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_4304548
_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_formula_moiety         'C4H8BrN4+ Br-'
_chemical_formula_sum            'C4 H8 Br2 N4'
_chemical_formula_weight         271.96
_chemical_melting_point          404
_chemical_name_common            'bromoethyl-4AT bromide'
_chemical_name_systematic
'1-(2-bromoethyl)-4-amino-1,2,4-triazolium bromide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.231(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5313(19)
_cell_length_b                   5.5402(9)
_cell_length_c                   13.941(2)
_cell_measurement_reflns_used    9604
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.03
_cell_volume                     855.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9604
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    9.416
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0343P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                1805
_reflns_number_total             2057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702068r-file003_1.cif
_cod_data_source_block           sad
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4304548