Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data
Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas; Acta Crystallographica Section A Foundations and Advances 79 (2023) 427–439; doi:10.1107/S2053273323005053

data_2312300
_publ_section_title
;
 Optimal estimated standard uncertainties of reflection intensities for
 kinematical refinement from 3D electron diffraction data
;
_journal_coeditor_code           PL5027
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section A Foundations and Advances'
_journal_page_first              427
_journal_page_last               439
_journal_paper_doi               10.1107/S2053273323005053
_journal_volume                  79
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_sum            'Al2 H4 Na2 O12 Si3'
_chemical_formula_weight         380.2
_chemical_name_common            natrolite
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.2872(11)
_cell_length_b                   18.6660(14)
_cell_length_c                   6.6222(3)
_cell_measurement_reflns_used    5179
_cell_measurement_temperature    293
_cell_measurement_theta_max      1.15
_cell_measurement_theta_min      0.11
_cell_volume                     2260.5(2)
_computing_cell_refinement       PETS2
_computing_data_collection       'self-written scripts, OLYMPUS iTEM'
_computing_data_reduction        PETS2
_computing_molecular_graphics    'VESTA 3'
_computing_structure_refinement  Jana2020
_diffrn_ambient_temperature      293
_diffrn_detector                 'Olympus SIS Veleta'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_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_av_R_equivalents  0.1954
_diffrn_reflns_av_unetI/netI     0.1759
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5179
_diffrn_reflns_theta_full        1.15
_diffrn_reflns_theta_max         1.15
_diffrn_reflns_theta_min         0.11
_exptl_crystal_density_diffrn    2.2345
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             517.84
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       0.40(9)
_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    1.8672
_refine_ls_goodness_of_fit_ref   1.7825
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    13
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1289
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.1469
_refine_ls_shift/su_max          0.0167
_refine_ls_shift/su_mean         0.0043
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.3411
_refine_ls_wR_factor_ref         0.3660
_reflns_number_gt                1008
_reflns_number_total             1289
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            pl5027.cif
_cod_data_source_block           natrolite_model3_outliers
_cod_original_sg_symbol_Hall     'F -2xuvw;-2yuvw;2z'
_cod_database_code               2312300