 2016 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.2(10)
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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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 7720785--7720789.cif.
;
_cod_original_cell_volume        2942.8(15)
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;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C5(H5), C17(H17), C24(H24), C33(H33), C39(H39), C23(H23), C20(H20),
 C18(H18), C6(H6), C30(H30), C27(H27), C32(H32), C19(H19), C36(H36), C15(H15),
 C7(H7), C9(H9), C2(H2), C31(H31), C11(H11), C25(H25), C26(H26), C8(H8),
 C38(H38), C37(H37), C14(H14), C13(H13), C12(H12)
;
_shelx_res_checksum              51864
_olex2_submission_special_instructions 'No special instructions were received'