((Fluoroformyl)imido)sulfuryl Difluoride, FC(O)NS(O)F2: Structural, Conformational, and Configurational Properties in the Gaseous and Condensed Phases
Roland Boese; Edgardo H. Cutin; Rüdiger Mews; Norma L. Robles; Carlos O. Della Védova; Inorganic Chemistry 44 (2005) 9660–9666; doi:10.1021/ic050808q

data_4310181
_publ_section_title
;
((Fluoroformyl)imido)sulfuryl Difluoride, FC(O)NS(O)F2: Structural,
Conformational, and Configurational Properties in the Gaseous and Condensed
Phases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9660
_journal_page_last               9666
_journal_paper_doi               10.1021/ic050808q
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C F3 N O2 S'
_chemical_formula_weight         147.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.974(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   5.1323(7)
_cell_length_b                   15.942(2)
_cell_length_c                   16.798(2)
_cell_measurement_temperature    163(2)
_cell_volume                     1366.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.685
_diffrn_measured_fraction_theta_max 0.685
_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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5410
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.687
_exptl_crystal_density_diffrn    2.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0054(8)
_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   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0249
_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^+0.4861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                2042
_reflns_number_total             2324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050808qsi20050519_040453.cif
_cod_data_source_block           nsovdv0
_cod_database_code               4310181