Synthesis and Characterization of Sulfuryl Diazide, O2S(N3)2
Xiaoqing Zeng; Helmut Beckers; Eduard Bernhardt; Helge Willner; Inorganic Chemistry 50 (2011) 8679–8684; doi:10.1021/ic201294b

data_4326199
_publ_section_title
;
 Synthesis and Characterization of Sulfuryl Diazide, O2S(N3)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8679
_journal_page_last               8684
_journal_paper_doi               10.1021/ic201294b
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'N6 O2 S'
_chemical_formula_weight         148.12
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 111.819(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.3405(7)
_cell_length_b                   5.41599(10)
_cell_length_c                   17.2915(4)
_cell_measurement_temperature    150(2)
_cell_volume                     2116.20(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.866
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7821
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         29.32
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_F_000             1184
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0046(3)
_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   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0417P)^2^+0.8012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                2363
_reflns_number_total             2509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201294b_si_002.cif
_cod_data_source_block           exp_1565
_cod_original_cell_volume        2116.21(9)
_cod_database_code               4326199