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_1572235
_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'
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-09-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   4.3815(13)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      81.15
_diffrn_measured_fraction_theta_full 0.7193
_diffrn_measured_fraction_theta_max 0.8615
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.7193
_diffrn_reflns_Laue_measured_fraction_max 0.8615
_diffrn_reflns_limit_h_max       9
_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
_diffrn_reflns_number            2005
_diffrn_reflns_point_group_measured_fraction_full 0.7193
_diffrn_reflns_point_group_measured_fraction_max 0.8615
_diffrn_reflns_theta_full        0.8629
_diffrn_reflns_theta_max         1.60
_diffrn_reflns_theta_min         0.38
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_description       plate
_exptl_crystal_F_000             12.160
_refine_diff_density_max         0.0819
_refine_diff_density_min         -0.1478
_refine_diff_density_rms         0.0264
_refine_ls_d_res_high            0.4506
_refine_ls_d_res_low             1.8972
_refine_ls_goodness_of_fit_ref   1.0107
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     13
_refine_ls_number_reflns         255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0107
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.1031
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1584P)^2^+0.0023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2729
_refine_ls_wR_factor_ref         0.2876
_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                205
_reflns_number_total             255
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            vq5006.cif
_cod_data_source_block           Olex_iam_omit
_cod_database_code               1572235
_olex2_refinement_description
;
1. Others
 Fixed Sof: H1(0.25) H2(0.08333)
;
_olex2_submission_special_instructions 'No special instructions were received'