#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:54:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180114 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/12/7101262.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_7101262
loop_
_publ_author_name
'Alexander V. Leontiev'
'H. V. Rasika Dias'
'Dmitry M. Rudkevich'
_publ_section_title
'Sulfamides and sulfamide polymers directly from sulfur dioxide'
_journal_issue                   27
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b605063h
_journal_year                    2006
_chemical_formula_sum            'C24 H30 N4 O6 S2'
_chemical_formula_weight         534.64
_chemical_name_common            C18H18N4S2O4.2(acetone)
_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                 101.1520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8506(6)
_cell_length_b                   9.9988(7)
_cell_length_c                   15.2627(11)
_cell_measurement_reflns_used    6204
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.35
_cell_volume                     1325.17(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9052
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_correction_T_min  0.9126
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpipe
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0362
_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)+(0.0507P)²+0.5786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                2278
_reflns_number_total             2571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605063h.txt
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7101262
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
S S 0.92603(4) 0.36085(4) 0.23372(2) 0.02047(14) Uani 1 1 d .
N1 N 0.74722(16) 0.34529(14) 0.18592(9) 0.0233(3) Uani 1 1 d .
N2 N 1.00342(15) 0.47960(14) 0.18483(8) 0.0201(3) Uani 1 1 d .
O1 O 0.93790(13) 0.40608(12) 0.32363(7) 0.0254(3) Uani 1 1 d .
O2 O 0.99478(13) 0.23535(11) 0.21786(7) 0.0265(3) Uani 1 1 d .
O3 O 0.29510(18) 0.64444(12) 0.44926(9) 0.0440(4) Uani 1 1 d .
C1 C 0.63625(18) 0.44969(16) 0.17541(10) 0.0219(3) Uani 1 1 d .
C2 C 0.50547(19) 0.43342(17) 0.10914(11) 0.0272(4) Uani 1 1 d .
H2A H 0.4947 0.3561 0.0723 0.033 Uiso 1 1 calc R
C3 C 0.39123(19) 0.52981(19) 0.09693(12) 0.0325(4) Uani 1 1 d .
H3 H 0.3022 0.5183 0.0515 0.039 Uiso 1 1 calc R
C4 C 0.4054(2) 0.64284(18) 0.15028(12) 0.0319(4) Uani 1 1 d .
H4 H 0.3264 0.7086 0.1421 0.038 Uiso 1 1 calc R
C5 C 0.5362(2) 0.65869(17) 0.21573(11) 0.0284(4) Uani 1 1 d .
H5 H 0.5467 0.7364 0.2523 0.034 Uiso 1 1 calc R
C6 C 0.65238(19) 0.56349(16) 0.22906(10) 0.0243(3) Uani 1 1 d .
H6 H 0.7417 0.5757 0.2741 0.029 Uiso 1 1 calc R
C7 C 0.99799(16) 0.48707(15) 0.09086(9) 0.0181(3) Uani 1 1 d .
C8 C 1.00349(17) 0.37333(15) 0.03859(10) 0.0203(3) Uani 1 1 d .
H8 H 1.0058 0.2869 0.0646 0.024 Uiso 1 1 calc R
C9 C 0.99438(17) 0.61260(15) 0.05184(10) 0.0200(3) Uani 1 1 d .
H9 H 0.9904 0.6901 0.0874 0.024 Uiso 1 1 calc R
C10 C 0.29084(19) 0.52346(17) 0.44541(11) 0.0271(4) Uani 1 1 d .
C11 C 0.3412(2) 0.4472(2) 0.37220(13) 0.0412(5) Uani 1 1 d .
H11A H 0.3613 0.5095 0.3262 0.062 Uiso 1 1 calc R
H11B H 0.2599 0.3845 0.3458 0.062 Uiso 1 1 calc R
H11C H 0.4354 0.3974 0.3964 0.062 Uiso 1 1 calc R
C12 C 0.2341(3) 0.4448(2) 0.51554(13) 0.0416(5) Uani 1 1 d .
H12A H 0.2208 0.5043 0.5645 0.062 Uiso 1 1 calc R
H12B H 0.3091 0.3749 0.5385 0.062 Uiso 1 1 calc R
H12C H 0.1352 0.4033 0.4897 0.062 Uiso 1 1 calc R
H1 H 0.732(3) 0.286(2) 0.1495(15) 0.044(6) Uiso 1 1 d .
H2 H 1.005(2) 0.5458(19) 0.2104(12) 0.023(5) 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
O1 S O2 118.93(7) . .
O1 S N1 110.33(7) . .
O2 S N1 104.45(7) . .
O1 S N2 104.52(7) . .
O2 S N2 109.37(7) . .
N1 S N2 109.04(7) . .
C1 N1 S 125.10(12) . .
C1 N1 H1 116.3(16) . .
S N1 H1 113.5(16) . .
C7 N2 S 124.40(11) . .
C7 N2 H2 117.3(14) . .
S N2 H2 111.7(14) . .
C2 C1 C6 119.93(15) . .
C2 C1 N1 117.11(14) . .
C6 C1 N1 122.94(15) . .
C3 C2 C1 120.00(16) . .
C3 C2 H2A 120.0 . .
C1 C2 H2A 120.0 . .
C2 C3 C4 120.60(16) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 119.07(16) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 C6 121.34(16) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C5 C6 C1 119.06(16) . .
C5 C6 H6 120.5 . .
C1 C6 H6 120.5 . .
C9 C7 C8 119.51(13) . .
C9 C7 N2 118.18(13) . .
C8 C7 N2 122.25(13) . .
C9 C8 C7 119.57(14) 3_765 .
C9 C8 H8 120.2 3_765 .
C7 C8 H8 120.2 . .
C7 C9 C8 120.93(14) . 3_765
C7 C9 H9 119.5 . .
C8 C9 H9 119.5 3_765 .
O3 C10 C11 122.43(17) . .
O3 C10 C12 120.24(17) . .
C11 C10 C12 117.32(16) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S O1 1.4292(11) .
S O2 1.4355(11) .
S N1 1.6170(15) .
S N2 1.6228(13) .
N1 C1 1.421(2) .
N1 H1 0.80(2) .
N2 C7 1.4278(18) .
N2 H2 0.767(19) .
O3 C10 1.211(2) .
C1 C2 1.392(2) .
C1 C6 1.393(2) .
C2 C3 1.383(2) .
C2 H2A 0.9500 .
C3 C4 1.384(3) .
C3 H3 0.9500 .
C4 C5 1.384(3) .
C4 H4 0.9500 .
C5 C6 1.387(2) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C9 1.387(2) .
C7 C8 1.395(2) .
C8 C9 1.391(2) 3_765
C8 H8 0.9500 .
C9 C8 1.391(2) 3_765
C9 H9 0.9500 .
C10 C11 1.490(2) .
C10 C12 1.492(2) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
