Structure, bonding, aromaticity and reactivity of Roesky's sulfoxide.
Tersago, Karla; Matuska, Vit; Van Alsenoy, Christian; Slawin, Alexandra M. Z.; Woollins, J. Derek; Blockhuys, Frank; Dalton transactions (Cambridge, England : 2003)  (2007) 4529–4535; doi:10.1039/b706659g

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       '\w 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/[\s^2^(Fo^2^)+(0.0394P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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)
_cod_data_source_file            b706659g.txt
_cod_data_source_block           vmdw2
_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_original_sg_symbol_H-M      Cc
_cod_database_code               7005890