#------------------------------------------------------------------------------
#$Date: 2022-03-02 05:20:08 +0200 (Wed, 02 Mar 2022) $
#$Revision: 273207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/64/1566431.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_1566431
loop_
_publ_author_name
'Ruth, Paul Niklas'
'Herbst-Irmer, Regine'
'Stalke, Dietmar'
_publ_section_title
;
 Hirshfeld atom refinement based on projector augmented wave densities
 with periodic boundary conditions
;
_journal_issue                   2
_journal_name_full               IUCrJ
_journal_page_first              286
_journal_page_last               297
_journal_paper_doi               10.1107/S2052252522001385
_journal_volume                  9
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C3 H7 N O2'
_chemical_formula_sum            'C3 H7 N O2'
_chemical_formula_weight         89.095
_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'
_symmetry_Int_Tables_number      19
_audit_creation_date             2021-10-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9279(10)
_cell_length_b                   12.2597(17)
_cell_length_c                   5.7939(9)
_cell_measurement_reflns_used    1524
_cell_measurement_temperature    23.15
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      15.0
_cell_volume                     421.07(11)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      23
_diffrn_measured_fraction_theta_full 0.9937
_diffrn_measured_fraction_theta_max 0.9933
_diffrn_measurement_device_type  'P-1 four circle diffractometer'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.9937
_diffrn_reflns_Laue_measured_fraction_max 0.9933
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2519
_diffrn_reflns_point_group_measured_fraction_full 0.9937
_diffrn_reflns_point_group_measured_fraction_max 0.9933
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         50.14
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             192.122
_exptl_crystal_size_rad          0.18
_refine_diff_density_max         0.1686
_refine_diff_density_min         -0.1925
_refine_diff_density_rms         0.0429
_refine_ls_d_res_high            0.4630
_refine_ls_d_res_low             6.1299
_refine_ls_goodness_of_fit_ref   1.0897
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0897
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0304
_refine_ls_wR_factor_ref         0.0306
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2393
_reflns_number_total             2519
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            fc5060.cif
_cod_data_source_block           A23_NoSpherA2_B3LYP_tonto
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               1566431
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,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_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
O1 O 0.72675(4) 0.083779(16) 0.62433(4) 0.00650(3) Uani 1.000000 .
O2 O 0.44091(4) 0.184054(16) 0.76116(4) 0.00632(3) Uani 1.000000 .
N1 N 0.64723(4) 0.137515(19) 0.18299(4) 0.00524(3) Uani 1.000000 .
H1 H 0.7036(11) 0.0598(5) 0.1977(13) 0.0236(18) Uani 1.000000 .
H2 H 0.7776(10) 0.1900(5) 0.2083(13) 0.0202(16) Uani 1.000000 .
H3 H 0.5848(11) 0.1493(5) 0.0164(12) 0.0207(16) Uani 1.000000 .
C1 C 0.46635(4) 0.161086(19) 0.35441(5) 0.00442(3) Uani 1.000000 .
H4 H 0.4238(9) 0.2477(4) 0.3393(11) 0.0210(14) Uani 1.000000 .
C2 C 0.25990(5) 0.09067(2) 0.30334(5) 0.00688(4) Uani 1.000000 .
H5 H 0.1927(10) 0.1105(5) 0.1337(11) 0.0307(18) Uani 1.000000 .
H6 H 0.1273(10) 0.1047(5) 0.4303(12) 0.0287(18) Uani 1.000000 .
H7 H 0.3038(9) 0.0049(4) 0.3084(13) 0.0317(19) Uani 1.000000 .
C3 C 0.55406(4) 0.140795(19) 0.59992(5) 0.00418(3) Uani 1.000000 .
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_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H2 N1 H1 109.4(5) . . ?
H3 N1 H1 109.0(5) . . ?
H3 N1 H2 108.4(5) . . ?
C1 N1 H1 111.3(4) . . ?
C1 N1 H2 109.1(4) . . ?
C1 N1 H3 109.5(4) . . ?
H4 C1 N1 107.5(3) . . ?
C2 C1 N1 109.76(2) . . ?
C2 C1 H4 110.4(3) . . ?
C3 C1 N1 110.04(2) . . ?
C3 C1 H4 108.0(3) . . ?
C3 C1 C2 111.07(2) . . ?
H5 C2 C1 110.0(3) . . ?
H6 C2 C1 111.0(3) . . ?
H6 C2 H5 108.1(4) . . ?
H7 C2 C1 110.6(3) . . ?
H7 C2 H5 109.2(5) . . ?
H7 C2 H6 107.9(4) . . ?
O2 C3 O1 125.84(3) . . ?
C1 C3 O1 118.28(2) . . ?
C1 C3 O2 115.87(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.2476(4) . ?
O2 C3 1.2665(4) . ?
N1 H1 1.013(6) . ?
N1 H2 1.017(6) . ?
N1 H3 1.044(7) . ?
N1 C1 1.4898(4) . ?
C1 H4 1.095(5) . ?
C1 C2 1.5266(4) . ?
C1 C3 1.5348(4) . ?
C2 H5 1.088(6) . ?
C2 H6 1.090(6) . ?
C2 H7 1.084(6) . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C1 N1 -18.19(3) . . . . ?
O1 C3 C1 C2 103.55(3) . . . . ?
O2 C3 C1 N1 162.15(2) . . . . ?
O2 C3 C1 C2 -76.10(2) . . . . ?
