Synthesis and Characterization of the SO~2~N~3~^-^, (SO~2~)~2~N~3~^-^ and SO~3~N~3~^-^ Anions
Karl O. Christe; Jerry A. Boatz; Michael Gerken; Ralf Haiges; Stefan Schneider; Thorsten Schroer; Fook S. Tham; Ashwani Vij; Vandana Vij; Ross I. Wagner; William W. Wilson; Inorganic Chemistry 41 (2002) 4275–4285; doi:10.1021/ic020183l

data_4318318
_publ_contact_author
;
        Dr Karl O. Christe
        Propulsion Sciences and Advanced Concepts Division
        Air Force Research Laboratory (AFRL/PRS)
        10 E. Saturn Blvd.
        Edwards AFB
        California 93524
;
_publ_contact_author_email       karl.christe@edwards.af.mil
_publ_contact_author_fax         '661 275 5471'
_publ_contact_author_phone       '661 275 5194'
_publ_section_title
;
 Synthesis and Characterization of the SO~2~N~3~^-^, (SO~2~)~2~N~3~^-^ and
 SO~3~N~3~^-^ Anions
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4275
_journal_page_last               4285
_journal_paper_doi               10.1021/ic020183l
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'Cs2 N6 O5 S2'
_chemical_formula_weight         494.00
_chemical_name_common            'Cesium azidosulfate, cesium azidosulfite'
_chemical_name_systematic
;
   ?
;
_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                 114.958(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.542(2)
_cell_length_b                   6.2189(14)
_cell_length_c                   10.342(2)
_cell_measurement_reflns_used    '90 frames'
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      3.82
_cell_volume                     556.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4658
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.82
_diffrn_standards_decay_%        <1%
_diffrn_standards_interval_time  'start and end of data collection'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    6.939
_exptl_absorpt_correction_T_max  0.5437
_exptl_absorpt_correction_T_min  0.1230
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.837
_refine_diff_density_min         -1.664
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       0.0033(11)
_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   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1437
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0635P)^2^+2.2205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                1348
_reflns_number_total             1437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020183l.cif
_cod_data_source_block           CsSO2N3_CsSO3N3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318318