Interplay of dual-site metal disorder on the thermodynamic stability and electronic structures of Cu(I)-containing molybdovanadate and tungstovanadate compounds.
Mongkhonratanachai, Machima; Jana, Subhendu; Maggard, Paul A.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 17102–17111; doi:10.1039/d5dt02255j

data_7719768
_publ_section_title
;
 Interplay of dual-site metal disorder on the thermodynamic stability and
 electronic structures of Cu(I)-containing molybdovanadate and
 tungstovanadate compounds.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17102
_journal_page_last               17111
_journal_paper_doi               10.1039/d5dt02255j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Cu1.585 O11 V3.524 W0.476'
_chemical_formula_sum            'Cu1.58 O11 V3.53 W0.48'
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_space_group_crystal_system      monoclinic
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Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
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2025-04-17 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;
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_diffrn_source                   'micro-focus sealed X-ray tube'
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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^)+(0.0398P)^2^+9.9575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                620
_reflns_number_total             691
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           sj
_cod_depositor_comments
'Adding full bibliography for 7719767--7719769.cif.'
_cod_database_code               7719768
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_exptl_absorpt_special_details   multi-scan
_olex2_refinement_description
;
1. Shared sites
{V1, W1}
2. Uiso/Uaniso restraints and constraints
Uanis(V1) = Uanis(W1)
3. Others
 Sof(W1)=0.5*(1-FVAR(2))
 Sof(V1)=0.5*FVAR(2)
;
_shelx_res_checksum              49491
_olex2_submission_special_instructions 'No special instructions were received'