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_1572229
_publ_section_title
;
 Hirshfeld atom refinement and dynamical refinement of hexagonal ice
 structure from electron diffraction data.
;
_journal_coeditor_code           VQ5006
_journal_issue                   5
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252524006808
_journal_volume                  11
_journal_year                    2024
_chemical_formula_sum            'H1.999998 O1.000002'
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_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.93
_diffrn_measured_fraction_theta_max 0.9
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
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_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
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_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_limit_h_max       9
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_diffrn_source                   'transmission electron microscope'
_exptl_absorpt_coefficient_mu    0
_exptl_absorpt_correction_type   none
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_refine_ls_extinction_coef       430(70)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick, 2015)'
_refine_ls_goodness_of_fit_gt    7.3676
_refine_ls_goodness_of_fit_ref   6.4507
_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1657
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_refine_ls_shift/su_max          0.0034
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef F
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_reflns_number_total             265
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