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_1556579
_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            gamma-glycine
_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_Hall           'P 31'
_space_group_name_H-M_alt        'P 31'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.3950(10)
_cell_length_b                   7.3950(10)
_cell_length_c                   5.7500(12)
_cell_measurement_temperature    103(2)
_cell_volume                     272.32(8)
_computing_cell_refinement       REDp
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.677
_diffrn_measured_fraction_theta_max 0.663
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_type           electrons
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_av_R_equivalents  0.2475
_diffrn_reflns_av_unetI/netI     0.3990
_diffrn_reflns_Laue_measured_fraction_full 0.677
_diffrn_reflns_Laue_measured_fraction_max 0.663
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            769
_diffrn_reflns_point_group_measured_fraction_full 0.610
_diffrn_reflns_point_group_measured_fraction_max 0.560
_diffrn_reflns_theta_full        0.862
_diffrn_reflns_theta_max         1.026
_diffrn_reflns_theta_min         0.112
_diffrn_source
;
JEOL JEM-2100 LaB6 transmission electron microscope
;
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             40
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.068
_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   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         625
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.4088
_refine_ls_R_factor_gt           0.3064
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.3883P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6299
_refine_ls_wR_factor_ref         0.7029
_reflns_Friedel_coverage         0.689
_reflns_Friedel_fraction_full    0.544
_reflns_Friedel_fraction_max     0.457
_reflns_number_gt                160
_reflns_number_total             625
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yc5021.cif
_cod_data_source_block           gamma
_cod_depositor_comments
'Adding full bibliography for 1556577--1556579.cif.'
_cod_original_cell_volume        272.32(9)
_cod_database_code               1556579
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              56261
_shelx_hkl_checksum              61805