How to use DIALS to process chemical crystallography 3D ED rotation data from pixel array detectors.
Vypritskaia, Angelina; Zou, Xiaodong; Yang, Taimin; Waterman, David Geoffrey; Acta crystallographica. Section C, Structural chemistry 81 (2025) –; doi:10.1107/S2053229624011148

data_2312723
_publ_section_title
;
 How to use DIALS to process chemical crystallography 3D ED rotation data
 from pixel array detectors.
;
_journal_coeditor_code           YP3238
_journal_issue                   1
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624011148
_journal_volume                  81
_journal_year                    2025
_chemical_formula_sum            'Al8 H16 Na8 O48 Si12'
_chemical_formula_weight         1520.89
_chemical_name_common            natrolite
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.634(8)
_cell_length_b                   18.788(4)
_cell_length_c                   6.8361(15)
_cell_measurement_reflns_used    2469
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.179
_cell_measurement_theta_min      0.109
_cell_volume                     2393.3(13)
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'JEOL JEM-2100 TEM'
_diffrn_measurement_method       '3D ED'
_diffrn_radiation_type           electrons
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.1738
_diffrn_reflns_av_unetI/netI     0.1248
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9890
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         1.179
_diffrn_reflns_theta_min         0.109
_diffrn_source                   LaB6
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_description       powder
_exptl_crystal_F_000             517
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.246
_refine_ls_abs_structure_details
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_coef       336E1(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019/2 (Sheldrick 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2469
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.1387
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1888P)^2^+2.0409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3572
_refine_ls_wR_factor_ref         0.3791
_reflns_number_gt                1948
_reflns_number_total             2469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3238.cif
_cod_data_source_block           natrolite
_cod_database_code               2312723
_shelx_hkl_checksum              76320
_shelx_res_checksum              27061