Polymorph evolution during crystal growth studied by 3D electron diffraction
Broadhurst, Edward T.; Xu, Hongyi; Clabbers, Max T. B.; Lightowler, Molly; Nudelman, Fabio; Zou, Xiaodong; Parsons, Simon; IUCrJ 7 (2020) 5–9; doi:10.1107/S2052252519016105

data_1556578
_publ_section_title
;
 Polymorph evolution during crystal growth studied by 3D electron
 diffraction
;
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              5
_journal_page_last               9
_journal_paper_doi               10.1107/S2052252519016105
_journal_volume                  7
_journal_year                    2020
_chemical_formula_moiety         C2H5NO2
_chemical_formula_sum            'C2 H5 N O2'
_chemical_formula_weight         75.07
_chemical_name_common            beta-glycine
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     'Dual space'
_audit_creation_method           SHELXL-2018/3
_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(2)
_cell_volume                     179.84(7)
_computing_cell_refinement       REDp
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_type           electrons
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_av_R_equivalents  0.2086
_diffrn_reflns_av_unetI/netI     0.1954
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       7
_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       -7
_diffrn_reflns_number            2516
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        0.862
_diffrn_reflns_theta_max         0.957
_diffrn_reflns_theta_min         0.137
_diffrn_source
;? 
JEOL JEM-2100 LaB6 transmission electron microscope
;
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       shard
_exptl_crystal_F_000             27
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    idealised+riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         859
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.1276
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1642P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2894
_refine_ls_wR_factor_ref         0.2964
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                745
_reflns_number_total             859
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yc5021.cif
_cod_data_source_block           beta
_cod_depositor_comments
'Adding full bibliography for 1556577--1556579.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1556578
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              25816
_shelx_hkl_checksum              3452