Nitrogen-rich nitroguanidyl-functionalized tetrazolate energetic salts.
Wang, Ruihu; Guo, Yong; Zeng, Zhuo; Shreeve, Jean'ne M; Chemical communications (Cambridge, England) 34 (2009) 2697–2699; doi:10.1039/b823157e

data_7104405
_publ_section_title
;
 Nitrogen-rich nitroguanidyl-functionalized tetrazolate energetic
 salts.
;
_journal_issue                   19
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2697
_journal_page_last               2699
_journal_paper_doi               10.1039/b823157e
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C4 H8 N7 O2 1+, C2 H3 N8 O2 1-, H2 O1'
_chemical_formula_sum            'C6 H13 N15 O5'
_chemical_formula_weight         375.31
_chemical_name_common
;
5-(nitroimino)hexahydroimidazo(4,5)imidazol-2-iminium 5-(2-
nitroguanidino)tetrazol-1-ide hydrate
;
_chemical_name_systematic
;
5-(nitroimino)hexahydroimidazo[4,5]imidazol-2-iminium
5-(2-nitroguanidino)tetrazol-1-ide hydrate
;
_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_date             2008-07-31
_audit_creation_method           'from SHELXTL CIF, local template and enCIFer'
_cell_angle_alpha                102.566(2)
_cell_angle_beta                 98.514(2)
_cell_angle_gamma                108.446(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2741(4)
_cell_length_b                   8.4920(4)
_cell_length_c                   11.3507(8)
_cell_measurement_reflns_used    4558
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.287
_cell_measurement_theta_min      2.667
_cell_volume                     717.90(7)
_computing_cell_refinement       'Bruker APEX2 v2.1-0 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 v2.1-0 (Bruker, 2006)'
_computing_data_reduction
;
Bruker SAINT v7.34A (Bruker, 2002), Bruker XPREP v6.12 (Bruker, 2001)
;
_computing_molecular_graphics    'Bruker SHELXTL v6.12 (Bruker, 2000b)'
_computing_publication_material  'Bruker SHELXTL v6.12 (Bruker, 2000b)'
_computing_structure_refinement  'Bruker SHELXTL v6.12 (Bruker, 2000b)'
_computing_structure_solution    'Bruker SHELXTL v6.12 (Bruker, 2000b)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_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  0.0124
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7955
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2004/1 (Bruker, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.3439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                3173
_reflns_number_total             3522
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b823157e.txt
_cod_data_source_block           shrv07
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104405