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_2312724
_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_moiety         'C6 H10 N3 O2 1+, Cl 1-, H2 O'
_chemical_formula_sum            'C6 H12 Cl N3 O3'
_chemical_formula_weight         209.64
_chemical_name_common            'L-Histidine monochloride monohydrate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7936(3)
_cell_length_b                   8.8294(4)
_cell_length_c                   15.1621(10)
_cell_measurement_reflns_used    3641
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.123
_cell_measurement_theta_min      0.094
_cell_volume                     909.47(8)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-ED'
_diffrn_measurement_method       '3D ED'
_diffrn_radiation_type           electrons
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.4252
_diffrn_reflns_av_unetI/netI     0.1118
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            85165
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         1.123
_diffrn_reflns_theta_min         0.094
_diffrn_source                   'JEOL JSM-2300ED'
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       powder
_exptl_crystal_F_000             155
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.190
_refine_ls_abs_structure_details
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_coef       9000(16)
_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   1.121
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3641
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.1231
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1315P)^2^+0.1548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3116
_refine_ls_wR_factor_ref         0.3221
_reflns_number_gt                2589
_reflns_number_total             3641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3238.cif
_cod_data_source_block           histidine
_cod_database_code               2312724
_shelx_hkl_checksum              35348
_shelx_res_checksum              9097