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_1572234
_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 O'
_chemical_formula_sum            'H2 O'
_chemical_formula_weight         18
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_Int_Tables_number      194
_audit_creation_date             2023-10-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
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_cell_length_b                   4.3815(13)
_cell_length_c                   7.183(4)
_cell_measurement_reflns_used    1533
_cell_measurement_temperature    81.15
_cell_measurement_theta_max      1.6880
_cell_measurement_theta_min      0.1900
_cell_volume                     119.42(8)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      81.15
_diffrn_measured_fraction_theta_full 0.8947
_diffrn_measured_fraction_theta_max 0.8953
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_radiation_type           electron
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_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.8947
_diffrn_reflns_Laue_measured_fraction_max 0.8953
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.8947
_diffrn_reflns_point_group_measured_fraction_max 0.8953
_diffrn_reflns_theta_full        0.8629
_diffrn_reflns_theta_max         1.60
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_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_description       plate
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_refine_diff_density_max         0.2497
_refine_diff_density_min         -0.6542
_refine_diff_density_rms         0.0908
_refine_ls_d_res_high            0.4506
_refine_ls_d_res_low             3.7945
_refine_ls_extinction_coef       1595078(335515)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.3472
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1234
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_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3272
_refine_ls_wR_factor_ref         0.3404
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              1
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                215
_reflns_number_total             265
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            vq5006.cif
_cod_data_source_block           Olex_iam_exti
_cod_database_code               1572234
_olex2_refinement_description
;
1. Others
 Fixed Sof: H1a(0.25) H1b(0.083333)
;
_olex2_submission_special_instructions 'No special instructions were received'