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_2312725
_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            'C24 H18'
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_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   7.5893(4)
_cell_length_b                   19.7154(6)
_cell_length_c                   11.2305(4)
_cell_measurement_reflns_used    4137
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.089
_cell_measurement_theta_min      0.083
_cell_volume                     1680.38(12)
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Eldico ED-1'
_diffrn_measurement_method       '3D ED'
_diffrn_radiation_type           electrons
_diffrn_radiation_wavelength     0.02851
_diffrn_reflns_av_R_equivalents  0.2125
_diffrn_reflns_av_unetI/netI     0.1524
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_full        0.980
_diffrn_reflns_theta_max         1.089
_diffrn_reflns_theta_min         0.083
_diffrn_source                   LaB6
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       powder
_exptl_crystal_F_000             279
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.129
_refine_ls_abs_structure_details
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_coef       362E1(2)
_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   0.889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4137
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.1685
_refine_ls_R_factor_gt           0.1087
_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^)+(0.1515P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2511
_refine_ls_wR_factor_ref         0.2796
_reflns_number_gt                1778
_reflns_number_total             4137
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3238.cif
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_shelx_hkl_checksum              80910
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