Products of the oxidation of 1-(diaminomethylene)thiourea with hydrogen peroxide
Hołyńska, Małgorzata; Kubiak, Maria; Acta Crystallographica Section C 64 (2008) o609–o612; doi:10.1107/S0108270108032769

data_2016833
_publ_section_title
;
 Products of the oxidation of 1-(diaminomethylene)thiourea with
 hydrogen peroxide
;
_journal_coeditor_code           GD3250
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o609
_journal_page_last               o612
_journal_paper_doi               10.1107/S0108270108032769
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C2 H7 N4 O +, H O4 S -'
_chemical_formula_moiety         'C2 H7 N4 O +, H O4 S -'
_chemical_formula_sum            'C2 H8 N4 O5 S'
_chemical_formula_weight         200.18
_chemical_name_systematic
;
1-(diaminomethylene)uronium hydrogen sulfate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.48(8)
_cell_angle_beta                 66.48(6)
_cell_angle_gamma                78.43(8)
_cell_formula_units_Z            2
_cell_length_a                   6.840(6)
_cell_length_b                   7.374(7)
_cell_length_c                   8.019(4)
_cell_measurement_reflns_used    2828
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      3
_cell_volume                     358.0(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
'DIAMOND (Brandenburg & Putz, 2005) and SHELXTL-NT (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2901
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.2148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                1530
_reflns_number_total             1633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gd3250.cif
_cod_data_source_block           II
_cod_database_code               2016833
_cod_database_fobs_code          2016833