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_2312560
_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_formula_iupac          'C2 H5 N O2'
_chemical_formula_moiety         'C2 H5 N O2'
_chemical_formula_sum            'C2 H5 N O2'
_chemical_formula_weight         75.067
_chemical_name_systematic
;
\a-Glycine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 113.1(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.11(10)
_cell_length_b                   11.81(10)
_cell_length_c                   5.44(8)
_cell_measurement_reflns_used    1424
_cell_measurement_temperature    81.00
_cell_measurement_theta_max      1.2750
_cell_measurement_theta_min      0.1430
_cell_volume                     302(8)
_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 0.7119
_diffrn_measured_fraction_theta_max 0.7101
_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  0.1661
_diffrn_reflns_av_unetI/netI     0.1400
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3755
_diffrn_reflns_theta_full        0.8629
_diffrn_reflns_theta_max         1.28
_diffrn_reflns_theta_min         0.16
_diffrn_source                   'electron diffractometer'
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2024)
;
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       Plate
_exptl_crystal_F_000             53.492
_refine_diff_density_max         0.2902
_refine_diff_density_min         -0.3173
_refine_ls_goodness_of_fit_ref   1.1116
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1116
_refine_ls_R_factor_all          0.1917
_refine_ls_R_factor_gt           0.1471
_refine_ls_shift/su_max          0.0009
_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          0.3425
_refine_ls_wR_factor_ref         0.3792
_reflns_number_gt                777
_reflns_number_total             1274
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            eq3017.cif
_cod_data_source_block           aGlyTAAM
_cod_original_cell_volume        302(9)
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               2312560