The energetic double salt nitroguanidinium nitrate–guanidinium nitrate (1/1)
Steinhauser, Georg; Crawford, Margaret-Jane; Darwich, Chaza; Klapötke, Thomas M.; Miró Sabaté, Carles; Welch, Jan M.; Acta Crystallographica Section E 63 (2007) o3100–o3101; doi:10.1107/S1600536807026451

data_2214343
_publ_section_title
;
 The energetic double salt nitroguanidinium nitrate--guanidinium
 nitrate (1/1)
;
_journal_coeditor_code           NC2037
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3100
_journal_page_last               o3101
_journal_paper_doi               10.1107/S1600536807026451
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C H5 N4 O2 +, C H6 N3 +, 2N O3 -'
_chemical_formula_moiety         'C H5 N4 O2 +, C H6 N3 +, 2(N O3 -)'
_chemical_formula_sum            'C2 H11 N9 O8'
_chemical_formula_weight         289.165
_chemical_name_systematic
;
nitroguanidinium nitrate--guanidinium nitrate (1/1)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.623(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7337(11)
_cell_length_b                   6.9096(6)
_cell_length_c                   13.7852(13)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9984
_cell_measurement_theta_min      4.1013
_cell_volume                     1093.6(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  'SHELXL97 and ORTEP-3'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur3 CCD area-detector'
_diffrn_measurement_method       'omega scan'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4546
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.9704
_exptl_absorpt_correction_T_min  0.8935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2006 or???2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         1586
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0275P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                1116
_reflns_number_total             1586
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nc2037.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2214343
_cod_database_fobs_code          2214343