#------------------------------------------------------------------------------
#$Date: 2019-12-25 21:06:56 +0200 (Wed, 25 Dec 2019) $
#$Revision: 245734 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/12/2311258.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_2311258
loop_
_publ_author_name
'Parsons, Simon'
'Flack, Howard D.'
'Wagner, Trixie'
_publ_section_title
;
 Use of intensity quotients and differences in absolute structure
 refinement.
;
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              249
_journal_page_last               259
_journal_paper_doi               10.1107/S2052519213010014
_journal_volume                  69
_journal_year                    2013
_chemical_formula_sum            'C5 H10 N2 O3'
_chemical_formula_weight         146.15
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.094(2)
_cell_length_b                   7.745(2)
_cell_length_c                   15.941(2)
_cell_measurement_temperature    100(2)
_cell_volume                     628.9(3)
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0084
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33856
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.166
_diffrn_reflns_theta_min         5.550
_exptl_absorpt_coefficient_mu    1.090
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_F_000             312
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 455 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0413P)²+0.1141P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0636
_reflns_Friedel_coverage         0.631
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1175
_reflns_number_total             1177
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            glutamine_B.cif
_cod_data_source_block           glutamine_B
_cod_database_code               2311258
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2012-9
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
C1 C 0.1185(3) 0.5800(2) 0.33988(9) 0.0103(3) Uani 1 1 d
H1 H -0.007(4) 0.491(3) 0.3559(10) 0.005(4) Uiso 1 1 d
C2 C 0.0230(3) 0.66112(19) 0.25713(10) 0.0109(3) Uani 1 1 d
O3 O 0.1822(2) 0.68255(15) 0.19924(7) 0.0166(3) Uani 1 1 d
O4 O -0.2167(2) 0.70565(15) 0.25796(7) 0.0131(3) Uani 1 1 d
H5A H 0.354(4) 0.396(3) 0.2979(13) 0.020(5) Uiso 1 1 d
H5B H 0.455(4) 0.476(3) 0.3742(14) 0.011(4) Uiso 1 1 d
H5C H 0.500(5) 0.563(3) 0.2965(13) 0.021(5) Uiso 1 1 d
N5 N 0.3807(3) 0.49671(18) 0.32732(8) 0.0108(3) Uani 1 1 d
C6 C 0.1308(3) 0.7176(2) 0.40891(9) 0.0109(3) Uani 1 1 d
H6A H 0.199(4) 0.667(2) 0.4618(11) 0.010(5) Uiso 1 1 d
H6B H -0.048(4) 0.759(3) 0.4171(12) 0.014(5) Uiso 1 1 d
C7 C 0.3033(3) 0.87082(19) 0.38642(9) 0.0120(3) Uani 1 1 d
H7A H 0.237(5) 0.924(3) 0.3325(13) 0.023(5) Uiso 1 1 d
H7B H 0.493(5) 0.834(3) 0.3790(13) 0.020(5) Uiso 1 1 d
C8 C 0.2961(3) 1.01227(19) 0.45191(9) 0.0108(3) Uani 1 1 d
O9 O 0.1269(2) 1.01435(14) 0.50811(7) 0.0149(3) Uani 1 1 d
H10A H 0.479(4) 1.223(3) 0.4777(12) 0.017(5) Uiso 1 1 d
H10B H 0.588(5) 1.134(3) 0.4046(15) 0.024(6) Uiso 1 1 d
N10 N 0.4802(3) 1.13319(18) 0.44458(9) 0.0140(3) Uani 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N5 C1 C6 111.06(13)
N5 C1 C2 110.06(12)
C6 C1 C2 110.14(13)
O3 C2 O4 126.92(15)
O3 C2 C1 119.07(14)
O4 C2 C1 113.94(13)
C7 C6 C1 113.39(12)
C8 C7 C6 112.86(12)
O9 C8 N10 122.87(14)
O9 C8 C7 121.55(14)
N10 C8 C7 115.57(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N5 1.497(2)
C1 C6 1.533(2)
C1 C2 1.540(2)
C2 O3 1.239(2)
C2 O4 1.269(2)
C6 C7 1.520(2)
C7 C8 1.514(2)
C8 O9 1.2431(19)
C8 N10 1.330(2)
