#------------------------------------------------------------------------------
#$Date: 2015-06-05 03:20:15 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138058 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/28/4512893.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_4512893
loop_
_publ_author_name
'Jiang, Qi'
'Shtukenberg, Alexander G.'
'Ward, Michael D.'
'Hu, Chunhua'
_publ_section_title
;
 Non-Topotactic Phase Transformations in Single Crystals of β-Glycine
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2568
_journal_paper_doi               10.1021/acs.cgd.5b00187
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C2 H5 N O2'
_chemical_formula_weight         75.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   7.037(9)
_cell_length_b                   7.037(9)
_cell_length_c                   5.483(7)
_cell_measurement_reflns_used    1681
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      3.34
_cell_volume                     235.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3509
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_correction_T_min  0.9582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             120
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_coef       none
_refine_ls_extinction_expression none
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         390
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0344P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                371
_reflns_number_total             390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00187_si_002.cif
_cod_data_source_block           12hch23h-gamma
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4512893--4513002.cif.
;
_cod_database_code               4512893
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O -0.0994(3) 0.5549(3) 0.1332(2) 0.0322(3) Uani 1 1 d .
O2 O 0.2089(3) 0.8762(3) 0.1011(3) 0.0412(5) Uani 1 1 d .
N1 N -0.0864(3) 0.5508(3) 0.6217(3) 0.0275(4) Uani 1 1 d .
H1A H -0.0762 0.5734 0.7821 0.041 Uiso 1 1 calc R
H1B H -0.0523 0.4480 0.5858 0.041 Uiso 1 1 calc R
H1C H -0.2230 0.5066 0.5734 0.041 Uiso 1 1 calc R
C1 C 0.0589(4) 0.7254(4) 0.2199(4) 0.0282(5) Uani 1 1 d .
C2 C 0.0661(4) 0.7561(4) 0.4960(4) 0.0322(5) Uani 1 1 d .
H2A H 0.2141 0.8069 0.5539 0.039 Uiso 1 1 calc R
H2B H 0.0282 0.8676 0.5350 0.039 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0327(9) 0.0347(9) 0.0193(5) 0.0001(8) -0.0036(7) 0.0095(7)
O2 0.0367(9) 0.0428(11) 0.0254(7) 0.0069(8) 0.0021(7) 0.0059(8)
N1 0.0322(10) 0.0336(10) 0.0152(6) 0.0004(8) 0.0002(7) 0.0154(9)
C1 0.0296(11) 0.0375(12) 0.0178(7) 0.0005(9) -0.0011(8) 0.0170(10)
C2 0.0363(13) 0.0306(11) 0.0207(8) -0.0012(8) 0.0002(9) 0.0100(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 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
C2 N1 H1A 109.5
C2 N1 H1B 109.5
H1A N1 H1B 109.5
C2 N1 H1C 109.5
H1A N1 H1C 109.5
H1B N1 H1C 109.5
O2 C1 O1 126.0(2)
O2 C1 C2 116.42(19)
O1 C1 C2 117.55(19)
N1 C2 C1 111.69(19)
N1 C2 H2A 109.3
C1 C2 H2A 109.3
N1 C2 H2B 109.3
C1 C2 H2B 109.3
H2A C2 H2B 107.9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.253(3)
O2 C1 1.243(3)
N1 C2 1.471(3)
N1 H1A 0.8900
N1 H1B 0.8900
N1 H1C 0.8900
C1 C2 1.526(3)
C2 H2A 0.9700
C2 H2B 0.9700
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B O2 0.89 1.97 2.805(4) 155.1 2_665
N1 H1A O1 0.89 1.93 2.806(4) 167.5 1_556
N1 H1C O1 0.89 2.11 2.986(4) 169.8 2_565
