data_7005890
_publ_section_title
;
 Structure, bonding, aromaticity and reactivity of Roesky's sulfoxide.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4529
_journal_page_last               4535
_journal_paper_doi               10.1039/b706659g
_journal_year                    2007
_chemical_formula_moiety         'N2 O S3'
_chemical_formula_sum            'N2 O S3'
_chemical_formula_weight         140.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 115.920(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.617(5)
_cell_length_b                   9.230(6)
_cell_length_c                   7.050(5)
_cell_measurement_reflns_used    469
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      36.3168
_cell_measurement_theta_min      3.1929
_cell_volume                     445.8(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_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      93(2)
_diffrn_measured_fraction_theta_full 0.696
_diffrn_measured_fraction_theta_max 0.704
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3792
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.62
_diffrn_reflns_theta_min         6.98
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0300
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         993
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0215
_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)+(0.0394P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                953
_reflns_number_total             993
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_data_source_file    b706659g.txt
_[local]_cod_data_source_block   vmdw2
_[local]_cod_cif_authors_sg_H-M  Cc
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        445.7(5)
_cod_database_code               7005890
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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 0.85274(5) -0.41353(3) 0.20852(6) 0.01522(9) Uani 1 1 d . . .
O1 O 0.6964(2) -0.47701(14) 0.0168(3) 0.0222(3) Uani 1 1 d . . .
S2 S 0.70366(6) -0.25753(4) 0.32809(7) 0.01823(10) Uani 1 1 d . . .
N3 N 0.7217(3) -0.11501(14) 0.1994(3) 0.0212(3) Uani 1 1 d . . .
S4 S 0.86797(7) -0.12615(4) 0.09793(8) 0.02218(11) Uani 1 1 d . . .
N5 N 0.9605(2) -0.28326(17) 0.1395(3) 0.0213(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 0.01545(16) 0.01408(14) 0.0165(2) -0.00036(11) 0.00734(16) 0.00119(11)
O1 0.0225(6) 0.0218(5) 0.0216(8) -0.0063(4) 0.0088(6) -0.0023(4)
S2 0.02048(19) 0.01841(14) 0.0187(2) -0.00120(13) 0.01123(19) 0.00228(12)
N3 0.0202(6) 0.0146(5) 0.0240(10) 0.0000(5) 0.0053(7) 0.0022(4)
S4 0.01977(19) 0.01970(16) 0.0243(3) 0.00643(15) 0.00704(19) -0.00375(13)
N5 0.0180(7) 0.0244(5) 0.0248(10) 0.0038(6) 0.0125(7) 0.0003(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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 N5 109.05(10) . . ?
O1 S1 S2 105.30(7) . . ?
N5 S1 S2 92.43(7) . . ?
N3 S2 S1 97.49(7) . . ?
S4 N3 S2 116.63(9) . . ?
N3 S4 N5 108.85(8) . . ?
S4 N5 S1 119.03(10) . . ?
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 1.4769(17) . ?
S1 N5 1.6447(16) . ?
S1 S2 2.2158(9) . ?
S2 N3 1.6372(18) . ?
N3 S4 1.5689(19) . ?
S4 N5 1.5827(18) . ?
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 S2 N3 -90.40(10) . . . . ?
N5 S1 S2 N3 20.11(10) . . . . ?
S1 S2 N3 S4 -14.31(12) . . . . ?
S2 N3 S4 N5 2.39(15) . . . . ?
N3 S4 N5 S1 17.43(15) . . . . ?
O1 S1 N5 S4 84.44(14) . . . . ?
S2 S1 N5 S4 -22.66(12) . . . . ?
