Mixed-valence compounds based on heterometallic-oxo-clusters containing Sb(III,V): crystal structures and proton conduction.
Wen, Wei-Yang; Ma, Wen; Hu, Bing; Xiao, Hui-Ping; Pan, Tian-Yu; Liu, Jia-Ting; Lin, Hao-Wei; Li, Xin-Xiong; Huang, Xiao-Ying; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1156–1162; doi:10.1039/d3dt03904h

data_7714638
_publ_section_title
;
 Mixed-valence compounds based on heterometallic-oxo-clusters containing
 Sb(III,V): crystal structures and proton conduction.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1156
_journal_page_last               1162
_journal_paper_doi               10.1039/d3dt03904h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C48 H65.16 Cd0.87 Co8.4 O110.58 Sb14, 9.42(H2 O), Co H12 O6'
_chemical_formula_sum            'C48 H109.2 Cd0.87 Co11.53 O126 Sb14'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
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  Olex2 1.2
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
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2023-10-16 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
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_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
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_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'multiwire proportional'
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_diffrn_radiation_monochromator  graphite
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;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
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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^)+(0.0720P)^2^+29.0862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11409
_reflns_number_total             13109
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03904h2.cif
_cod_data_source_block           x
_cod_depositor_comments
'Adding full bibliography for 7714637--7714638.cif.'
_cod_original_formula_sum        'C48 H109.20 Cd0.87 Co11.53 O126 Sb14'
_cod_database_code               7714638
_shelx_estimated_absorpt_t_max   0.410
_shelx_estimated_absorpt_t_min   0.098
_shelx_res_checksum              28576
_shelx_shelxl_version_number     2018/3