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#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/56/4505645.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_4505645
loop_
_publ_author_name
'Ferrari, Elena S.'
'Davey, Roger J.'
'Cross, Wendy I.'
'Gillon, Amy L.'
'Towler, Christopher S.'
_publ_section_title
;
 Crystallization in Polymorphic Systems:  The Solution-Mediated
 Transformation of β to α Glycine
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              53
_journal_paper_doi               10.1021/cg025561b
_journal_volume                  3
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C2 H5 N1 O2'
_chemical_formula_structural     'C2 H5 O2 N1'
_chemical_formula_sum            'C2 H5 N O2'
_chemical_formula_weight         75.07
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-07-29T10:55:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.346(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0785(4)
_cell_length_b                   6.1923(5)
_cell_length_c                   5.3869(5)
_cell_measurement_reflns_used    717
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     155.54(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.163203
_diffrn_orient_matrix_UB_12      -0.103532
_diffrn_orient_matrix_UB_13      -0.794559E-1
_diffrn_orient_matrix_UB_21      0.139139
_diffrn_orient_matrix_UB_22      -0.121628
_diffrn_orient_matrix_UB_23      0.317674E-1
_diffrn_orient_matrix_UB_31      -0.11108E-2
_diffrn_orient_matrix_UB_32      -0.238138E-1
_diffrn_orient_matrix_UB_33      0.183189
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            932
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         4.12
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  1.396
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             80
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(2)
_refine_ls_extinction_coef       0.36(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         639
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0567P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                574
_reflns_number_total             639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg025561b_s1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4505645
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
C1 C 1.1352(4) 0.3488(3) 0.5614(4) 0.0128(5) Uani 1 1 d
C2 C 1.1129(4) 0.3609(4) 0.2689(4) 0.0144(5) Uani 1 1 d
H1 H 0.935(5) 0.295(5) 0.140(5) 0.017 Uiso 1 1 d
H2 H 1.127(5) 0.512(6) 0.219(5) 0.017 Uiso 1 1 d
N1 N 1.3532(4) 0.2480(4) 0.2360(3) 0.0140(5) Uani 1 1 d
H3 H 1.536(6) 0.290(4) 0.356(6) 0.017 Uiso 1 1 d
H4 H 1.346(5) 0.117(6) 0.262(5) 0.017 Uiso 1 1 d
H5 H 1.339(5) 0.268(5) 0.068(5) 0.017 Uiso 1 1 d
O1 O 0.9092(3) 0.3757(3) 0.5967(3) 0.0167(4) Uani 1 1 d
O2 O 1.3812(3) 0.3203(3) 0.7422(2) 0.0182(5) Uani 1 1 d
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
C1 0.0176(9) 0.0104(10) 0.0125(8) -0.0014(8) 0.0082(7) -0.0025(9)
C2 0.0157(9) 0.0172(12) 0.0110(8) 0.0000(9) 0.0061(7) 0.0018(10)
N1 0.0152(9) 0.0175(11) 0.0094(7) 0.0013(7) 0.0050(6) 0.0002(8)
O1 0.0162(7) 0.0200(9) 0.0171(7) -0.0011(7) 0.0101(6) 0.0008(7)
O2 0.0142(7) 0.0284(11) 0.0116(7) -0.0001(6) 0.0046(5) -0.0019(6)
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 0 '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'
O O 0.0106 0.006 '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
O1 C1 O2 126.40(18)
O1 C1 C2 116.89(16)
O2 C1 C2 116.66(16)
N1 C2 C1 111.81(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 O1 1.247(2)
C1 O2 1.256(2)
C1 C2 1.536(2)
C2 N1 1.477(3)
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 H3 O1 0.93(3) 1.90(3) 2.833(2) 179(3) 1_655
N1 H4 O1 0.83(4) 2.30(3) 2.975(3) 140(2) 2_746
N1 H4 O2 0.83(4) 2.31(3) 2.953(2) 135(2) 2_846
N1 H5 O2 0.89(3) 1.88(3) 2.756(2) 169(2) 1_554
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 5257127
