A simple cryotransfer method for 3D electron diffraction measurements of highly sensitive samples
Gurung, Kshitij; Uran, Erik; Motaln, Klemen; Brázda, Petr; Radan, Kristian; Lozinšek, Matic; Palatinus, Lukáš; Journal of Applied Crystallography 58 (2025) 1079–1084; doi:10.1107/S1600576725002456

data_2300768
_publ_section_title
;
 A simple cryotransfer method for 3D electron diffraction measurements of
 highly sensitive samples
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1079
_journal_page_last               1084
_journal_paper_doi               10.1107/S1600576725002456
_journal_volume                  58
_journal_year                    2025
_chemical_formula_moiety         'F4 Xe, F2 Xe'
_chemical_formula_sum            'F6 Xe2'
_chemical_formula_weight         376.4
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.951(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5273(8)
_cell_length_b                   7.2727(6)
_cell_length_c                   6.3644(10)
_cell_measurement_reflns_used    10138
_cell_measurement_temperature    100
_cell_measurement_theta_max      1.007
_cell_measurement_theta_min      0.036
_cell_volume                     301.72(7)
_computing_cell_refinement       PETS2
_computing_data_collection
;
RATS - an in-house software for data collection
;
_computing_data_reduction        PETS2
_computing_structure_refinement  Jana2020
_computing_structure_solution    Superflip
_diffrn_ambient_temperature      100
_diffrn_detector                 'ASI Cheetah'
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device       'TEM FEI Tecnai G2 20'
_diffrn_measurement_method       'continuous rotation 3D ED'
_diffrn_measurement_specimen_support 'holey carbon grid'
_diffrn_radiation_probe          electron
_diffrn_radiation_source         'Lab6 cathode'
_diffrn_radiation_type           'electrons 200 keV'
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10614
_diffrn_reflns_reduction_process
;
data collection geometry: continuous rotation
dstarmax:  1.400
RC width:  0.00173
mosaicity:  0.083, 0.164
tilt axis position:    0.492
reflection size:    8.000
Virtual frame settings: number of merged frames:  7
                        step between frames:      4
                        intensity integration: integrate intensity on all frames
;
_diffrn_reflns_theta_full        0.871
_diffrn_reflns_theta_max         1.007
_diffrn_reflns_theta_min         0.036
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    4.1436
_exptl_crystal_description       'pseudo-cuboid in shape'
_exptl_crystal_F_000             64.788
_exptl_crystal_size_max          0.01000
_exptl_crystal_size_mid          0.00400
_exptl_crystal_size_min          0.00080
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.23
_refine_ls_goodness_of_fit_ref   1.40
_refine_ls_number_constraints    0
_refine_ls_number_parameters     132
_refine_ls_number_reflns         4515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1943
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo)+(0.01P)^2^+0.0000P] where P=(Fo+2Fc)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                1382
_reflns_number_total             4515
_reflns_threshold_expression     I>3\s(I)
_publcif_datablock.id            {4194476b-f50d-4c38-80be-ed4cc8cba4b6}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            nb5398.cif
_cod_data_source_block           I_2
_cod_depositor_comments
'Adding full bibliography for 2300766--2300768.cif.'
_cod_database_code               2300768
_diffrn_reflns_av_suneti_over_neti 0.0568
_publcif_funding_html
;
;