#------------------------------------------------------------------------------
#$Date: 2017-10-13 07:28:26 +0200 (vie 13 de oct de 2017) $
#$Revision: 201972 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/33/2103312.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2103312
loop_
_publ_author_name
'Langan, Paul'
'Mason, Sax A.'
'Myles, Dean'
'Schoenborn, Benno P.'
_publ_section_title
;
 Structural characterization of crystals of α-glycine during anomalous
 electrical behaviour
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              728
_journal_page_last               733
_journal_paper_doi               10.1107/S0108768102004263
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C2 H5 N O2'
_chemical_formula_weight         75.06
_chemical_name_common            glycine
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 111.827(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.1074(3)
_cell_length_b                   12.0775(9)
_cell_length_c                   5.4596(4)
_cell_measurement_reflns_used    399
_cell_measurement_temperature    427(2)
_cell_measurement_theta_max      46.23
_cell_measurement_theta_min      3.99
_cell_volume                     312.63(4)
_computing_cell_refinement       'ILL RAFD9'
_computing_data_collection       'ILL MAD'
_computing_data_reduction        'ILL RETREAT'
_computing_molecular_graphics    PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      427(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.198
_diffrn_measurement_device_type  d9
_diffrn_measurement_method       'equatorial geometry'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ILL reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.83970
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            399
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         46.23
_diffrn_reflns_theta_min         3.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.7060
_exptl_absorpt_correction_T_min  0.5936
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
  P. Coppens: The evaluation of absorption and extinction in
  single crystal structure analysis in crystallographic computing,
  ed F.R.Ahmed, Munsgaad, 1970.
;
_exptl_crystal_colour            none
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             62
_exptl_crystal_size_max          6
_exptl_crystal_size_mid          1.8
_exptl_crystal_size_min          1.7
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.353
_refine_ls_extinction_coef       0.26(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.333
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.333
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0434P)²+0.2935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                312
_reflns_number_total             331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            an0604.cif
_cod_data_source_block           427K
_cod_database_code               2103312
loop_
_symmetry_equiv_pos_as_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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_type_symbol
O1 0.3093(5) 0.09491(19) 0.2345(5) 0.0292(8) Uani d 1 O
O2 -0.1400(5) 0.1416(2) 0.1074(5) 0.0363(8) Uani d 1 O
N3 0.3075(4) 0.09064(19) -0.2581(4) 0.0259(7) Uani d 1 N
C4 0.0819(4) 0.12463(14) 0.0657(4) 0.0171(7) Uani d 1 C
C5 0.0694(5) 0.14393(17) -0.2138(4) 0.0202(7) Uani d 1 C
H6 0.2952(10) 0.1021(4) -0.4558(9) 0.0407(12) Uani d 1 H
H7 0.4978(13) 0.1199(4) -0.1342(12) 0.0482(12) Uani d 1 H
H8 0.3064(11) 0.0095(6) -0.2283(9) 0.0496(13) Uani d 1 H
H9 0.0791(11) 0.2327(4) -0.2442(9) 0.0539(14) Uani d 1 H
H10 -0.1257(13) 0.1144(5) -0.3542(11) 0.0570(14) Uani d 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0217(18) 0.0517(15) 0.0169(13) 0.0077(11) 0.0105(14) 0.0049(10)
O2 0.0201(16) 0.0670(18) 0.0304(17) 0.0048(12) 0.0194(14) -0.0040(11)
N3 0.0184(14) 0.0489(15) 0.0133(11) 0.0083(9) 0.0093(10) 0.0012(8)
C4 0.0120(13) 0.0269(11) 0.0157(11) -0.0007(8) 0.0090(11) -0.0013(8)
C5 0.0131(15) 0.0322(15) 0.0172(14) 0.0065(9) 0.0080(13) 0.0054(8)
H6 0.040(3) 0.066(3) 0.026(3) 0.006(2) 0.023(2) 0.007(2)
H7 0.021(3) 0.085(3) 0.039(3) 0.003(3) 0.012(3) 0.001(2)
H8 0.062(3) 0.056(3) 0.034(3) 0.025(3) 0.021(2) 0.002(2)
H9 0.076(4) 0.042(3) 0.060(3) 0.020(2) 0.044(3) 0.019(2)
H10 0.023(3) 0.109(4) 0.035(3) -0.004(3) 0.006(3) -0.006(2)
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
C5 N3 H6 111.6(3)
C5 N3 H7 112.4(3)
C5 N3 H8 110.4(3)
O1 C4 O2 125.0(2)
O1 C4 C5 117.97(18)
O2 C4 C5 116.98(19)
N3 C5 C4 111.62(18)
N3 C5 H9 108.6(3)
C4 C5 H9 108.5(3)
N3 C5 H10 110.1(3)
C4 C5 H10 110.4(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C4 1.237(3)
O2 C4 1.253(3)
N3 C5 1.473(3)
N3 H6 1.067(6)
N3 H7 1.019(8)
N3 H8 0.993(8)
C4 C5 1.521(3)
C5 H9 1.089(6)
C5 H10 1.068(8)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N3 H6 O1 1_554 1.067(6) 1.721(5) 2.774(2) 168.3(4)
N3 H6 O2 1_554 1.067(6) 2.630(5) 3.423(3) 130.8(3)
N3 H7 O2 1_655 1.019(8) 1.848(7) 2.852(3) 167.8(5)
N3 H8 O2 3 0.993(8) 2.215(7) 3.130(3) 152.5(4)
N3 H8 O1 3_655 0.993(8) 2.344(5) 2.947(3) 118.2(4)
N3 H8 O1 3_655 0.993(8) 2.344(5) 2.947(3) 118.2(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 730
