Role of lone-pair electron localization in temperature-induced phase transitions in mimetite
Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V.; Acta Crystallographica Section B 78 (2022) –; doi:10.1107/S2052520622006254

data_2109024
_publ_section_title
;
 Role of lone-pair electron localization in temperature-induced phase
 transitions in mimetite
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520622006254
_journal_volume                  78
_journal_year                    2022
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'CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)'
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'CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)'
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'CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)'
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_process_details   'SCALE ABSPACK'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+2.9140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tq5003sup1.cif
_cod_data_source_block           Mim353K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'Difmap' was changed
to 'difmap' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               2109024
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_shelx_res_checksum              63493
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_cod_database_fobs_code 2109024