Crystal structures of the three closely related compounds: bis[(1<i>H</i>-tetrazol-5-yl)methyl]nitramide, triaminoguanidinium 5-({[(1<i>H</i>-tetrazol-5-yl)methyl](nitro)amino}methyl)tetrazol-1-ide, and diammonium bis[(tetrazol-1-id-5-yl)methyl]nitramide monohydrate
Mitchell, Lauren A.; Imler, Gregory H.; Parrish, Damon A.; Deschamps, Jeffrey R.; Leonard, Philip W.; Chavez, David E.; Acta Crystallographica Section E 73 (2017) 1056–1061; doi:10.1107/S2056989017008817

data_2242195
_publ_section_title
;
 Crystal structures of the three closely related compounds:
 bis[(1<i>H</i>-tetrazol-5-yl)methyl]nitramide, triaminoguanidinium
 5-({[(1<i>H</i>-tetrazol-5-yl)methyl](nitro)amino}methyl)tetrazol-1-ide,
 and diammonium bis[(tetrazol-1-id-5-yl)methyl]nitramide monohydrate
;
_journal_coeditor_code           LH5843
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1056
_journal_page_last               1061
_journal_paper_doi               10.1107/S2056989017008817
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '2N H4 +, C4 H4 N10 O2 2-, H2 O'
_chemical_formula_moiety         '2(H4 N +), C4 H4 N10 O2 2-, H2 O'
_chemical_formula_sum            'C4 H14 N12 O3'
_chemical_formula_weight         278.27
_chemical_name_systematic
;
Diammonium bis[(tetrazol-1-id-5-yl)methyl]nitramide monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                85.564(4)
_cell_angle_beta                 85.555(4)
_cell_angle_gamma                65.007(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5893(11)
_cell_length_b                   7.6077(11)
_cell_length_c                   11.2319(15)
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      2.96
_cell_volume                     585.29(14)
_computing_cell_refinement
;
APEX2 (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008) and XPREP (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) within WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f 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  0.0574
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38379
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.292
_diffrn_reflns_theta_min         1.821
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       irregular
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.632
_exptl_crystal_size_min          0.239
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+0.0988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                3000
_reflns_number_total             3178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5843sup1.cif
_cod_data_source_block           III
_cod_database_code               2242195
_cod_database_fobs_code          2242195
_shelx_estimated_absorpt_t_min   0.907
_shelx_estimated_absorpt_t_max   0.969
_shelx_hkl_checksum              38026
_shelx_res_checksum              52438