Crystal structure of the high-energy-density material guanylurea dipicrylamide
Deblitz, Raik; Hrib, Cristian G.; Hilfert, Liane; Edelmann, Frank T.; Acta Crystallographica Section E 70 (2014) 111–114; doi:10.1107/S1600536814017164

data_2239812
_publ_section_title
;
 Crystal structure of the high-energy-density material guanylurea
 dipicrylamide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              111
_journal_page_last               114
_journal_paper_doi               10.1107/S1600536814017164
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C2 H7 N4 O +, C12 H4 N7 O12 -'
_chemical_formula_moiety         'C2 H7 N4 O +, C12 H4 N7 O12 -'
_chemical_formula_sum            'C14 H11 N11 O13'
_chemical_formula_weight         541.34
_chemical_name_systematic
;
1-Carbamoylguanidinium bis(2,4,6-trinitrophenyl)azanide
;
_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                87.79(3)
_cell_angle_beta                 76.18(3)
_cell_angle_gamma                77.59(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9764(16)
_cell_length_b                   8.6658(17)
_cell_length_c                   15.278(3)
_cell_measurement_reflns_used    15866
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.40
_cell_volume                     1001.4(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12316
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
[the interpolation procedure of Dwiggins (1975) is used with some
modification]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_size_rad          0.4000
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0535P)^2^+0.3153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                4600
_reflns_number_total             5347
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2596sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1001.4(3)
_cod_database_code               2239812
_cod_database_fobs_code          2239812