#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/49/4504970.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_4504970
loop_
_publ_author_name
'Dawson, Alice'
'Allan, David R.'
'Belmonte, Scott A.'
'Clark, Stewart J.'
'David, William I. F.'
'McGregor, Pamela A.'
'Parsons, Simon'
'Pulham, Colin R.'
'Sawyer, Lindsay'
_publ_section_title
;
 Effect of High Pressure on the Crystal Structures of Polymorphs of
 Glycine
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1415
_journal_paper_doi               10.1021/cg049716m
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         'C2 H5 N1 O2'
_chemical_formula_sum            'C2 H5 N O2'
_chemical_formula_weight         75.07
_chemical_name_systematic        'alpha glycine'
_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     'From GLYCIN29'
_audit_creation_date             04-06-04
_audit_creation_method           CRYSTALS_ver_12.24
_cell_angle_alpha                90
_cell_angle_beta                 116.888(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8690(7)
_cell_length_b                   11.139(3)
_cell_length_c                   5.3777(10)
_cell_measurement_reflns_used    395
_cell_measurement_temperature    293
_cell_measurement_theta_max      24
_cell_measurement_theta_min      4
_cell_volume                     260.13(10)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_diffrn_ambient_pressure         62
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.410
_diffrn_measured_fraction_theta_max 0.324
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68430
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            574
_diffrn_reflns_theta_full        18.196
_diffrn_reflns_theta_max         24.261
_diffrn_reflns_theta_min         4.454
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   'Empirical and multi-scan '
_exptl_absorpt_process_details
'SHADE (Parsons, 2004) & SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_description       block
_exptl_crystal_F_000             160
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         149
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.000026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 p=P(6)*max(Fo²,0) + (1-P(6))Fc² 
 Method = SHELXL 97 (Sheldrick, 1997) 
 W = 1. / [Sigma²(F*)+(P(1)p)²+P(2)p+P(4)+P(5)Sin(theta) ] 
 P(i) are: 
 0.972E-01 1.44 0.00 0.00 0.00 0.333 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1897
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1897
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_gt                116
_reflns_number_total             112
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.38
_oxford_diffrn_Wilson_scale      2.91
_oxford_refine_ls_scale          0.657(14)
_oxford_structure_analysis_title 'alpha glycine at 6.2 GPa in P2(1)/n'
_cod_data_source_file            cg049716msi20050403_032703.cif
_cod_data_source_block           algly62
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        260.14(10)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C2 H5 N1 O2'
_cod_database_code               4504970
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
O1 O 1.1668(9) 0.8412(11) -0.1012(9) 0.0133(15) 1.0000 Uiso D
O2 O 0.6996(9) 0.9159(11) -0.2280(8) 0.0124(15) 1.0000 Uiso D
C1 C 0.9460(12) 0.8703(13) -0.0541(10) 0.0128(19) 1.0000 Uiso D
C2 C 0.9827(12) 0.8495(11) 0.2392(11) 0.0098(18) 1.0000 Uiso D
N1 N 0.7395(11) 0.9104(13) 0.2799(10) 0.0112(16) 1.0000 Uiso D
H1 H 0.9740 0.7640 0.2689 0.0147 1.0000 Uiso .
H2 H 1.1813 0.8806 0.3732 0.0147 1.0000 Uiso .
H3 H 0.7654 0.8965 0.4526 0.0167 1.0000 Uiso .
H4 H 0.5565 0.8816 0.1582 0.0167 1.0000 Uiso .
H5 H 0.7467 0.9886 0.2539 0.0167 1.0000 Uiso .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0030 0.0010 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0060 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0100 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 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
O1 C1 O2 125.1(3) yes
O1 C1 C2 117.4(3) yes
O2 C1 C2 117.4(3) yes
C1 C2 N1 111.1(4) yes
C1 C2 H1 109.055 no
N1 C2 H1 109.417 no
C1 C2 H2 108.957 no
N1 C2 H2 108.932 no
H1 C2 H2 109.328 no
C2 N1 H3 109.381 no
C2 N1 H4 109.231 no
H3 N1 H4 108.943 no
C2 N1 H5 109.882 no
H3 N1 H5 109.748 no
H4 N1 H5 109.636 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.253(6) yes
O2 C1 1.248(6) yes
C1 C2 1.523(6) yes
C2 N1 1.465(7) yes
C2 H1 0.970 no
C2 H2 0.972 no
N1 H3 0.892 no
N1 H4 0.894 no
N1 H5 0.885 no
