Reactions of (Carbonylimido)sulfur(IV) Derivatives with TAS-Fluoride, (Me2N)3S+Me3SiF2-
Enno Lork; Detlef Viets; Rüdiger Mews; Heinz Oberhammer; Inorganic Chemistry 39 (2000) 4838–4842; doi:10.1021/ic0002824

data_4321450
_publ_section_title
;
 Reactions of (Carbonylimido)sulfur(IV) Derivatives with TAS-Fluoride,
 (Me2N)3S+Me3SiF2-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4838
_journal_page_last               4842
_journal_paper_doi               10.1021/ic0002824
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C8 H18 F6 N4 O S2'
_chemical_formula_weight         364.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 100.110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.844(2)
_cell_length_b                   8.6680(10)
_cell_length_c                   16.216(2)
_cell_measurement_reflns_used    81
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.523
_cell_measurement_theta_min      2.605
_cell_volume                     3161.1(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.1178
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6604
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        'random variation +/-2.0'
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.8890
_exptl_absorpt_correction_T_min  0.8244
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         5501
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2088
_refine_ls_wR_factor_ref         0.2540
_reflns_number_gt                3363
_reflns_number_total             5501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0002824.cif
_cod_data_source_block           vd25
_cod_database_code               4321450