TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules.
Kumar, Anil; Jha, Kunal Kumar; Olech, Barbara; Goral, Tomasz; Malinska, Maura; Woźniak, Krzysztof; Dominiak, Paulina Maria; Acta crystallographica. Section C, Structural chemistry 80 (2024) 264–277; doi:10.1107/S2053229624005357

data_2312558
_publ_section_title
;
 TAAM refinement on high-resolution experimental and simulated 3D
 ED/MicroED data for organic molecules.
;
_journal_coeditor_code           EQ3017
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              264
_journal_page_last               277
_journal_paper_doi               10.1107/S2053229624005357
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C3 H7 N O2'
_chemical_formula_moiety         'C3 H7 N O2'
_chemical_formula_sum            'C3 H7 N O2'
_chemical_formula_weight         89.094
_chemical_name_systematic
;
L-Alanine
;
_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_primary     iterative
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   5.89(7)
_cell_length_b                   5.99(11)
_cell_length_c                   12.22(8)
_cell_measurement_reflns_used    1519
_cell_measurement_temperature    81.00
_cell_measurement_theta_max      1.2760
_cell_measurement_theta_min      0.1700
_cell_volume                     431(10)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
olex2.refine (Bourhis <i>et al.</i>, 2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      81.00
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.7805
_diffrn_measured_fraction_theta_max 0.8192
_diffrn_measurement_device
'ThermoFisher 200kV Glacios TEM with CetaD CMOS'
_diffrn_measurement_method       'continuous rotation electron diffraction'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02510
_diffrn_reflns_av_R_equivalents  0.1659
_diffrn_reflns_av_unetI/netI     0.1288
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5996
_diffrn_reflns_theta_full        0.8629
_diffrn_reflns_theta_max         1.28
_diffrn_reflns_theta_min         0.17
_diffrn_source                   'electron diffractometer'
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2024)
;
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       Niddle
_exptl_crystal_F_000             67.016
_refine_diff_density_max         0.1963
_refine_diff_density_min         -0.1753
_refine_ls_abs_structure_details
;
Hooft, R.W.W., Straver, L.H. & Spek, A.L. (2010). J. Appl. Cryst. 43,
665-668.
;
_refine_ls_abs_structure_Flack   0E1(2)
_refine_ls_goodness_of_fit_ref   1.1725
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     83
_refine_ls_number_reflns         2145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1725
_refine_ls_R_factor_all          0.1844
_refine_ls_R_factor_gt           0.1313
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3658
_refine_ls_wR_factor_ref         0.4138
_reflns_number_gt                1178
_reflns_number_total             2145
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            eq3017.cif
_cod_data_source_block           LAlaTAAM
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               2312558