Spin Dynamics and Low Energy Vibrations: Insights from Vanadyl-Based Potential Molecular Qubits.
Atzori, Matteo; Tesi, Lorenzo; Benci, Stefano; Lunghi, Alessandro; Righini, Roberto; Taschin, Andrea; Torre, Renato; Sorace, Lorenzo; Sessoli, Roberta; Journal of the American Chemical Society 139 (2017) 4338–4341; doi:10.1021/jacs.7b01266

data_4125865
_publ_section_title
;
 Spin Dynamics and Low Energy Vibrations: Insights from Vanadyl-Based
 Potential Molecular Qubits.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4338
_journal_page_last               4341
_journal_paper_doi               10.1021/jacs.7b01266
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C10 H20 N2 O S4 V'
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 ?
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_reflns_theta_full        70.63
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_exptl_absorpt_coefficient_mu    9.929
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            blue-gray
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_refine_ls_number_reflns         2994
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.1445P)^2^+2.0488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            ja7b01266_si_002.cif
_cod_data_source_block           Atzori_Sessoli_Compound_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4125865.cif.
;
_cod_original_cell_volume        1609.12(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4125865