Liquid Azide Salts
Stefan Schneider; Tommy Hawkins; Michael Rosander; Jeffrey Mills; Adam Brand; Leslie Hudgens; Greg Warmoth; Ashwani Vij; Inorganic Chemistry 47 (2008) 3617–3624; doi:10.1021/ic702068r

data_4304549
_publ_contact_author_address
;10 East Saturn Blvd, Bldg. 8451
Edwards Air Force Base, CA 93524
;
_publ_contact_author_email       stefan.schneider@edwards.af.mil
_publ_contact_author_name        'Stefan Schneider'
_publ_section_title
;
Liquid Azide Salts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3617
_journal_page_last               3624
_journal_paper_doi               10.1021/ic702068r
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'Chemical Synthesis'
_chemical_formula_moiety         'C3H7N4+ N3-'
_chemical_formula_sum            'C3 H7 N7'
_chemical_formula_weight         141.16
_chemical_melting_point          323
_chemical_name_common            'Methylaminotriazolium azide'
_chemical_name_systematic        '?1-amino-3-methyl-1,2,3-triazolium azide '
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.385(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   11.453(3)
_cell_length_b                   5.5310(13)
_cell_length_c                   15.252(4)
_cell_measurement_reflns_used    9035
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.68
_cell_volume                     961.9(4)
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9035
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         2.68
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker APEX SMART CCD'
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             444
_exptl_crystal_recrystallization_method
'solvent evaporation using acetonitrile '
_exptl_crystal_size_max          0.97
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         1762
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0575P)^2^+0.2056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                1620
_reflns_number_total             1762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702068r-file003_2.cif
_cod_data_source_block           1b
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4304549