6-Amino-2-iminiumyl-4-oxo-1,2,3,4-tetrahydropyrimidin-5-aminium sulfate monohydrate
Tapmeyer, Lukas; Prill, Dragica; IUCrData 4 (2019) x190689–; doi:10.1107/S2414314619006898

data_1551069
_publ_section_title
;
 6-Amino-2-iminiumyl-4-oxo-1,2,3,4-tetrahydropyrimidin-5-aminium sulfate
 monohydrate
;
_journal_coeditor_code           RZ4030
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x190689
_journal_paper_doi               10.1107/S2414314619006898
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C4 H9 N5 O 2+, S O4 2-, H2 O'
_chemical_formula_moiety         'C4 H9 N5 O 2+, O4 S 2-, H2 O'
_chemical_formula_sum            'C4 H11 N5 O6 S'
_chemical_formula_weight         257.24
_chemical_name_systematic
;
6-Amino-2-iminiumyl-4-oxo-1,2,3,4-tetrahydropyrimidin-5-aminium sulfate
monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                74.121(4)
_cell_angle_beta                 86.734(4)
_cell_angle_gamma                79.290(4)
_cell_formula_units_Z            2
_cell_length_a                   7.0128(7)
_cell_length_b                   7.9882(8)
_cell_length_c                   9.0732(9)
_cell_measurement_reflns_used    9522
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      69.4263
_cell_measurement_theta_min      2.5339
_cell_volume                     480.36(8)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008) and ORTEPIII (Burnett & Johnson,
1996)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Siemens Bruker CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20827
_diffrn_reflns_theta_full        71.135
_diffrn_reflns_theta_max         71.135
_diffrn_reflns_theta_min         5.068
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    3.342
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.5259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       block
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.628
_refine_diff_density_min         -1.041
_refine_ls_extinction_coef       0.081(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.399
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1720
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.397
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2624
_refine_ls_wR_factor_ref         0.2812
_reflns_number_gt                1599
_reflns_number_total             1720
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz4030sup1.cif
_cod_data_source_block           I
_cod_database_code               1551069
_cod_database_fobs_code          1551069
_shelx_hkl_checksum              98072
_shelx_res_checksum              48454