Investigation of titanium(IV)-oxo complexes stabilized with α-hydroxy carboxylate ligands: structural analysis and DFT studies.
Kubiak, Barbara; Muzioł, Tadeusz; Jabłoński, Mirosław; Radtke, Aleksandra; Piszczek, Piotr; Dalton transactions (Cambridge, England : 2003) 53 (2024) 14457–14468; doi:10.1039/d4dt01710b

data_7716804
_publ_section_title
;
 Investigation of titanium(IV)-oxo complexes stabilized with
 &#x3b1;-hydroxy carboxylate ligands: structural analysis and DFT studies.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14457
_journal_page_last               14468
_journal_paper_doi               10.1039/d4dt01710b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'(Ti 4+)6, (O 2-)4, (C14 H8 O3 2-)4, (C3 H5 O2 1-)6, (C3 H7 O 1-)2'
_chemical_formula_sum            'C80 H76 O30 Ti6'
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_audit_update_record
;
2023-07-27 deposited with the CCDC.	2024-07-26 downloaded from the CCDC.
;
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1831P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2558
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                4656
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_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 7716804--7716805.cif.'
_cod_database_code               7716804
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.588
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