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_7719769
_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         'Cu1.507 Mo0.434 O11 V3.566'
_chemical_formula_sum            'Cu1.5 Mo0.44 O11 V3.57'
_chemical_formula_weight         494.96
_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 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-04-17 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   7.3249(4)
_cell_measurement_reflns_used    1714
_cell_measurement_temperature    300
_cell_measurement_theta_max      30.9450
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_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.890
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_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
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_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.890
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_diffrn_reflns_theta_max         30.855
_diffrn_reflns_theta_min         2.751
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.171
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
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_exptl_transmission_factor_min   0.69104
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_refine_diff_density_min         -1.825
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+7.0779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                603
_reflns_number_total             637
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02255j2.cif
_cod_data_source_block           cuvmo_cu_disorder
_cod_depositor_comments
'Adding full bibliography for 7719767--7719769.cif.'
_cod_original_formula_sum        'Cu1.50 Mo0.44 O11 V3.57'
_cod_database_code               7719769
_shelx_shelxl_version_number     2019/3
_exptl_absorpt_special_details   multi-scan
_olex2_refinement_description
;
1. Shared sites
{V1, Mo1}
2. Uiso/Uaniso restraints and constraints
Uanis(V1) = Uanis(Mo1)
3. Others
 Sof(Mo1)=0.5*(1-FVAR(2))
 Sof(V1)=0.5*FVAR(2)
;
_shelx_res_checksum              66254
_olex2_submission_special_instructions 'No special instructions were received'