Refinements on electron diffraction data of β-glycine in MoPro: a quest for an improved structure model
Jha, Kunal Kumar; Gruza, Barbara; Chodkiewicz, Michał Leszek; Jelsch, Christian; Dominiak, Paulina Maria; Journal of Applied Crystallography 54 (2021) 1234–1243; doi:10.1107/S160057672100580X

data_2300686
_publ_section_title
;
 Refinements on electron diffraction data of \b-glycine in MoPro: a quest
 for an improved structure model
;
_journal_coeditor_code           TE5073SUP1
_journal_issue                   4
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1234
_journal_page_last               1243
_journal_paper_doi               10.1107/S160057672100580X
_journal_volume                  54
_journal_year                    2021
_chemical_formula_moiety         'C2 H5 N O2'
_chemical_formula_sum            'C2 H5 N O2'
_chemical_formula_weight         75.064
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro v20.06             '
_cell_angle_alpha                90.
_cell_angle_beta                 112.86(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.3110(11)
_cell_length_b                   6.4540(13)
_cell_length_c                   5.6940(11)
_cell_measurement_temperature    103.15
_cell_volume                     179.84(7)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      103.15
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'transmission electron microscope'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_source
'JEOL JEM-2100 LaB6 transmission electron microscope'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_sigmaI/netI    0.22719
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            859
_diffrn_reflns_theta_full        0.88
_diffrn_reflns_theta_max         0.96
_diffrn_reflns_theta_min         0.14
_exptl_absorpt_coefficient_mu    0.119
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             27.67
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.37
_refine_diff_density_rms         0.08
_refine_ls_abs_structure_details 'Rogers (1981),   393 Friedel pairs'
_refine_ls_abs_structure_Rogers  1.
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.392
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         859
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      58.286
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.1332
_refine_ls_shift/su_max          -0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.2668
_refine_ls_wR_factor_ref         0.2727
_reflns_number_gt                736
_reflns_number_total             859
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            te5073sup1.cif
_cod_data_source_block           IAM_IT_MoPro
_cod_database_code               2300686