Molecular and Crystal Structure of a New High Energy Density Material: Aminoguanidinium-styphnate, [H2NNHC(NH2)2]2[C6HO2(NO2)3]
Deblitz, Raik; Hrib, Cristian G.; Plenikowski, Georg; Edelmann, Frank T.; Crystals 2 (2012) 34–42; doi:10.3390/cryst2010034

data_1508373
_publ_section_title
;
 Molecular and Crystal Structure of a New High Energy Density Material:
 Aminoguanidinium-styphnate, [H2NNHC(NH2)2]2[C6HO2(NO2)3]
;
_journal_issue                   1
_journal_name_full               Crystals
_journal_page_first              34
_journal_page_last               42
_journal_paper_doi               10.3390/cryst2010034
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C8 H15 N11 O8'
_chemical_formula_weight         393.31
_chemical_name_systematic
; 
 ? 
;
_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                113.212(4)
_cell_angle_beta                 90.579(3)
_cell_angle_gamma                99.815(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7224(3)
_cell_length_b                   10.7473(4)
_cell_length_c                   11.9604(5)
_cell_measurement_reflns_used    448
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5246
_cell_measurement_theta_min      3.0779
_cell_volume                     779.68(6)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12676
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3857
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                2499
_reflns_number_total             3857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C8H15N11O8_crystals-02-00034-s001_P-1_DC117.cif
_cod_data_source_block           magd09_chateigner_1508373
_cod_database_code               1508373