DFT study on the redox behavior of two dioxovanadium(V) complexes with N2O donor Schiff base ligands and their use in catalytic oxidation of ortho-aminophenol
Chattopadhyay, Shouvik; Thakur, Snehasish; Banerjee, Snehasis; Das, Saurabh; New Journal of Chemistry 43 (2019) 18747–18759; doi:10.1039/C9NJ04672K

data_7058952
_publ_section_title
;
 DFT study on the redox behavior of two dioxovanadium(V) complexes with
 N2O donor Schiff base ligands and their use in catalytic oxidation of
 ortho-aminophenol
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18747
_journal_page_last               18759
_journal_paper_doi               10.1039/C9NJ04672K
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C15 H21 N2 O5 V'
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_audit_update_record
;
2019-10-24 deposited with the CCDC.    2019-10-29 downloaded from the CCDC.
;
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 SHELXL-2014/7 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+0.2849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                4439
_reflns_number_total             5993
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7058952
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              57832