Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data.
Chodkiewicz, Michał Leszek; Olech, Barbara; Jha, Kunal Kumar; Dominiak, Paulina Maria; Woźniak, Krzysztof; IUCrJ 11 (2024) –; doi:10.1107/S2052252524006808

data_1572230
_publ_section_title
;
 Hirshfeld atom refinement and dynamical refinement of hexagonal ice
 structure from electron diffraction data.
;
_journal_issue                   5
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252524006808
_journal_volume                  11
_journal_year                    2024
_chemical_formula_moiety         'H2 O1'
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_space_group_name_Hall           '-P 6c 2c'
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_audit_creation_date             2023-10-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
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_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
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_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1710P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            vq5006.cif
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_olex2_refinement_description
;
1. Others
 Fixed Sof: H1(0.25) H2(0.08333)
;
_olex2_submission_special_instructions 'No special instructions were received'