Pentafluorosulfanylnitramide Salts
Michael E. Sitzmann; Richard Gilardi; Ray J. Butcher; William M. Koppes; Alfred G. Stern; Joseph S. Thrasher; Nirupam J. Trivedi; Zhen-Yu Yang; Inorganic Chemistry 39 (2000) 843–850; doi:10.1021/ic991281i

data_4300226
_publ_contact_author
;
      Richard Gilardi
      Laboratory for the Structure of Matter
      The Naval Research Laboratory, Code 6030
      Washington, D. C. ; USA 20375-5341
;
_publ_contact_author_email       gilardi@nrl.navy.mil
_publ_contact_author_fax         '202 767 6874'
_publ_contact_author_phone       '202 404 2135'
_publ_section_title
;
Pentafluorosulfanylnitramide Salts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              843
_journal_page_last               850
_journal_paper_doi               10.1021/ic991281i
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'F5 H4 N3 O2 S'
_chemical_formula_weight         205.12
_chemical_melting_point          366
_chemical_name_systematic
;
 Ammonium Pentafluorosulfanylnitramide
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 101.055(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.3534(4)
_cell_length_b                   5.5989(4)
_cell_length_c                   10.5851(9)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      37.07
_cell_measurement_theta_min      8.45
_cell_volume                     311.38(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            699
_diffrn_reflns_theta_full        57.46
_diffrn_reflns_theta_max         57.46
_diffrn_reflns_theta_min         4.26
_diffrn_standards_decay_%        5.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.517
_exptl_absorpt_correction_T_max  0.8458
_exptl_absorpt_correction_T_min  0.3617
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   na
_exptl_crystal_colour            clear_colorless
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irr._plate
_exptl_crystal_F_000             204
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .03
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.001(4)
_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   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         464
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0988P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                406
_reflns_number_total             464
_reflns_threshold_expression     >2sigma(I)
_cod_original_formula_sum        'H4 F5 N3 O2 S'
_cod_database_code               4300226