#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:48:10 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/97/1559794.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_1559794
loop_
_publ_author_name
'Kleemiss, Florian'
'Dolomanov, Oleg V.'
'Bodensteiner, Michael'
'Peyerimhoff, Norbert'
'Midgley, Laura'
'Bourhis, Luc J.'
'Genoni, Alessandro'
'Malaspina, Lorraine A.'
'Jayatilaka, Dylan'
'Spencer, John L.'
'White, Fraser'
'Grundkötter-Stock, Bernhard'
'Steinhauer, Simon'
'Lentz, Dieter'
'Puschmann, Horst'
'Grabowsky, Simon'
_publ_section_title
;
 Accurate crystal structures and chemical properties from NoSpherA2.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1675
_journal_page_last               1692
_journal_paper_doi               10.1039/d0sc05526c
_journal_volume                  12
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C3 H7 N O2'
_chemical_formula_sum            'C3 H7 N O2'
_chemical_formula_weight         89.0947
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2020-17-11
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.01.16 svn.ra754ea2f for OlexSys, GUI svn.r6014)
;
_audit_update_record
;
2020-10-02 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_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
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      15.00
_cell_measurement_wavelength     0.71073
_cell_volume                     421.07(11)
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      23
_diffrn_measured_fraction_theta_full 0.9641
_diffrn_measured_fraction_theta_max 0.9412
_diffrn_measurement_device_type  'P-1 four circle diffractometer'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0243
_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            2387
_diffrn_reflns_point_group_measured_fraction_full 0.9641
_diffrn_reflns_point_group_measured_fraction_max 0.9412
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         50.14
_diffrn_reflns_theta_min         3.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             192
_exptl_crystal_size_rad          0.18
_refine_diff_density_max         0.1628
_refine_diff_density_min         -0.1652
_refine_diff_density_rms         0.0419
_refine_ls_d_res_high            0.4630
_refine_ls_d_res_low             6.1299
_refine_ls_goodness_of_fit_ref   1.2147
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2147
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[σ²(Fo²)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0332
_refine_ls_wR_factor_ref         0.0332
_reflns_Friedel_coverage         0.0
_reflns_Friedel_fraction_full    0
_reflns_Friedel_fraction_max     0
_reflns_number_gt                2387
_reflns_number_total             2387
_reflns_threshold_expression     I/u(I)>2.1
_cod_data_source_file            d0sc05526c2.cif
_cod_data_source_block           L-Ala_23K_NoSpherA2_ORCA_NoSpherA2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1559792--1559798.cif.

 Adding full bibliography for 1559792--1559798.cif.
;
_cod_original_sg_symbol_Hall     'p 2ac 2ab'
_cod_original_sg_symbol_H-M      'p 21 21 21'
_cod_database_code               1559794
loop_
_symmetry_equiv_pos_as_xyz
'+x, +y, +z'
'-x+1/2, -y, +z+1/2'
'+x+1/2, -y+1/2, -z'
'-x, +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_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
N1 N 0.64723(5) 0.13752(2) 0.18292(5) 0.00536(4) Uani 1.000000 .
H1a H 0.7039(13) 0.0593(6) 0.2015(15) 0.026(2) Uani 1.000000 .
H1b H 0.7774(12) 0.1900(5) 0.2116(15) 0.0230(19) Uani 1.000000 .
H1c H 0.5805(12) 0.1495(5) 0.0182(14) 0.0239(19) Uani 1.000000 .
C1 C 0.46639(5) 0.16112(2) 0.35429(5) 0.00464(4) Uani 1.000000 .
H1 H 0.4267(10) 0.2481(4) 0.3426(12) 0.0218(17) Uani 1.000000 .
C2 C 0.25992(5) 0.09066(3) 0.30333(6) 0.00710(4) Uani 1.000000 .
H2a H 0.1911(11) 0.1102(5) 0.1333(13) 0.030(2) Uani 1.000000 .
H2b H 0.1259(12) 0.1046(6) 0.4304(14) 0.030(2) Uani 1.000000 .
H2c H 0.3031(10) 0.0052(5) 0.3083(14) 0.030(2) Uani 1.000000 .
C3 C 0.55406(5) 0.14079(2) 0.59985(5) 0.00440(4) Uani 1.000000 .
O1 O 0.72667(4) 0.083801(18) 0.62429(4) 0.00651(4) Uani 1.000000 .
O2 O 0.44091(4) 0.184009(18) 0.76109(4) 0.00632(3) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 'NoSPherA2 (see refine special details)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 'NoSPherA2 (see refine special details)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'NoSPherA2 (see refine special details)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 'NoSPherA2 (see refine special details)'
'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
H1b N1 H1a 109.1(5) . . ?
H1c N1 H1a 110.7(6) . . ?
H1c N1 H1b 110.3(6) . . ?
C1 N1 H1a 110.4(5) . . ?
C1 N1 H1b 108.3(4) . . ?
C1 N1 H1c 108.0(4) . . ?
H1 C1 N1 107.6(3) . . ?
C2 C1 N1 109.76(3) . . ?
C2 C1 H1 111.5(3) . . ?
C3 C1 N1 110.04(2) . . ?
C3 C1 H1 106.8(4) . . ?
C3 C1 C2 111.02(2) . . ?
H2a C2 C1 110.5(3) . . ?
H2b C2 C1 111.3(4) . . ?
H2b C2 H2a 107.5(5) . . ?
H2c C2 C1 110.7(3) . . ?
H2c C2 H2a 109.0(5) . . ?
H2c C2 H2b 107.8(5) . . ?
O1 C3 C1 118.30(3) . . ?
O2 C3 C1 115.88(3) . . ?
O2 C3 O1 125.82(3) . . ?
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
N1 H1a 1.022(7) . ?
N1 H1b 1.018(7) . ?
N1 H1c 1.044(8) . ?
N1 C1 1.4895(4) . ?
C1 H1 1.094(5) . ?
C1 C2 1.5269(4) . ?
C1 C3 1.5351(5) . ?
C2 H2a 1.093(7) . ?
C2 H2b 1.096(7) . ?
C2 H2c 1.079(6) . ?
C3 O1 1.2471(4) . ?
C3 O2 1.2662(4) . ?
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
N1 C1 C3 O1 -18.15(3) . . . . ?
N1 C1 C3 O2 162.19(2) . . . . ?
