Hydrogen disorder in kaatialaite Fe[AsO~2~(OH)~2~]5H~2~O from Jáchymov, Czech Republic: determination from low-temperature 3D electron diffraction
Steciuk, Gwladys; Majzlan, Juraj; Plášil, Jakub; IUCrJ 8 (2021) 116–123; doi:10.1107/S2052252520015626

data_1559807
_publ_section_title
;
 Hydrogen disorder in kaatialaite Fe[AsO~2~(OH)~2~]5H~2~O from J\'achymov,
 Czech Republic: determination from low-temperature 3D electron
 diffraction
;
_journal_coeditor_code           CT5014SUP1
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              116
_journal_page_last               123
_journal_paper_doi               10.1107/S2052252520015626
_journal_volume                  8
_journal_year                    2021
_chemical_formula_sum            'As3 Fe H16 O17'
_chemical_formula_weight         568.7
_chemical_name_common            Kaatialaite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.728
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4357
_cell_length_b                   20.01
_cell_length_c                   4.7994
_cell_measurement_temperature    100
_cell_volume                     1481.709
_computing_cell_refinement       PETS2.0
_computing_data_collection       'in-house software'
_computing_data_reduction        PETS2.0
_computing_molecular_graphics    'VESTA 3'
_computing_structure_refinement  Jana2006
_computing_structure_solution    superflip
_diffrn_ambient_temperature      100
_diffrn_detector                 'SIS Veleta'
_diffrn_measured_fraction_theta_full 0.58
_diffrn_measured_fraction_theta_max 0.58
_diffrn_measurement_device_type  'Transmission Electron Microscope'
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_unetI/netI     0.4947
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            48759
_diffrn_reflns_theta_full        0.98
_diffrn_reflns_theta_max         0.98
_diffrn_reflns_theta_min         0.06
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_density_diffrn    2.5495
_exptl_crystal_description       'four needle shaped crystals'
_exptl_crystal_F_000             1108
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    0.00
_refine_ls_goodness_of_fit_ref   1.27
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    22
_refine_ls_number_parameters     509
_refine_ls_number_reflns         11615
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.4453
_refine_ls_R_factor_gt           0.1082
_refine_ls_shift/su_max          0.0372
_refine_ls_shift/su_mean         0.0022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                1796
_reflns_number_total             11615
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ct5014.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1559807.cif.'
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'As3 Fe1 H16 O17'
_cod_database_code               1559807