#------------------------------------------------------------------------------
#$Date: 2020-04-10 08:07:36 +0300 (Fri, 10 Apr 2020) $
#$Revision: 250594 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/20/2022015.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_2022015
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_formula_moiety         'C3 H7 N O3'
_chemical_formula_sum            'C3 H7 N O3'
_chemical_formula_weight         105.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2019-09-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.87(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7764(10)
_cell_length_b                   9.1947(9)
_cell_length_c                   4.7788(5)
_cell_measurement_temperature    20
_cell_volume                     453.13(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      20
_diffrn_measured_fraction_theta_full 0.9592
_diffrn_measured_fraction_theta_max 0.9592
_diffrn_measurement_device_type
'Bruker APEX on a Huber Type 512 diffractometer'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4999
_diffrn_reflns_theta_full        26.4919
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.138
_exptl_crystal_density_diffrn    1.5404
_exptl_crystal_F_000             224.1670
_refine_diff_density_max         0.1688
_refine_diff_density_min         -0.1612
_refine_diff_density_rms         0.0486
_refine_ls_d_res_high            0.7967
_refine_ls_d_res_low             6.8630
_refine_ls_goodness_of_fit_ref   0.9499
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     92
_refine_ls_number_reflns         893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9499
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0148
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0237P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0359
_refine_ls_wR_factor_ref         0.0362
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              -5
_reflns_number_gt                825
_reflns_number_total             893
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            18_TAAM_iso_0.8.cif
_cod_data_source_block           18_TAAM_iso_0.8
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_database_code               2022015
_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,-z
4 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_refinement_flags_posn
O(1) O 0.65873(3) 0.40703(4) 0.42779(7) 0.00730(10) Uani 1.000000 .
O(2) O 0.82864(3) 0.51081(4) 0.75163(7) 0.00747(10) Uani 1.000000 .
O(3) O 0.92865(3) 0.17527(4) 0.72158(7) 0.00790(10) Uani 1.000000 .
N(1) N 0.65317(4) 0.17335(5) 0.74365(9) 0.00635(10) Uani 1.000000 .
C(1) C 0.74643(4) 0.41047(5) 0.66630(10) 0.00570(11) Uani 1.000000 .
C(2) C 0.75447(4) 0.28348(5) 0.87904(10) 0.00560(11) Uani 1.000000 .
C(3) C 0.88953(4) 0.21646(5) 0.96983(10) 0.00702(11) Uani 1.000000 .
H(2) H 0.7321(7) 0.3250(9) 1.0693(18) 0.0216(19) Uiso 1.000000 .
H(1a H 0.5650(10) 0.2260(11) 0.690(2) 0.026(2) Uiso 1.000000 .
H(1b H 0.6526(9) 0.0966(12) 0.896(2) 0.025(2) Uiso 1.000000 .
H(1c H 0.6674(9) 0.1233(11) 0.564(2) 0.023(2) Uiso 1.000000 .
H(3a H 0.9572(7) 0.2977(9) 1.0912(16) 0.0215(19) Uiso 1.000000 .
H(3b H 0.8916(7) 0.1241(9) 1.1171(18) 0.0249(19) Uiso 1.000000 .
H(3) H 0.9013(8) 0.0766(11) 0.6719(19) 0.023(2) 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
H(3) O(3) C(3) 108.3(5) . . ?
H(1a N(1) C(2) 107.2(5) . . ?
H(1b N(1) C(2) 108.4(5) . . ?
H(1b N(1) H(1a 108.0(7) . . ?
H(1c N(1) C(2) 113.6(5) . . ?
H(1c N(1) H(1a 110.6(7) . . ?
H(1c N(1) H(1b 108.9(7) . . ?
O(2) C(1) O(1) 125.88(4) . . ?
C(2) C(1) O(1) 117.81(4) . . ?
C(2) C(1) O(2) 116.29(4) . . ?
C(1) C(2) N(1) 109.61(4) . . ?
C(3) C(2) N(1) 111.55(4) . . ?
C(3) C(2) C(1) 111.24(4) . . ?
H(2) C(2) N(1) 107.0(4) . . ?
H(2) C(2) C(1) 107.9(4) . . ?
H(2) C(2) C(3) 109.4(4) . . ?
C(2) C(3) O(3) 111.13(4) . . ?
H(3a C(3) O(3) 108.3(4) . . ?
H(3a C(3) C(2) 108.1(4) . . ?
H(3b C(3) O(3) 111.9(4) . . ?
H(3b C(3) C(2) 109.6(4) . . ?
H(3b C(3) H(3a 107.7(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
O(1) C(1) 1.2522(6) . ?
O(2) C(1) 1.2620(6) . ?
O(3) C(3) 1.4209(6) . ?
O(3) H(3) 0.962(10) . ?
N(1) C(2) 1.4919(6) . ?
N(1) H(1a 1.030(10) . ?
N(1) H(1b 1.016(11) . ?
N(1) H(1c 1.025(10) . ?
C(1) C(2) 1.5340(6) . ?
C(2) C(3) 1.5231(6) . ?
C(2) H(2) 1.076(8) . ?
C(3) H(3a 1.086(8) . ?
C(3) H(3b 1.099(9) . ?
