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_7719767
_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         'Cu Mo O6 V'
_chemical_formula_sum            'Cu Mo O6 V'
_chemical_formula_weight         306.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
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Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-06-18 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_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0220P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                331
_reflns_number_total             367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02255j2.cif
_cod_data_source_block           cuvmoo6
_cod_depositor_comments
'Adding full bibliography for 7719767--7719769.cif.'
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_shelx_shelxl_version_number     2019/3
_exptl_absorpt_special_details   multi-scan
_olex2_refinement_description
;
1. Shared sites
{Mo1, V1}
2. Uiso/Uaniso restraints and constraints
Uanis(Mo1) = Uanis(V1)
3. Others
 Fixed Sof: Mo1(0.25) V1(0.25)
;
_shelx_res_checksum              77540
_olex2_submission_special_instructions 'No special instructions were received'