#------------------------------------------------------------------------------
#$Date: 2020-02-05 07:55:53 +0200 (Wed, 05 Feb 2020) $
#$Revision: 247895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/65/1556578.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_1556578
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            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/[σ²(Fo²)+(0.1642P)²] where P=(Fo²+2Fc²)/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 > 2σ(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_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, y+1/2, -z'
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 -0.1483(10) 0.4346(8) 0.2359(11) 0.0101(13) Uani 1 1 d .
H1 H -0.155(3) 0.468(3) 0.032(4) 0.010(6) Uiso 1 1 calc R
H2 H -0.169(3) 0.257(3) 0.260(5) 0.020(7) Uiso 1 1 calc R
H3 H 0.059(4) 0.492(3) 0.388(4) 0.052(15) Uiso 1 1 calc R
C1 C -0.3846(12) 0.5482(9) 0.2721(13) 0.0124(14) Uani 1 1 d .
H4 H -0.594(7) 0.474(3) 0.135(4) 0.066(19) Uiso 1 1 calc R
H5 H -0.3840(12) 0.724(5) 0.213(2) 0.021(8) Uiso 1 1 calc R
C2 C -0.3642(12) 0.5367(8) 0.5596(14) 0.0099(14) Uani 1 1 d .
O1 O -0.1195(10) 0.5095(9) 0.7419(9) 0.0126(13) Uani 1 1 d .
O2 O -0.5910(9) 0.5644(8) 0.5990(11) 0.0127(12) 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'
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 112.4(5)
O2 C2 O1 124.6(6)
O2 C2 C1 117.7(6)
O1 C2 C1 117.7(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C1 1.535(6)
C1 C2 1.600(9)
C2 O2 1.320(6)
C2 O1 1.323(8)
