Tracing electron density changes in langbeinite under pressure
Gajda, Roman; Zhang, Dongzhou; Parafiniuk, Jan; Dera, Przemysław; Woźniak, Krzysztof; IUCrJ 9 (2022) 146–162; doi:10.1107/S2052252521012628

data_1565830
_publ_section_title
;
 Tracing electron density changes in langbeinite under pressure
;
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              146
_journal_page_last               162
_journal_paper_doi               10.1107/S2052252521012628
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         'K2 Mg2 O12 S3'
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Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
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;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'pale grey'
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;
 Flack x determined using 1033 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(7)
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0267P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            ti5023.cif
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_cod_depositor_comments
'Adding full bibliography for 1565826--1565831.cif.'
_cod_original_cell_volume        971.62(2)
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_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'