#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/17/7051751.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_7051751
loop_
_publ_author_name
'Altamura, Maria'
'Fedi, Valentina'
'Giannotti, Danilo'
'Paoli, Paola'
'Rossi, Patrizia'
_publ_section_title
;
 Privileged structures: synthesis and structural investigations on
 tricyclic sulfonamides
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2219
_journal_paper_doi               10.1039/b9nj00279k
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C12 H9 N O4 S2'
_chemical_formula_weight         295.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.816(9)
_cell_angle_beta                 97.338(9)
_cell_angle_gamma                119.11(2)
_cell_formula_units_Z            2
_cell_length_a                   8.050(3)
_cell_length_b                   8.123(3)
_cell_length_c                   11.287(6)
_cell_measurement_temperature    298
_cell_volume                     608.5(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_molecular_graphics    'ORTEP-3 (Farruggia, 1997)'
_computing_publication_material  'PARST97 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.727
_diffrn_measured_fraction_theta_max 0.727
_diffrn_measurement_device_type  'Xcalibur3 4 circles diffractometer'
_diffrn_measurement_method       'intensity from ω scans'
_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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.3093
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3621
_diffrn_reflns_theta_full        25.87
_diffrn_reflns_theta_max         25.87
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.792
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.792
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.0567
_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)+(0.0517P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                657
_reflns_number_total             1709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00279k.txt
_cod_data_source_block           14a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051751
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.8292(3) 1.0054(2) 0.70063(19) 0.0464(6) Uani 1 1 d . . .
S2 S 0.6732(3) 0.6373(3) 0.85550(16) 0.0374(6) Uani 1 1 d . . .
O1 O 1.0359(6) 1.1392(5) 0.7244(4) 0.0516(15) Uani 1 1 d . . .
O2 O 0.6932(6) 1.0172(6) 0.6109(4) 0.0503(13) Uani 1 1 d . . .
O3 O 0.8590(6) 0.7831(6) 0.9470(4) 0.0441(13) Uani 1 1 d . . .
O4 O 0.5707(6) 0.4437(5) 0.8671(4) 0.0450(13) Uani 1 1 d . . .
N1 N 0.7793(9) 1.0381(8) 0.8324(5) 0.0355(17) Uani 1 1 d . . .
C1 C 0.7858(8) 0.7636(9) 0.6456(6) 0.0293(17) Uani 1 1 d . . .
C2 C 0.7184(8) 0.6127(9) 0.7043(5) 0.0262(17) Uani 1 1 d . . .
C3 C 0.6897(8) 0.4323(9) 0.6424(7) 0.0379(19) Uani 1 1 d . . .
H3 H 0.6430 0.3312 0.6790 0.046 Uiso 1 1 calc R . .
C4 C 0.7289(8) 0.3982(10) 0.5268(7) 0.043(2) Uani 1 1 d . . .
H4 H 0.7080 0.2750 0.4869 0.052 Uiso 1 1 calc R . .
C5 C 0.7969(9) 0.5420(11) 0.4722(6) 0.041(2) Uani 1 1 d . . .
H5 H 0.8284 0.5212 0.3963 0.049 Uiso 1 1 calc R . .
C6 C 0.8191(8) 0.7199(10) 0.5300(7) 0.041(2) Uani 1 1 d . . .
H6 H 0.8587 0.8158 0.4890 0.050 Uiso 1 1 calc R . .
C7 C 0.5760(9) 0.9140(9) 0.8375(5) 0.0282(17) Uani 1 1 d . . .
C8 C 0.5148(9) 0.7272(9) 0.8547(5) 0.0333(17) Uani 1 1 d . . .
C9 C 0.3218(9) 0.6087(9) 0.8639(5) 0.0344(19) Uani 1 1 d . . .
H9 H 0.2772 0.4829 0.8713 0.041 Uiso 1 1 calc R . .
C10 C 0.2011(9) 0.6829(10) 0.8618(5) 0.0396(19) Uani 1 1 d . . .
H10 H 0.0748 0.6088 0.8711 0.048 Uiso 1 1 calc R . .
C11 C 0.2643(10) 0.8640(10) 0.8462(6) 0.0416(19) Uani 1 1 d . . .
H11 H 0.1782 0.9094 0.8419 0.050 Uiso 1 1 calc R . .
C12 C 0.4534(10) 0.9821(9) 0.8367(5) 0.0351(18) Uani 1 1 d . . .
H12 H 0.4956 1.1077 0.8298 0.042 Uiso 1 1 calc R . .
H1N H 0.889(9) 1.071(9) 0.876(6) 0.06(3) Uiso 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'
H H 0.0000 0.0000 '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'
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 O2 119.5(3) . . ?
O1 S1 N1 106.1(3) . . ?
O2 S1 N1 107.6(3) . . ?
O1 S1 C1 106.5(3) . . ?
O2 S1 C1 106.6(3) . . ?
N1 S1 C1 110.3(3) . . ?
O4 S2 O3 117.8(3) . . ?
O4 S2 C8 108.3(3) . . ?
O3 S2 C8 109.2(3) . . ?
O4 S2 C2 107.0(3) . . ?
O3 S2 C2 107.8(3) . . ?
C8 S2 C2 106.2(3) . . ?
C7 N1 S1 118.4(4) . . ?
C6 C1 C2 117.5(6) . . ?
C6 C1 S1 114.3(6) . . ?
C2 C1 S1 128.2(5) . . ?
C3 C2 C1 118.3(6) . . ?
C3 C2 S2 116.1(5) . . ?
C1 C2 S2 125.6(5) . . ?
C2 C3 C4 121.5(6) . . ?
C5 C4 C3 120.4(6) . . ?
C4 C5 C6 119.0(7) . . ?
C5 C6 C1 123.2(7) . . ?
C12 C7 C8 120.0(6) . . ?
C12 C7 N1 120.9(6) . . ?
C8 C7 N1 118.9(6) . . ?
C9 C8 C7 119.7(6) . . ?
C9 C8 S2 120.0(5) . . ?
C7 C8 S2 120.3(5) . . ?
C10 C9 C8 118.5(6) . . ?
C11 C10 C9 120.6(6) . . ?
C10 C11 C12 121.5(7) . . ?
C7 C12 C11 119.6(7) . . ?
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 1.424(4) . ?
S1 O2 1.446(5) . ?
S1 N1 1.594(5) . ?
S1 C1 1.773(6) . ?
S2 O4 1.421(4) . ?
S2 O3 1.445(4) . ?
S2 C8 1.751(6) . ?
S2 C2 1.781(6) . ?
N1 C7 1.463(7) . ?
C1 C6 1.376(8) . ?
C1 C2 1.420(8) . ?
C2 C3 1.378(7) . ?
C3 C4 1.386(8) . ?
C4 C5 1.343(8) . ?
C5 C6 1.371(7) . ?
C7 C12 1.346(8) . ?
C7 C8 1.414(8) . ?
C8 C9 1.407(7) . ?
C9 C10 1.370(8) . ?
C10 C11 1.362(8) . ?
C11 C12 1.383(8) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652905
