data_2201044
_publ_section_title
;
 β-Glycine
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o634
_journal_page_last               o636
_journal_paper_doi               10.1107/S160053680200836X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C2 H5 N O2'
_chemical_formula_moiety         'C2 H5 N O2'
_chemical_formula_sum            'C2 H5 N O2'
_chemical_formula_weight         75.07
_chemical_name_common            glycine
_chemical_name_systematic        'aminoacetic acid'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'STADI4, X-RED; SHELXL-97'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.19(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.0935(11)
_cell_length_b                   6.274(2)
_cell_length_c                   5.3847(12)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      15.1
_cell_volume                     158.17(7)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1998)'
_computing_molecular_graphics
'X-STEP (Stoe & Cie, 1998) and Pcw (Kraus & Nolze, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device
;
Stoe STADI4 four-circle
;
_diffrn_measurement_method
; Scan width (ω) = 1.42° - 1.87°, scan ratio 2\q:\w = 1.00
  I(Net) and sigma(I) calculated according to Blessing (1987)
;
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6548
_diffrn_reflns_theta_full        37.52
_diffrn_reflns_theta_max         37.52
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        4.3
_diffrn_standards_interval_time  180
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.14
_exptl_absorpt_correction_T_max  0.9976
_exptl_absorpt_correction_T_min  0.9094
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(X-RED; Stoe, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             80
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.183
_refine_ls_extinction_coef       0.58(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         894
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0252
_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)+(0.0501P)²+0.0031P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                823
_reflns_number_total             894
_reflns_threshold_expression     I>2σ(I)
_[local]_cod_data_source_file    bt6144.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_original_cell_volume        158.18(8)
_cod_database_code               2201044
_cod_database_fobs_code          2201044
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 -0.09265(13) 0.40990(13) 0.59741(13) 0.02586(16) Uani d . 1 . . O
N1 0.35024(16) 0.28161(13) 0.23730(13) 0.02090(14) Uani d . 1 . . N
H3 0.349(4) 0.301(3) 0.071(3) 0.029(4) Uiso d . 1 . . H
H4 0.520(4) 0.324(3) 0.353(4) 0.029(4) Uiso d . 1 . . H
H5 0.340(4) 0.142(4) 0.266(3) 0.034(4) Uiso d . 1 . . H
C1 0.13352(15) 0.38405(13) 0.56103(15) 0.01851(13) Uani d . 1 . . C
O2 0.37739(15) 0.35815(17) 0.74274(12) 0.0298(2) Uani d . 1 . . O
C2 0.11150(17) 0.39417(16) 0.26993(14) 0.02195(15) Uani d . 1 . . C
H1 0.123(4) 0.538(4) 0.222(4) 0.035(5) Uiso d . 1 . . H
H2 -0.063(4) 0.332(3) 0.143(4) 0.029(4) Uiso 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 0.0234(3) 0.0326(4) 0.0268(3) 0.0000(2) 0.0154(2) -0.0038(2)
N1 0.0218(3) 0.0272(3) 0.0151(2) 0.0026(2) 0.0087(2) 0.0000(2)
C1 0.0204(3) 0.0210(3) 0.0163(2) -0.0023(3) 0.0096(2) -0.0014(2)
O2 0.0208(2) 0.0532(5) 0.0156(2) -0.0029(3) 0.00725(19) 0.0007(3)
C2 0.0232(3) 0.0286(4) 0.0151(3) 0.0055(3) 0.0087(2) 0.0023(3)
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 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
C2 N1 H3 111.6(12) ?
C2 N1 H4 113.3(12) ?
H3 N1 H4 106.5(16) ?
C2 N1 H5 110.1(11) ?
H3 N1 H5 109.1(17) ?
H4 N1 H5 106.1(17) ?
O1 C1 O2 125.78(8) yes
O1 C1 C2 117.03(7) yes
O2 C1 C2 117.15(7) yes
N1 C2 C1 111.79(6) yes
N1 C2 H1 106.4(10) ?
C1 C2 H1 109.3(11) ?
N1 C2 H2 107.2(11) ?
C1 C2 H2 112.6(11) ?
H1 C2 H2 109.4(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.2528(9) yes
N1 C2 . 1.4753(11) yes
N1 H3 . 0.899(16) ?
N1 H4 . 0.88(2) ?
N1 H5 . 0.89(3) ?
C1 O2 . 1.2529(11) yes
C1 C2 . 1.5281(11) yes
C2 H1 . 0.95(3) ?
C2 H2 . 0.964(18) ?
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
N1 H4 O1 1_655 0.88(2) 1.97(2) 2.8509(13) 176.6(17)
N1 H3 O2 1_554 0.899(16) 1.866(16) 2.7626(11) 174.4(17)
N1 H5 O2 2_646 0.89(3) 2.30(2) 2.9795(15) 132.6(14)
N1 H5 O1 2_546 0.89(3) 2.23(2) 2.9785(13) 140.7(16)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 N1 -157.41(8) yes
O2 C1 C2 N1 25.03(12) yes
