#------------------------------------------------------------------------------
#$Date: 2020-04-10 08:12:04 +0300 (Fri, 10 Apr 2020) $
#$Revision: 250605 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/20/2022026.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_2022026
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         'C2 H5 N3 O S'
_chemical_formula_sum            'C2 H5 N3 O S'
_chemical_formula_weight         119.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 98.403(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2359(5)
_cell_length_b                   7.3713(5)
_cell_length_c                   9.4768(7)
_cell_measurement_temperature    90(2)
_cell_volume                     500.05(6)
_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      90(2)
_diffrn_measured_fraction_theta_full 0.9657
_diffrn_measured_fraction_theta_max 0.9657
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5129
_diffrn_reflns_theta_full        50.3057
_diffrn_reflns_theta_max         50.31
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.520
_exptl_crystal_density_diffrn    1.5825
_exptl_crystal_F_000             248.5747
_refine_diff_density_max         0.7865
_refine_diff_density_min         -0.2740
_refine_diff_density_rms         0.0618
_refine_ls_d_res_high            0.4618
_refine_ls_d_res_low             5.7946
_refine_ls_goodness_of_fit_ref   1.0492
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     109
_refine_ls_number_reflns         5129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0492
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0309P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0477
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4625
_reflns_number_total             5129
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            1_TAAM_ANIS_max.cif
_cod_data_source_block           1_TAAM_ANIS_max
_cod_original_cell_volume        500.047(60)
_cod_database_code               2022026
_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,y+1/2,-z+1/2
3 -x,-y,-z
4 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
S(1) S 0.279710(7) 0.809644(7) 0.540398(6) 0.011895(15) Uani 1.000000 .
O(7) O 0.86121(3) 0.86927(3) 0.831058(18) 0.01464(3) Uani 1.000000 .
N(3) N 0.49274(3) 0.55009(2) 0.67239(2) 0.01281(3) Uani 1.000000 .
H(3a H 0.3742(9) 0.4951(10) 0.6842(6) 0.0271(15) Uani 1.000000 .
H(3b H 0.6125(10) 0.4907(9) 0.7120(8) 0.0293(15) Uani 1.000000 .
N(4) N 0.64755(2) 0.78217(2) 0.57683(2) 0.01124(2) Uani 1.000000 .
H(4) H 0.6482(9) 0.9022(10) 0.5360(8) 0.0255(15) Uani 1.000000 .
N(5) N 0.81868(2) 0.70305(2) 0.62611(2) 0.01138(2) Uani 1.000000 .
H(5) H 0.8802(10) 0.6375(9) 0.5562(8) 0.0242(14) Uani 1.000000 .
C(2) C 0.48613(3) 0.70520(2) 0.60132(2) 0.00937(2) Uani 1.000000 .
C(6) C 0.91839(3) 0.76000(3) 0.75006(2) 0.01115(3) Uani 1.000000 .
H(6) H 1.0503(11) 0.6952(9) 0.7702(9) 0.0318(18) 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
H(3b N(3) H(3a 120.6(6) . . ?
C(2) N(3) H(3a 116.9(4) . . ?
C(2) N(3) H(3b 122.5(4) . . ?
N(5) N(4) H(4) 117.6(4) . . ?
C(2) N(4) H(4) 120.6(4) . . ?
C(2) N(4) N(5) 121.219(17) . . ?
H(5) N(5) N(4) 116.9(4) . . ?
C(6) N(5) N(4) 119.923(17) . . ?
C(6) N(5) H(5) 120.2(4) . . ?
N(3) C(2) S(1) 121.804(15) . . ?
N(4) C(2) S(1) 119.327(14) . . ?
N(4) C(2) N(3) 118.870(18) . . ?
N(5) C(6) O(7) 124.188(18) . . ?
H(6) C(6) O(7) 124.2(4) . . ?
H(6) C(6) N(5) 111.6(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
S(1) C(2) 1.70436(19) . ?
O(7) C(6) 1.2256(3) . ?
N(3) H(3a 0.970(7) . ?
N(3) H(3b 0.994(7) . ?
N(3) C(2) 1.3243(2) . ?
N(4) H(4) 0.966(8) . ?
N(4) N(5) 1.3866(2) . ?
N(4) C(2) 1.3488(2) . ?
N(5) H(5) 0.978(7) . ?
N(5) C(6) 1.3523(3) . ?
C(6) H(6) 1.059(8) . ?
