#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/24/8102431.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_8102431
loop_
_publ_author_name
'Xiao-Qing Cai'
'Ai-Li Liu'
'Xiao-Wei Yan'
'Ke-Jian Zhao'
'Mei-Rong Li'
'Xiao-Nuan Xie'
_publ_section_title
;
 Crystal structure of N,N-ditosyldibenzo-1,5-diazocane-2,6-dione,
 C28H22N2O6S2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              224
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C28 H22 N2 O6 S2'
_chemical_formula_sum            'C28 H22 N2 O6 S2'
_chemical_formula_weight         546.60
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.0180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.5911(13)
_cell_length_b                   13.3972(8)
_cell_length_c                   19.8743(12)
_cell_measurement_reflns_used    3303
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      2.63
_cell_volume                     6000.3(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21334
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.9698
_exptl_absorpt_correction_T_min  0.9589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0682
_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)+(0.3740P)²+49.8259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                4870
_reflns_number_total             5296
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            1267-2554.cff
_cod_data_source_block           j8m
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8102431
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'
'-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 0.41334(9) -0.0925(2) 0.16328(12) 0.0580(9) Uani 1 1 d . . .
S2 S 0.18647(8) 0.04829(14) 0.12281(10) 0.0391(7) Uani 1 1 d . . .
O1 O 0.3107(3) -0.1879(4) 0.2142(3) 0.0514(16) Uani 1 1 d . . .
O2 O 0.2881(3) 0.1770(5) 0.1134(3) 0.0469(15) Uani 1 1 d . . .
O3 O 0.4409(4) -0.1719(8) 0.2013(4) 0.098(3) Uani 1 1 d . . .
O4 O 0.4472(3) -0.0091(8) 0.1450(4) 0.095(3) Uani 1 1 d . . .
O5 O 0.1471(3) -0.0127(5) 0.1566(4) 0.0595(18) Uani 1 1 d . . .
O6 O 0.2124(3) 0.0117(5) 0.0649(3) 0.0587(18) Uani 1 1 d . . .
N1 N 0.3595(3) -0.0401(5) 0.2086(3) 0.0356(15) Uani 1 1 d . . .
N2 N 0.2431(3) 0.0720(4) 0.1832(3) 0.0327(14) Uani 1 1 d . . .
C1 C 0.3731(3) 0.0578(6) 0.2381(4) 0.0335(16) Uani 1 1 d . . .
C2 C 0.3406(3) 0.1404(6) 0.2172(4) 0.0340(16) Uani 1 1 d . . .
C3 C 0.3574(4) 0.2326(6) 0.2420(5) 0.049(2) Uani 1 1 d . . .
H3 H 0.3358 0.2887 0.2279 0.059 Uiso 1 1 calc R . .
C4 C 0.4057(4) 0.2430(7) 0.2874(5) 0.059(3) Uani 1 1 d . . .
H4 H 0.4168 0.3058 0.3038 0.071 Uiso 1 1 calc R . .
C5 C 0.4377(4) 0.1592(8) 0.3086(5) 0.062(3) Uani 1 1 d . . .
H5 H 0.4701 0.1661 0.3398 0.074 Uiso 1 1 calc R . .
C6 C 0.4222(4) 0.0652(7) 0.2839(4) 0.045(2) Uani 1 1 d . . .
H6 H 0.4440 0.0090 0.2977 0.054 Uiso 1 1 calc R . .
C7 C 0.2897(3) 0.1325(5) 0.1663(4) 0.0313(16) Uani 1 1 d . . .
C8 C 0.3144(3) -0.1007(5) 0.2286(4) 0.0340(17) Uani 1 1 d . . .
C9 C 0.2707(3) -0.0512(5) 0.2712(4) 0.0317(16) Uani 1 1 d . . .
C10 C 0.2375(3) 0.0315(5) 0.2502(4) 0.0324(16) Uani 1 1 d . . .
C11 C 0.1976(4) 0.0730(6) 0.2911(5) 0.046(2) Uani 1 1 d . . .
H11 H 0.1763 0.1297 0.2774 0.056 Uiso 1 1 calc R . .
C12 C 0.1895(4) 0.0301(7) 0.3526(5) 0.055(2) Uani 1 1 d . . .
H12 H 0.1618 0.0568 0.3800 0.066 Uiso 1 1 calc R . .
C13 C 0.2228(5) -0.0536(7) 0.3742(5) 0.058(3) Uani 1 1 d . . .
H13 H 0.2177 -0.0817 0.4162 0.069 Uiso 1 1 calc R . .
C14 C 0.2625(4) -0.0934(6) 0.3335(4) 0.0419(19) Uani 1 1 d . . .
H14 H 0.2843 -0.1494 0.3476 0.050 Uiso 1 1 calc R . .
C15 C 0.2924(5) -0.2496(8) -0.0948(5) 0.062(3) Uani 1 1 d . . .
H15A H 0.2529 -0.2711 -0.0871 0.093 Uiso 1 1 calc R . .
H15B H 0.3147 -0.3049 -0.1106 0.093 Uiso 1 1 calc R . .
H15C H 0.2906 -0.1975 -0.1281 0.093 Uiso 1 1 calc R . .
C16 C 0.3224(4) -0.2105(6) -0.0297(4) 0.045(2) Uani 1 1 d . . .
C17 C 0.3145(4) -0.1141(7) -0.0091(4) 0.053(2) Uani 1 1 d . . .
H17 H 0.2906 -0.0720 -0.0364 0.064 Uiso 1 1 calc R . .
C18 C 0.3405(4) -0.0772(7) 0.0502(5) 0.053(2) Uani 1 1 d . . .
H18 H 0.3350 -0.0111 0.0627 0.064 Uiso 1 1 calc R . .
C19 C 0.3746(3) -0.1402(7) 0.0902(4) 0.0417(19) Uani 1 1 d . . .
C20 C 0.3837(4) -0.2374(7) 0.0718(4) 0.050(2) Uani 1 1 d . . .
H20 H 0.4074 -0.2794 0.0996 0.060 Uiso 1 1 calc R . .
C21 C 0.3578(4) -0.2714(6) 0.0129(5) 0.053(2) Uani 1 1 d . . .
H21 H 0.3639 -0.3373 0.0006 0.063 Uiso 1 1 calc R . .
C22 C 0.0542(7) 0.4231(11) 0.0408(7) 0.101(5) Uani 1 1 d . . .
H22A H 0.0144 0.4176 0.0544 0.152 Uiso 1 1 calc R . .
H22B H 0.0533 0.4285 -0.0075 0.152 Uiso 1 1 calc R . .
H22C H 0.0727 0.4813 0.0609 0.152 Uiso 1 1 calc R . .
C23 C 0.0889(4) 0.3320(8) 0.0632(5) 0.053(2) Uani 1 1 d . . .
C24 C 0.0788(4) 0.2846(8) 0.1217(5) 0.056(2) Uani 1 1 d . . .
H24 H 0.0505 0.3105 0.1486 0.067 Uiso 1 1 calc R . .
C25 C 0.1090(4) 0.1996(7) 0.1426(4) 0.045(2) Uani 1 1 d . . .
H25 H 0.1007 0.1672 0.1823 0.055 Uiso 1 1 calc R . .
C26 C 0.1525(3) 0.1635(5) 0.1022(4) 0.0349(17) Uani 1 1 d . . .
C27 C 0.1655(4) 0.2132(7) 0.0445(4) 0.045(2) Uani 1 1 d . . .
H27 H 0.1957 0.1908 0.0188 0.054 Uiso 1 1 calc R . .
C28 C 0.1332(4) 0.2963(8) 0.0255(4) 0.057(3) Uani 1 1 d . . .
H28 H 0.1413 0.3294 -0.0139 0.068 Uiso 1 1 calc R . .
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
O4 S1 O3 120.2(6) . . ?
O4 S1 N1 103.2(4) . . ?
O3 S1 N1 109.1(4) . . ?
O4 S1 C19 108.7(5) . . ?
O3 S1 C19 109.9(5) . . ?
N1 S1 C19 104.6(3) . . ?
O5 S2 O6 119.8(4) . . ?
O5 S2 N2 103.7(3) . . ?
O6 S2 N2 107.5(3) . . ?
O5 S2 C26 109.8(4) . . ?
O6 S2 C26 108.3(4) . . ?
N2 S2 C26 106.9(3) . . ?
C8 N1 C1 123.3(6) . . ?
C8 N1 S1 118.4(5) . . ?
C1 N1 S1 116.2(5) . . ?
C7 N2 C10 123.7(6) . . ?
C7 N2 S2 118.5(5) . . ?
C10 N2 S2 117.7(5) . . ?
C2 C1 C6 121.7(7) . . ?
C2 C1 N1 120.5(6) . . ?
C6 C1 N1 117.6(7) . . ?
C3 C2 C1 119.1(7) . . ?
C3 C2 C7 119.4(7) . . ?
C1 C2 C7 121.4(7) . . ?
C4 C3 C2 120.9(8) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.5(8) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.0(8) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 117.8(8) . . ?
C1 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
O2 C7 N2 121.5(7) . . ?
O2 C7 C2 122.2(6) . . ?
N2 C7 C2 116.3(6) . . ?
O1 C8 N1 122.6(7) . . ?
O1 C8 C9 121.8(7) . . ?
N1 C8 C9 115.5(6) . . ?
C14 C9 C10 119.5(7) . . ?
C14 C9 C8 117.3(7) . . ?
C10 C9 C8 123.1(6) . . ?
C11 C10 C9 120.5(7) . . ?
C11 C10 N2 119.7(7) . . ?
C9 C10 N2 119.8(6) . . ?
C12 C11 C10 119.5(8) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.4(8) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.6(8) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C9 120.5(8) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 116.9(8) . . ?
C17 C16 C15 121.5(9) . . ?
C21 C16 C15 121.6(8) . . ?
C16 C17 C18 122.7(9) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C19 C18 C17 117.9(8) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C18 C19 C20 121.5(8) . . ?
C18 C19 S1 119.0(7) . . ?
C20 C19 S1 119.2(7) . . ?
C21 C20 C19 119.1(8) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C16 121.8(8) . . ?
C20 C21 H21 119.1 . . ?
C16 C21 H21 119.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 118.3(8) . . ?
C24 C23 C22 121.3(8) . . ?
C28 C23 C22 120.3(9) . . ?
C23 C24 C25 122.5(8) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C26 117.7(7) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
C27 C26 C25 120.8(7) . . ?
C27 C26 S2 120.3(6) . . ?
C25 C26 S2 118.8(6) . . ?
C28 C27 C26 118.7(7) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C23 121.8(8) . . ?
C27 C28 H28 119.1 . . ?
C23 C28 H28 119.1 . . ?
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 O4 1.416(9) . ?
S1 O3 1.422(9) . ?
S1 N1 1.713(6) . ?
S1 C19 1.762(8) . ?
S2 O5 1.413(7) . ?
S2 O6 1.415(7) . ?
S2 N2 1.721(6) . ?
S2 C26 1.759(7) . ?
O1 C8 1.205(9) . ?
O2 C7 1.207(9) . ?
N1 C8 1.384(10) . ?
N1 C1 1.462(10) . ?
N2 C7 1.388(9) . ?
N2 C10 1.449(10) . ?
C1 C2 1.376(11) . ?
C1 C6 1.388(11) . ?
C2 C3 1.373(12) . ?
C2 C7 1.482(10) . ?
C3 C4 1.372(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(13) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.498(10) . ?
C9 C14 1.386(11) . ?
C9 C10 1.386(10) . ?
C10 C11 1.374(11) . ?
C11 C12 1.373(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.401(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.358(13) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.511(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.370(12) . ?
C16 C21 1.389(13) . ?
C17 C18 1.371(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.361(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.372(12) . ?
C20 C21 1.351(13) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.501(14) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.357(13) . ?
C23 C28 1.376(12) . ?
C24 C25 1.376(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(11) . ?
C27 C28 1.370(12) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 944888
