Charge Delocalization and Bulk Electronic Conductivity in the Mixed-Valence Metal-Organic Framework Fe(1,2,3-triazolate)<sub>2</sub>(BF<sub>4</sub>) <sub>x</sub>.
Park, Jesse G.; Aubrey, Michael L.; Oktawiec, Julia; Chakarawet, Khetpakorn; Darago, Lucy E.; Grandjean, Fernande; Long, Gary J.; Long, Jeffrey R.; Journal of the American Chemical Society 140 (2018) 8526–8534; doi:10.1021/jacs.8b03696

data_4132399
_publ_section_title
;
 Charge Delocalization and Bulk Electronic Conductivity in the
 Mixed-Valence Metal-Organic Framework
 Fe(1,2,3-triazolate)<sub>2</sub>(BF<sub>4</sub>) <sub>x</sub>.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8526
_journal_page_last               8534
_journal_paper_doi               10.1021/jacs.8b03696
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C48 H48 Fe12 N72'
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_computing_publication_material  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
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_computing_structure_solution    'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_diffrn_ambient_temperature      300
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' Advanced Photon Source, Argonne National Laboratory'
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_pd_proc_2theta_range_min        2
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_pd_spec_mounting
;
packed powder in quartz glass capillary
;
_pd_spec_mount_mode              transmission
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_refine_ls_extinction_method     none
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_cod_data_source_file            ja8b03696_si_003.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (5 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (6 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4616.38(14)
_cod_original_sg_symbol_H-M      Fd-3m
_cod_database_code               4132399