Amino(5-{2-[amino(iminio)methyl]hydrazin-1-yl}-3,5-dimethyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)methaniminium dinitrate
Novaković, Sladjana B.; Lalović, Mirjana; Divjaković, Vladimir; Vojinović-Ješić, Ljiljana S.; Češljević, Valerija I.; Acta Crystallographica Section E 66 (2010) o1916–o1917; doi:10.1107/S1600536810025006

data_2226840
_publ_section_title
;
 Amino(5-{2-[amino(iminio)methyl]hydrazin-1-yl}-3,5-dimethyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)methaniminium
 dinitrate
;
_journal_coeditor_code           DN2584
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1916
_journal_page_last               o1917
_journal_paper_doi               10.1107/S1600536810025006
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C7 H18 N8 2+, 2N O3 -'
_chemical_formula_moiety         'C7 H18 N8 2+, 2(N O3 -)'
_chemical_formula_sum            'C7 H18 N10 O6'
_chemical_formula_weight         338.31
_chemical_name_systematic
;
Amino(5-{2-[amino(iminio)methyl]hydrazin-1-yl}-3,5-dimethyl-4,5-dihydro-
1<i>H</i>-pyrazol-1-yl)methaniminium dinitrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5025(2)
_cell_length_b                   13.8946(4)
_cell_length_c                   14.2477(3)
_cell_measurement_reflns_used    2501
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0823
_cell_measurement_theta_min      3.0788
_cell_volume                     1485.24(7)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2008)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999), PLATON (Spek, 2009) and PARST (Nardelli, 1983, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Sapphire3 (Gemini Mo)'
_diffrn_measurement_method       '\w scans'
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4760
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         1997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0719P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                1548
_reflns_number_total             1997
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2584.cif
_cod_data_source_block           I
_cod_database_code               2226840
_cod_database_fobs_code          2226840