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_2312557
_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
;
<i>L</i>-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)
;
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;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2024)
;
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
;
olex2.refine (Bourhis <i>et al.</i>, 2015)
;
_computing_structure_solution
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olex2.solve (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      81.00
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_diffrn_measured_fraction_theta_max 0.8192
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'ThermoFisher 200kV Glacios TEM with CetaD CMOS'
_diffrn_measurement_method       'continuous rotation electron diffraction'
_diffrn_radiation_monochromator  none
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -9
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;
(CrysAlis PRO; Rigaku OD, 2024)
;
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;
Hooft, R.W.W., Straver, L.H. & Spek, A.L. (2010). J. Appl. Cryst. 43,
665-668.
;
_refine_ls_abs_structure_Flack   0E1(2)
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_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'
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_reflns_threshold_expression     I>=2u(I)
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_cod_data_source_block           LAlaIAM
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               2312557