#------------------------------------------------------------------------------
#$Date: 2020-02-05 07:55:53 +0200 (Wed, 05 Feb 2020) $
#$Revision: 247895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/65/1556579.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1556579
loop_
_publ_author_name
'Broadhurst, Edward T.'
'Xu, Hongyi'
'Clabbers, Max T. B.'
'Lightowler, Molly'
'Nudelman, Fabio'
'Zou, Xiaodong'
'Parsons, Simon'
_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/[σ²(Fo²)+(0.3883P)²] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
N1 N 0.761(4) 0.787(3) 0.758(4) 0.038(4) Uiso 1 1 d D .
H1 H 0.780745 0.744100 0.926119 0.046 Uiso 1 1 calc R U
H3 H 0.706135 0.893163 0.769362 0.046 Uiso 1 1 calc R U
H2 H 0.904223 0.856791 0.669761 0.046 Uiso 1 1 calc R U
C1 C 0.610(4) 0.602(4) 0.632(2) 0.038(4) Uiso 1 1 d D .
H5 H 0.454281 0.560896 0.691718 0.046 Uiso 1 1 calc R U
H4 H 0.635517 0.473784 0.677852 0.046 Uiso 1 1 calc R U
C2 C 0.615(3) 0.621(3) 0.374(3) 0.038(4) Uiso 1 1 d D .
O1 O 0.761(3) 0.795(3) 0.284(4) 0.038(4) Uiso 1 1 d D .
O2 O 0.483(4) 0.469(3) 0.249(4) 0.038(4) Uiso 1 1 d D .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 C1 C2 116.0(17)
O1 C2 O2 122(2)
O1 C2 C1 117.2(16)
O2 C2 C1 120.4(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C1 1.45(2)
C1 C2 1.491(19)
C2 O1 1.30(2)
C2 O2 1.28(2)
