#------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/27/1502704.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_1502704
loop_
_publ_author_name
'Zeng, Xiaoqing'
'Gerken, Michael'
'Beckers, Helmut'
'Willner, Helge'
_publ_section_title
;
 Anomeric effects in sulfonyl compounds: an experimental and computational
 study of fluorosulfonyl azide, FSO(2)N(3), and trifluoromethylsulfonyl
 azide, CF(3)SO(2)N(3).
;
_journal_issue                   28
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              7624
_journal_page_last               7630
_journal_paper_doi               10.1021/jp103616q
_journal_volume                  114
_journal_year                    2010
_chemical_formula_sum            'C F3 N3 O2 S'
_chemical_formula_weight         175.10
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.130(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.0666(4)
_cell_length_b                   17.0136(10)
_cell_length_c                   7.0041(5)
_cell_measurement_reflns_used    1358
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.3225
_cell_measurement_theta_min      3.0215
_cell_volume                     579.99(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2572
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.39
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0348P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                1028
_reflns_number_total             1342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp103616q_si_003.cif
_cod_data_source_block           mg_21b
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1502704
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
S1 S 0.47740(9) 0.34047(3) 0.87994(6) 0.02672(14) Uani 1 1 d
N1 N 0.7760(3) 0.30038(9) 0.9933(2) 0.0305(4) Uani 1 1 d
N2 N 0.8908(3) 0.33445(9) 1.1577(2) 0.0299(3) Uani 1 1 d
N3 N 1.0088(4) 0.35886(11) 1.3026(2) 0.0446(5) Uani 1 1 d
O1 O 0.3590(3) 0.38032(8) 1.01327(18) 0.0364(3) Uani 1 1 d
O2 O 0.3349(3) 0.28373(8) 0.74344(19) 0.0444(4) Uani 1 1 d
C1 C 0.5820(4) 0.41756(11) 0.7335(3) 0.0337(4) Uani 1 1 d
F1 F 0.6818(3) 0.38709(7) 0.59586(17) 0.0594(4) Uani 1 1 d
F2 F 0.3667(3) 0.46120(7) 0.64910(16) 0.0525(4) Uani 1 1 d
F3 F 0.7715(2) 0.46242(6) 0.85060(17) 0.0470(3) Uani 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0229(2) 0.0245(2) 0.0337(2) -0.00145(19) 0.00922(17) -0.0030(2)
N1 0.0276(8) 0.0271(8) 0.0372(8) -0.0044(7) 0.0096(7) 0.0032(7)
N2 0.0253(8) 0.0327(8) 0.0348(8) 0.0075(7) 0.0136(7) 0.0065(7)
N3 0.0386(10) 0.0613(12) 0.0325(8) 0.0002(9) 0.0073(8) 0.0091(9)
O1 0.0295(7) 0.0410(7) 0.0441(7) 0.0010(6) 0.0192(6) 0.0058(6)
O2 0.0433(8) 0.0378(7) 0.0473(7) -0.0090(6) 0.0046(7) -0.0158(7)
C1 0.0341(10) 0.0281(9) 0.0397(10) 0.0014(8) 0.0118(9) 0.0001(9)
F1 0.0907(11) 0.0496(7) 0.0550(7) 0.0020(6) 0.0487(7) 0.0000(8)
F2 0.0494(8) 0.0485(7) 0.0536(7) 0.0193(6) 0.0046(6) 0.0084(6)
F3 0.0435(7) 0.0295(6) 0.0647(7) 0.0026(5) 0.0094(6) -0.0130(5)
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
O2 S1 O1 123.02(9)
O2 S1 N1 105.80(8)
O1 S1 N1 112.39(7)
O2 S1 C1 106.51(9)
O1 S1 C1 105.56(8)
N1 S1 C1 101.33(9)
N2 N1 S1 111.99(12)
N3 N2 N1 173.52(18)
F1 C1 F2 109.46(15)
F1 C1 F3 108.83(17)
F2 C1 F3 108.79(15)
F1 C1 S1 111.03(13)
F2 C1 S1 108.82(14)
F3 C1 S1 109.87(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 O2 1.4085(13)
S1 O1 1.4153(13)
S1 N1 1.6482(15)
S1 C1 1.832(2)
N1 N2 1.276(2)
N2 N3 1.106(2)
C1 F1 1.313(2)
C1 F2 1.316(2)
C1 F3 1.319(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
O1 S1 N1 N2 -23.74(15)
O2 S1 N1 N2 -160.54(12)
C1 S1 N1 N2 88.49(14)
S1 N1 N2 N3 176.2(16)
loop_
_cod_related_entry_id
_cod_related_entry_code
_cod_related_entry_database
1 9161983 ChemSpider
