#------------------------------------------------------------------------------
#$Date: 2020-04-10 08:26:59 +0300 (Fri, 10 Apr 2020) $
#$Revision: 250638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/20/2022059.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_2022059
loop_
_publ_author_name
'Jha, Kunal Kumar'
'Gruza, Barbara'
'Kumar, Prashant'
'Chodkiewicz, Michal Leszek'
'Dominiak, Paulina Maria'
_publ_section_title
;
 TAAM: a reliable and user friendly tool for hydrogen-atom location using
 routine X-ray diffraction data
;
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_paper_doi               10.1107/S2052520620002917
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C5 H10 N2 O3'
_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'
_symmetry_Int_Tables_number      19
_audit_creation_date             2020-02-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4583(16)
_cell_length_b                   9.4892(19)
_cell_length_c                   9.7301(19)
_cell_measurement_temperature    12(2)
_cell_volume                     688.6(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      12(2)
_diffrn_measured_fraction_theta_full 0.9427
_diffrn_measured_fraction_theta_max 0.9427
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.52590
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8493
_diffrn_reflns_theta_full        26.4963
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    0.116
_exptl_crystal_density_diffrn    1.4095
_exptl_crystal_F_000             312.1923
_refine_diff_density_max         0.1270
_refine_diff_density_min         -0.1467
_refine_diff_density_rms         0.0528
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_d_res_high            0.7965
_refine_ls_d_res_low             5.8638
_refine_ls_goodness_of_fit_ref   1.1768
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1768
_refine_ls_R_factor_all          0.0129
_refine_ls_R_factor_gt           0.0129
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0117P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0277
_refine_ls_wR_factor_ref         0.0277
_reflns_Friedel_coverage         0.955
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              12
_reflns_limit_l_min              -12
_reflns_number_gt                1349
_reflns_number_total             1349
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            23TAAMANIS08omitted.cif
_cod_data_source_block           23TAAMANIS08omitted
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               2022059
_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
O(1) O 0.26784(5) 0.96264(4) 0.77794(3) 0.00486(8) Uani 1.000000 .
O(2) O 0.43047(5) 1.12557(4) 0.88343(3) 0.00431(9) Uani 1.000000 .
O(3) O 0.70864(4) 0.94885(4) 0.60023(3) 0.00469(9) Uani 1.000000 .
N(1) N 0.44254(6) 1.03638(5) 0.52576(4) 0.00299(9) Uani 1.000000 .
N(2) N 0.73429(6) 0.75559(5) 0.40098(5) 0.00352(9) Uani 1.000000 .
C(1) C 0.37322(6) 1.06538(5) 0.77654(5) 0.00255(10) Uani 1.000000 .
C(2) C 0.42601(7) 1.13480(5) 0.63939(5) 0.00291(10) Uani 1.000000 .
C(3) C 0.28349(8) 1.24505(6) 0.60455(5) 0.00724(11) Uani 1.000000 .
C(4) C 0.58871(7) 0.95483(6) 0.51394(4) 0.00269(10) Uani 1.000000 .
C(5) C 0.59807(7) 0.86700(6) 0.38216(5) 0.00387(10) Uani 1.000000 .
H(1) H 0.3604(11) 1.0399(9) 0.4504(8) 0.0128(17) Uani 1.000000 .
H(2a H 0.8598(13) 0.7979(11) 0.4076(10) 0.024(3) Uani 1.000000 .
H(2b H 0.7356(12) 0.6796(12) 0.3276(10) 0.021(2) Uani 1.000000 .
H(2c H 0.7007(12) 0.7014(10) 0.4889(10) 0.020(2) Uani 1.000000 .
H(2) H 0.5548(10) 1.1850(9) 0.6538(6) 0.0127(17) Uani 1.000000 .
H(3a H 0.1557(11) 1.1945(9) 0.5856(8) 0.024(2) Uani 1.000000 .
H(3b H 0.3209(12) 1.3040(9) 0.5129(9) 0.029(2) Uani 1.000000 .
H(3c H 0.2711(12) 1.3150(10) 0.6895(9) 0.026(2) Uani 1.000000 .
H(5a H 0.4700(10) 0.8158(10) 0.3597(8) 0.0215(19) Uani 1.000000 .
H(5b H 0.6344(12) 0.9322(9) 0.2949(8) 0.025(2) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C C 0.00347 0.00161
'Clementi & Roetti, C., At. Data Nucl. Data Tables 1974, 14, (177-478); Clementi & Raimondi, J. Chem. Phys., 1963, 38, (2686-2689)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H H 0.00000 0.00000
'Clementi & Roetti, C., At. Data Nucl. Data Tables 1974, 14, (177-478); Clementi & Raimondi, J. Chem. Phys., 1963, 38, (2686-2689)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N N 0.00653 0.00323
'Clementi & Roetti, C., At. Data Nucl. Data Tables 1974, 14, (177-478); Clementi & Raimondi, J. Chem. Phys., 1963, 38, (2686-2689)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O O 0.01158 0.00611
'Clementi & Roetti, C., At. Data Nucl. Data Tables 1974, 14, (177-478); Clementi & Raimondi, J. Chem. Phys., 1963, 38, (2686-2689)'
'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
C(4) N(1) C(2) 120.33(4) . . ?
O(2) C(1) O(1) 123.79(4) . . ?
C(2) C(1) O(1) 120.20(4) . . ?
C(2) C(1) O(2) 115.76(4) . . ?
C(1) C(2) N(1) 113.98(4) . . ?
C(3) C(2) N(1) 109.27(4) . . ?
C(3) C(2) C(1) 107.89(4) . . ?
N(1) C(4) O(3) 124.04(4) . . ?
C(5) C(4) O(3) 120.95(4) . . ?
C(5) C(4) N(1) 115.01(4) . . ?
C(4) C(5) N(2) 108.48(4) . . ?
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
O(1) C(1) 1.2523(6) . ?
O(2) C(1) 1.2610(6) . ?
O(3) C(4) 1.2280(6) . ?
N(1) C(2) 1.4525(6) . ?
N(1) C(4) 1.3419(7) . ?
N(2) C(5) 1.4776(6) . ?
C(1) C(2) 1.5395(6) . ?
C(2) C(3) 1.5295(7) . ?
C(4) C(5) 1.5309(6) . ?
