#------------------------------------------------------------------------------
#$Date: 2025-08-19 12:35:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/20/2022039.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_2022039
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 H6 N6 O6'
_chemical_formula_sum            'C3 H6 N6 O6'
_chemical_formula_weight         222.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_audit_creation_date             2019-09-27
_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            8
_cell_length_a                   11.4425(3)
_cell_length_b                   10.6106(3)
_cell_length_c                   13.1558(4)
_cell_measurement_temperature    20.0(1)
_cell_volume                     1597.27(8)
_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      20.0(1)
_diffrn_measured_fraction_theta_full 0.5541
_diffrn_measured_fraction_theta_max 0.5541
_diffrn_measurement_device_type  'Rigaku R axis Rapid'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0083
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7986
_diffrn_reflns_theta_full        66.6416
_diffrn_reflns_theta_max         66.64
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.176
_exptl_crystal_density_diffrn    1.8472
_exptl_crystal_F_000             912.6433
_refine_diff_density_max         0.4418
_refine_diff_density_min         -0.3624
_refine_diff_density_rms         0.0492
_refine_ls_d_res_high            0.3871
_refine_ls_d_res_low             6.6968
_refine_ls_goodness_of_fit_ref   1.0758
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     190
_refine_ls_number_reflns         7986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0758
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0275
_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)+(0.0311P)²+0.1265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0677
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              29
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                7986
_reflns_number_total             7986
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            74_TAAM_ANIS_max.cif
_cod_data_source_block           74_TAAM_ANIS_max
_cod_database_code               2022039
_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
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 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 0.56771(2) 0.43414(3) 0.266972(18) 0.01654(4) Uani 1.000000 .
O(2) O 0.59305(2) 0.23679(3) 0.22932(2) 0.01959(5) Uani 1.000000 .
O(3) O 0.46492(3) 0.13431(3) -0.02681(2) 0.02180(5) Uani 1.000000 .
O(4) O 0.35136(3) 0.25396(3) -0.116272(19) 0.02001(5) Uani 1.000000 .
O(5) O 0.31863(3) 0.53245(3) -0.07179(2) 0.02018(5) Uani 1.000000 .
O(6) O 0.43245(2) 0.60362(3) 0.04658(3) 0.02066(5) Uani 1.000000 .
N(1) N 0.43492(2) 0.33569(2) 0.174586(19) 0.01197(3) Uani 1.000000 .
N(2) N 0.318426(19) 0.23509(3) 0.050905(17) 0.01066(3) Uani 1.000000 .
N(3) N 0.29684(2) 0.45944(2) 0.086422(18) 0.01131(3) Uani 1.000000 .
N(4) N 0.53696(2) 0.33527(3) 0.227452(18) 0.01231(3) Uani 1.000000 .
N(5) N 0.38455(2) 0.20814(3) -0.036599(19) 0.01331(4) Uani 1.000000 .
N(6) N 0.35513(2) 0.53494(3) 0.01490(2) 0.01378(4) Uani 1.000000 .
C(1) C 0.35588(3) 0.44349(3) 0.18369(2) 0.01279(4) Uani 1.000000 .
C(2) C 0.37815(3) 0.21652(3) 0.14736(2) 0.01228(4) Uani 1.000000 .
C(3) C 0.24071(2) 0.34486(3) 0.04730(2) 0.01149(4) Uani 1.000000 .
H(1a H 0.2865(7) 0.4231(8) 0.2393(6) 0.034(2) Uani 1.000000 .
H(1b H 0.4038(8) 0.5255(8) 0.2024(8) 0.039(2) Uani 1.000000 .
H(2a H 0.4417(7) 0.1420(7) 0.1429(7) 0.033(2) Uani 1.000000 .
H(2b H 0.3120(7) 0.1941(8) 0.2031(6) 0.0287(19) Uani 1.000000 .
H(3a H 0.2098(8) 0.3606(7) -0.0275(6) 0.0315(19) Uani 1.000000 .
H(3b H 0.1700(7) 0.3244(8) 0.0978(6) 0.0306(19) 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(1) N(1) N(4) 119.46(2) . . ?
C(2) N(1) N(4) 120.19(2) . . ?
C(2) N(1) C(1) 114.86(2) . . ?
C(2) N(2) N(5) 115.69(2) . . ?
C(3) N(2) N(5) 117.46(2) . . ?
C(3) N(2) C(2) 114.88(2) . . ?
C(1) N(3) N(6) 115.76(2) . . ?
C(3) N(3) N(6) 116.44(2) . . ?
C(3) N(3) C(1) 114.49(2) . . ?
O(2) N(4) O(1) 124.88(3) . . ?
N(1) N(4) O(1) 117.52(3) . . ?
N(1) N(4) O(2) 117.55(3) . . ?
O(4) N(5) O(3) 125.84(3) . . ?
N(2) N(5) O(3) 116.83(3) . . ?
N(2) N(5) O(4) 117.13(3) . . ?
O(6) N(6) O(5) 125.67(3) . . ?
N(3) N(6) O(5) 116.96(3) . . ?
N(3) N(6) O(6) 117.16(3) . . ?
N(3) C(1) N(1) 107.79(2) . . ?
H(1a C(1) N(1) 110.3(4) . . ?
H(1a C(1) N(3) 105.8(4) . . ?
H(1b C(1) N(1) 110.0(5) . . ?
H(1b C(1) N(3) 110.4(5) . . ?
H(1b C(1) H(1a 112.4(7) . . ?
N(2) C(2) N(1) 107.72(2) . . ?
H(2a C(2) N(1) 110.3(4) . . ?
H(2a C(2) N(2) 111.7(5) . . ?
H(2b C(2) N(1) 109.6(4) . . ?
H(2b C(2) N(2) 107.0(4) . . ?
H(2b C(2) H(2a 110.4(6) . . ?
N(3) C(3) N(2) 112.41(2) . . ?
H(3a C(3) N(2) 111.0(4) . . ?
H(3a C(3) N(3) 109.9(4) . . ?
H(3b C(3) N(2) 106.1(5) . . ?
H(3b C(3) N(3) 106.4(4) . . ?
H(3b C(3) H(3a 110.9(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) N(4) 1.2225(4) . ?
O(2) N(4) 1.2266(4) . ?
O(3) N(5) 1.2149(4) . ?
O(4) N(5) 1.2163(4) . ?
O(5) N(6) 1.2148(4) . ?
O(6) N(6) 1.2197(4) . ?
N(1) N(4) 1.3590(3) . ?
N(1) C(1) 1.4631(4) . ?
N(1) C(2) 1.4660(4) . ?
N(2) N(5) 1.4069(3) . ?
N(2) C(2) 1.4547(3) . ?
N(2) C(3) 1.4661(4) . ?
N(3) N(6) 1.4043(4) . ?
N(3) C(1) 1.4568(4) . ?
N(3) C(3) 1.4682(4) . ?
C(1) H(1a 1.101(9) . ?
C(1) H(1b 1.058(8) . ?
C(2) H(2a 1.076(8) . ?
C(2) H(2b 1.080(8) . ?
C(3) H(3a 1.059(8) . ?
C(3) H(3b 1.069(8) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 8490
