Dynamical refinement with multipolar electron scattering factors.
Olech, Barbara; Brázda, Petr; Palatinus, Lukas; Dominiak, Paulina Maria; IUCrJ 11 (2024) –; doi:10.1107/S2052252524001763

data_1571262
_publ_section_title
;
 Dynamical refinement with multipolar electron scattering factors.
;
_journal_coeditor_code           OF5004
_journal_issue                   3
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252524001763
_journal_volume                  11
_journal_year                    2024
_chemical_formula_sum            'C5 H6 N2 O2'
_chemical_formula_weight         126.1
_chemical_name_common            1-methyluracil
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      72
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_audit_creation_method           'Jana2020 1.3.51'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.1931
_cell_length_b                   13.214
_cell_length_c                   6.213
_cell_measurement_reflns_used    2334
_cell_measurement_temperature    100
_cell_measurement_theta_max      0.90
_cell_measurement_theta_min      0.05
_cell_volume                     1083.135
_computing_cell_refinement
;
PETS2 (Palatinus, L., et al. Acta Crystallogr. B 2019)
Optical distortions in PETS2 (Brazda, P., et al IUCrJ 2022) 
;
_computing_data_reduction
;
PETS2 (Palatinus, L., et al. Acta Crystallogr. B 2019).
;
_computing_structure_refinement
;
Jana2006 (Petricek et al., 2014). Dynamical refinement (Palatinus, L. et al.
 2015).
;
_computing_structure_solution
;
Superflip (Palatinus et al., 2007).
;
_diffrn_ambient_temperature      100
_diffrn_detector
;
SIS Veleta CCD 14 bit camera
;
_diffrn_detector_area_resol_mean 2048.2048
_diffrn_measured_fraction_theta_full 0.7
_diffrn_measured_fraction_theta_max 0.69
_diffrn_measurement_device       TEM
_diffrn_measurement_device_type  'Tecnai G2 20'
_diffrn_measurement_method
;
precession assisted 3D ED
;
_diffrn_measurement_specimen_support
;
Cu grid with carbon foil
;
_diffrn_radiation_probe          electron
_diffrn_radiation_source         LaB6
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            21381
_diffrn_reflns_reduction_process 'data integration with PETS2'
_diffrn_reflns_theta_full        0.64
_diffrn_reflns_theta_max         1.29
_diffrn_reflns_theta_min         0.08
_diffrn_source                   'electron microscope'
_diffrn_source_voltage           200
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.5468
_exptl_crystal_description
;
platelet
;
_exptl_crystal_F_000             192.856
_exptl_crystal_size_max          0.005
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.0002
_refine_diff_density_max         0.09
_refine_diff_density_min         -0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    0.0000
_refine_ls_goodness_of_fit_ref   2.8854
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    0
_refine_ls_number_parameters     166
_refine_ls_number_reflns         11582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          0.0580
_refine_ls_shift/su_mean         0.0058
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo)+(0.01P)^2^+0.0000P] where P=Fo'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                5409
_reflns_number_total             11582
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            of5004.cif
_cod_data_source_block           IAM
_cod_original_sg_symbol_Hall     '-I -2xab;-2yab;-2z'
_cod_database_code               1571262