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#$Date: 2016-03-23 01:25:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179140 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/01/4310181.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4310181
loop_
_publ_author_name
'Roland Boese'
'Edgardo H. Cutin'
'Rüdiger Mews'
'Norma L. Robles'
'Carlos O. Della Védova'
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0417P)²+0.4861P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.39857(12) 0.15538(3) 0.03373(3) 0.03108(18) Uani 1 1 d . . .
S2 S 0.20821(12) 0.10610(2) 0.43031(2) 0.02861(18) Uani 1 1 d . . .
S3 S 1.03218(12) -0.14980(3) 0.30567(3) 0.03366(19) Uani 1 1 d . . .
O1 O 0.2138(4) 0.19138(9) 0.07810(8) 0.0435(4) Uani 1 1 d . . .
O2 O 0.8087(4) 0.11766(9) -0.07149(9) 0.0425(4) Uani 1 1 d . . .
O3 O 0.0011(4) 0.14753(9) 0.46013(9) 0.0424(4) Uani 1 1 d . . .
O4 O 0.6367(4) 0.04114(10) 0.34531(10) 0.0497(5) Uani 1 1 d . . .
O5 O 1.2238(4) -0.18115(11) 0.36214(10) 0.0535(5) Uani 1 1 d . . .
O6 O 0.7121(4) -0.06326(11) 0.17486(9) 0.0489(5) Uani 1 1 d . . .
N1 N 0.4606(4) 0.20029(9) -0.04013(9) 0.0321(5) Uani 1 1 d . . .
N2 N 0.2747(4) 0.12754(10) 0.34863(8) 0.0325(5) Uani 1 1 d . . .
N3 N 1.0959(4) -0.07291(10) 0.26093(9) 0.0334(5) Uani 1 1 d . . .
F1 F 0.3261(3) 0.06490(6) 0.01569(8) 0.0462(4) Uani 1 1 d . . .
F2 F 0.6463(3) 0.13581(9) 0.08796(7) 0.0525(4) Uani 1 1 d . . .
F3 F 0.6531(3) 0.22044(8) -0.14889(7) 0.0517(4) Uani 1 1 d . . .
F4 F 0.4467(3) 0.11042(7) 0.49179(6) 0.0405(4) Uani 1 1 d . . .
F5 F 0.1697(3) 0.01144(6) 0.43873(7) 0.0430(4) Uani 1 1 d . . .
F6 F 0.5077(4) 0.12640(11) 0.24718(8) 0.0693(5) Uani 1 1 d . . .
F7 F 0.7817(3) -0.13824(8) 0.34484(8) 0.0513(4) Uani 1 1 d . . .
F8 F 0.9274(3) -0.21969(8) 0.25032(8) 0.0558(4) Uani 1 1 d . . .
F9 F 1.0217(3) 0.03074(8) 0.17652(8) 0.0563(4) Uani 1 1 d . . .
C1 C 0.6561(5) 0.17221(12) -0.08366(11) 0.0336(6) Uani 1 1 d . . .
C2 C 0.4875(5) 0.09207(14) 0.31826(11) 0.0391(6) Uani 1 1 d . . .
C3 C 0.9176(6) -0.03963(12) 0.20185(11) 0.0368(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 117.61(9) . . ?
O1 S1 F1 109.51(9) . . ?
N1 S1 F1 111.08(8) . . ?
O1 S1 F2 109.81(9) . . ?
N1 S1 F2 111.04(10) . . ?
F1 S1 F2 95.60(8) . . ?
O3 S2 N2 118.75(10) . . ?
O3 S2 F4 109.04(9) . . ?
N2 S2 F4 111.77(10) . . ?
O3 S2 F5 108.94(9) . . ?
N2 S2 F5 110.86(8) . . ?
F4 S2 F5 94.86(7) . . ?
O5 S3 N3 117.63(11) . . ?
O5 S3 F8 109.64(10) . . ?
N3 S3 F8 112.21(8) . . ?
O5 S3 F7 108.67(10) . . ?
N3 S3 F7 111.06(9) . . ?
F8 S3 F7 95.34(9) . . ?
C1 N1 S1 121.01(13) . . ?
C2 N2 S2 121.01(15) . . ?
C3 N3 S3 120.87(16) . . ?
O2 C1 F3 121.3(2) . . ?
O2 C1 N1 131.18(18) . . ?
F3 C1 N1 107.54(17) . . ?
O4 C2 F6 121.6(2) . . ?
O4 C2 N2 130.7(2) . . ?
F6 C2 N2 107.7(2) . . ?
O6 C3 F9 121.6(2) . . ?
O6 C3 N3 131.2(2) . . ?
F9 C3 N3 107.2(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.3895(16) . ?
S1 N1 1.4952(15) . ?
S1 F1 1.5125(12) . ?
S1 F2 1.5175(15) . ?
S2 O3 1.3885(17) . ?
S2 N2 1.4876(15) . ?
S2 F4 1.5185(14) . ?
S2 F5 1.5304(11) . ?
S3 O5 1.3865(18) . ?
S3 N3 1.4919(16) . ?
S3 F8 1.5137(12) . ?
S3 F7 1.5149(16) . ?
O2 C1 1.174(3) . ?
O4 C2 1.175(3) . ?
O6 C3 1.167(3) . ?
N1 C1 1.376(3) . ?
N2 C2 1.374(3) . ?
N3 C3 1.384(3) . ?
F3 C1 1.337(2) . ?
F6 C2 1.327(2) . ?
F9 C3 1.331(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 N1 C1 174.77(16) . . . . ?
F1 S1 N1 C1 -57.97(19) . . . . ?
F2 S1 N1 C1 47.12(19) . . . . ?
O3 S2 N2 C2 176.03(15) . . . . ?
F4 S2 N2 C2 47.74(18) . . . . ?
F5 S2 N2 C2 -56.72(19) . . . . ?
O5 S3 N3 C3 177.86(15) . . . . ?
F8 S3 N3 C3 49.29(18) . . . . ?
F7 S3 N3 C3 -56.07(17) . . . . ?
S1 N1 C1 O2 -5.2(3) . . . . ?
S1 N1 C1 F3 175.38(14) . . . . ?
S2 N2 C2 O4 3.3(3) . . . . ?
S2 N2 C2 F6 -176.20(14) . . . . ?
S3 N3 C3 O6 -3.9(3) . . . . ?
S3 N3 C3 F9 176.27(13) . . . . ?
