Vanadium(V) complexes of mandelic acid
Zechel, Filip; Schwendt, Peter; Gyepes, Róbert; Šimunek, Ján; Tatiersky, Jozef; Krivosudsky, Lukas; New Journal of Chemistry 43 (2019) 17696–17702; doi:10.1039/C9NJ02275A

data_7058581
_publ_section_title
;
 Vanadium(V) complexes of mandelic acid
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17696
_journal_page_last               17702
_journal_paper_doi               10.1039/C9NJ02275A
_journal_volume                  43
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H12 O10 V2, 2(C4 H12 N), H2 O'
_chemical_formula_sum            'C24 H38 N2 O11 V2'
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2019-04-23 deposited with the CCDC.    2019-07-05 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measurement_device_type  'Nonius KappaCCD with Bruker APEXII detector'
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;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'translucent colourless'
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;
 Refined as an inversion twin.
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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^)+(0.0678P)^2^+2.7234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1424
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_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                5989
_reflns_number_total             7004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02275a2.cif
_cod_data_source_block           fz9_ba
_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               7058581
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.660
_shelx_estimated_absorpt_t_max   0.783
_shelx_res_checksum              29694