#------------------------------------------------------------------------------
#$Date: 2020-02-05 07:55:53 +0200 (Wed, 05 Feb 2020) $
#$Revision: 247895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/65/1556577.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_1556577
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         'C2 H5 N O2'
_chemical_formula_sum            'C2 H5 N O2'
_chemical_formula_weight         75.07
_chemical_name_common            alpha-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_hydrogens   difmap
_atom_sites_solution_primary     'dual space'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 111.14(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2230(10)
_cell_length_b                   12.435(3)
_cell_length_c                   5.5630(11)
_cell_measurement_temperature    103(2)
_cell_volume                     336.99(14)
_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 0.849
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_device_type
;
JEOL JEM-2100 LaB6 transmission electron microscope
;
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_type           electrons
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_av_R_equivalents  0.3183
_diffrn_reflns_av_unetI/netI     0.2095
_diffrn_reflns_Laue_measured_fraction_full 0.849
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5389
_diffrn_reflns_point_group_measured_fraction_full 0.849
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        0.862
_diffrn_reflns_theta_max         1.022
_diffrn_reflns_theta_min         0.116
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       lath
_exptl_crystal_F_000             53
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    idealised+riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         850
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.2468
_refine_ls_R_factor_gt           0.2188
_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/[σ²(Fo²)+(0.3805P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4858
_refine_ls_wR_factor_ref         0.5176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                561
_reflns_number_total             850
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yc5021.cif
_cod_data_source_block           alpha
_cod_depositor_comments
'Adding full bibliography for 1556577--1556579.cif.'
_cod_original_cell_volume        336.99(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1556577
_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
N1 N 0.7972(8) 0.4117(4) 0.2407(7) 0.0189(14) Uani 1 1 d .
H1 H 0.783(2) 0.3985(13) 0.044(3) 0.026(4) Uiso 1 1 calc R
H2 H 0.991(3) 0.3808(12) 0.371(3) 0.026(4) Uiso 1 1 calc R
H3 H 0.785(2) 0.4970(16) 0.273(4) 0.026(4) Uiso 1 1 calc R
C1 C 0.5643(10) 0.3544(5) 0.2867(8) 0.0179(15) Uani 1 1 d .
H4 H 0.5802(12) 0.263(4) 0.2559(15) 0.082(12) Uiso 1 1 calc R
H5 H 0.358(8) 0.3842(12) 0.140(6) 0.082(12) Uiso 1 1 calc R
C2 C 0.5715(10) 0.3752(5) 0.5667(7) 0.0161(14) Uani 1 1 d .
O1 O 0.8055(7) 0.4057(4) 0.7369(6) 0.0183(13) Uani 1 1 d .
O2 O 0.3487(9) 0.3603(5) 0.6068(7) 0.0240(14) Uani 1 1 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'
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'
H H 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 111.1(4)
O2 C2 O1 126.2(4)
O2 C2 C1 117.0(4)
O1 C2 C1 116.8(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C1 1.509(6)
C1 C2 1.566(6)
C2 O2 1.275(6)
C2 O1 1.304(6)
