#------------------------------------------------------------------------------
#$Date: 2020-04-10 08:08:55 +0300 (Fri, 10 Apr 2020) $
#$Revision: 250597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/20/2022018.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_2022018
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         'C3 H7 N O2'
_chemical_formula_sum            'C3 H7 N O2'
_chemical_formula_weight         89.09
_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             2019-09-26
_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                   5.7890(8)
_cell_length_b                   5.9387(7)
_cell_length_c                   12.2516(14)
_cell_measurement_temperature    23(1)
_cell_volume                     421.20(9)
_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      23(1)
_diffrn_measured_fraction_theta_full 0.9692
_diffrn_measured_fraction_theta_max 0.9692
_diffrn_measurement_device_type  'four circle diffractometer'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6425
_diffrn_reflns_theta_full        26.4911
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         7.54
_exptl_absorpt_coefficient_mu    0.117
_exptl_crystal_density_diffrn    1.4049
_exptl_crystal_F_000             192.1231
_refine_diff_density_max         0.0587
_refine_diff_density_min         -0.0593
_refine_diff_density_rms         0.0159
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.2(5)
_refine_ls_d_res_high            0.7967
_refine_ls_d_res_low             2.7073
_refine_ls_goodness_of_fit_ref   1.2342
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     83
_refine_ls_number_reflns         851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2342
_refine_ls_R_factor_all          0.0102
_refine_ls_R_factor_gt           0.0101
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0034P)²+0.0050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0238
_refine_ls_wR_factor_ref         0.0239
_reflns_Friedel_coverage         0.988
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              7
_reflns_limit_k_min              -7
_reflns_limit_l_max              15
_reflns_limit_l_min              -15
_reflns_number_gt                846
_reflns_number_total             851
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            37_TAAM_iso_0.8.cif
_cod_data_source_block           37_TAAM_iso_0.8
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               2022018
_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 -0.26085(5) 0.94290(5) 0.81582(2) 0.01374(8) Uani 1.000000 .
O2 O -0.12483(6) 1.22675(5) 0.91607(2) 0.01391(8) Uani 1.000000 .
N1 N 0.31672(6) 1.14889(6) 0.86231(3) 0.01163(9) Uani 1.000000 .
C1 C -0.10001(7) 1.05542(6) 0.85908(3) 0.01035(9) Uani 1.000000 .
C2 C 0.14564(7) 0.96813(6) 0.83878(3) 0.01055(9) Uani 1.000000 .
C3 C 0.19661(8) 0.76261(7) 0.90930(3) 0.01479(10) Uani 1.000000 .
H2 H 0.1626(13) 0.9280(10) 0.7532(5) 0.0237(14) Uiso 1.000000 .
H1a H 0.3042(16) 1.2027(12) 0.9390(7) 0.0290(18) Uiso 1.000000 .
H1b H 0.4822(17) 1.0831(13) 0.8523(6) 0.0313(18) Uiso 1.000000 .
H1c H 0.2927(14) 1.2813(13) 0.8089(6) 0.0221(16) Uiso 1.000000 .
H3a H 0.1961(14) 0.8101(10) 0.9960(6) 0.0341(18) Uiso 1.000000 .
H3b H 0.0707(16) 0.6352(10) 0.8942(5) 0.0367(17) Uiso 1.000000 .
H3c H 0.3603(16) 0.6960(11) 0.8906(5) 0.0359(17) Uiso 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
H1a N1 C2 111.5(5) . . ?
H1b N1 C2 108.6(4) . . ?
H1b N1 H1a 107.4(7) . . ?
H1c N1 C2 109.7(4) . . ?
H1c N1 H1a 110.2(6) . . ?
H1c N1 H1b 109.6(6) . . ?
O2 C1 O1 125.74(4) . . ?
C2 C1 O1 115.90(3) . . ?
C2 C1 O2 118.37(3) . . ?
C1 C2 N1 109.98(3) . . ?
C3 C2 N1 109.81(3) . . ?
C3 C2 C1 110.99(3) . . ?
H2 C2 N1 106.7(4) . . ?
H2 C2 C1 108.4(4) . . ?
H2 C2 C3 110.9(3) . . ?
H3a C3 C2 110.0(3) . . ?
H3b C3 C2 109.7(4) . . ?
H3b C3 H3a 110.4(5) . . ?
H3c C3 C2 110.6(4) . . ?
H3c C3 H3a 108.0(5) . . ?
H3c C3 H3b 108.1(6) . . ?
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 C1 1.2627(5) . ?
O2 C1 1.2423(5) . ?
N1 C2 1.4887(5) . ?
N1 H1a 0.995(9) . ?
N1 H1b 1.042(10) . ?
N1 H1c 1.033(8) . ?
C1 C2 1.5339(6) . ?
C2 C3 1.5242(5) . ?
C2 H2 1.080(6) . ?
C3 H3a 1.099(7) . ?
C3 H3b 1.067(8) . ?
C3 H3c 1.052(9) . ?
