2-Amino-4,5-dihydro-1<i>H</i>-imidazol-3-ium 7,8-dihydroimidazo[1,2-<i>c</i>][1,3,5]thiadiazine-2,4(6<i>H</i>)-dithione(1{-}) dimethylformamide disolvate
Maria Gdaniec; Jarosław Saczewski; Franciszek Saczewski; Acta Crystallographica Section E 63 (2007) o3329–o3329; doi:10.1107/S1600536807030590

data_2214405
_publ_section_title
;2-Amino-4,5-dihydro-1<i>H</i>-imidazol-3-ium
 7,8-dihydroimidazo[1,2-<i>c</i>][1,3,5]thiadiazine-2,4(6<i>H</i>)-dithione(1{-})
 dimethylformamide disolvate
;
_journal_coeditor_code           TK2169
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3329
_journal_page_last               o3329
_journal_paper_doi               10.1107/S1600536807030590
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C3 H8 N3 +, C5 H4 N3 S3 -, 2C3 H7 N O'
_chemical_formula_moiety         'C3 H8 N3 +, C5 H4 N3 S3 -, 2(C3 H7 N O)'
_chemical_formula_sum            'C14 H26 N8 O2 S3'
_chemical_formula_weight         434.61
_chemical_melting_point          447
_chemical_name_systematic
;2-Amino-4,5-dihydro-1<i>H</i>-imidazol-3-ium
7,8-dihydroimidazo[1,2-<i>c</i>][1,3,5]thiadiazine-2,4(6<i>H</i>)-dithione(1-)
dimethylformamide
 disolvate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.232(7)
_cell_angle_beta                 89.907(7)
_cell_angle_gamma                82.125(7)
_cell_formula_units_Z            2
_cell_length_a                   6.8301(7)
_cell_length_b                   12.1321(14)
_cell_length_c                   12.9487(10)
_cell_measurement_reflns_used    2455
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      4.0
_cell_volume                     1043.82(18)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'Crysalis RED'
_computing_molecular_graphics
;
Stereochemical Workstation (Siemens, 1989) and
Mercury (Version 1.4; Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Kuma KM-4-CCD \k-geometry'
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8801
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         4.2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.12
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.3779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.083
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                3627
_reflns_number_total             4006
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2169.cif
_cod_data_source_block           I
_cod_database_code               2214405
_cod_database_fobs_code          2214405