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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/02/1520269.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_1520269
loop_
_publ_author_name
'Coles, Simon J.'
'Hursthouse, Michael B.'
'Skabara, Peter J.'
_publ_section_title
;
 C28H32N2S4
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              411
_journal_year                    2008
_chemical_formula_sum            'C28 H32 N2 S4'
_chemical_formula_weight         524.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.160(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9919(4)
_cell_length_b                   9.1538(5)
_cell_length_c                   17.7888(7)
_cell_measurement_reflns_used    11819
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1288.19(11)
_computing_cell_refinement       'DENZO, COLLECT'
_computing_data_reduction        'DENZO, COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker-Nonius APEX2 Area Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11508
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.9961
_exptl_absorpt_correction_T_min  0.9089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0916
_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)+(0.0000P)²+6.4050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                2153
_reflns_number_total             2926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-411.cif
_cod_data_source_block           2008src0131
_cod_depositor_comments
;
Citation :
Coles, Simon J. and Hursthouse, Michael B. and Skabara, Peter J. (2008)
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/411)

More at:
http://ecrystals.chem.soton.ac.uk/411/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1520269
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.4823(6) -0.0383(5) -0.0788(2) 0.0223(10) Uani 1 1 d . . .
H1 H 0.4705 -0.0645 -0.1310 0.027 Uiso 1 1 calc R . .
C2 C 0.4257(6) 0.0957(5) -0.0559(2) 0.0217(10) Uani 1 1 d . . .
C3 C 0.4432(6) 0.1325(5) 0.0225(2) 0.0209(10) Uani 1 1 d . . .
C4 C 0.3125(6) 0.3175(5) -0.0669(2) 0.0209(10) Uani 1 1 d . . .
C5 C 0.2368(6) 0.4471(5) -0.1031(2) 0.0210(10) Uani 1 1 d . . .
C6 C 0.1229(7) 0.6215(6) -0.2028(3) 0.0316(12) Uani 1 1 d . . .
H6 H 0.0827 0.6736 -0.2479 0.038 Uiso 1 1 calc R . .
C7 C 0.1254(6) 0.6765(6) -0.1317(3) 0.0274(11) Uani 1 1 d . . .
H7 H 0.0881 0.7724 -0.1222 0.033 Uiso 1 1 calc R . .
C8 C 0.1885(6) 0.5783(5) -0.0731(3) 0.0232(10) Uani 1 1 d . . .
C9 C 0.2024(6) 0.6130(5) 0.0106(2) 0.0222(10) Uani 1 1 d . . .
H9A H 0.3225 0.6053 0.0333 0.027 Uiso 1 1 calc R . .
H9B H 0.1386 0.5383 0.0351 0.027 Uiso 1 1 calc R . .
C10 C 0.1370(6) 0.7641(5) 0.0289(3) 0.0248(10) Uani 1 1 d . . .
H10A H 0.0144 0.7699 0.0104 0.030 Uiso 1 1 calc R . .
H10B H 0.1947 0.8393 0.0019 0.030 Uiso 1 1 calc R . .
C11 C 0.1672(6) 0.7962(5) 0.1142(3) 0.0251(10) Uani 1 1 d . . .
H11A H 0.1149 0.7182 0.1416 0.030 Uiso 1 1 calc R . .
H11B H 0.2903 0.7960 0.1323 0.030 Uiso 1 1 calc R . .
C12 C 0.0930(7) 0.9440(6) 0.1324(3) 0.0283(11) Uani 1 1 d . . .
H12A H -0.0316 0.9355 0.1269 0.034 Uiso 1 1 calc R . .
H12B H 0.1206 1.0170 0.0949 0.034 Uiso 1 1 calc R . .
C13 C 0.1587(7) 0.9994(6) 0.2127(3) 0.0319(12) Uani 1 1 d . . .
H13A H 0.2818 1.0169 0.2162 0.038 Uiso 1 1 calc R . .
H13B H 0.1042 1.0943 0.2203 0.038 Uiso 1 1 calc R . .
C14 C 0.1283(9) 0.8983(7) 0.2754(3) 0.0481(16) Uani 1 1 d . . .
H14A H 0.0089 0.8698 0.2688 0.072 Uiso 1 1 calc R . .
H14B H 0.1572 0.9479 0.3244 0.072 Uiso 1 1 calc R . .
H14C H 0.1988 0.8110 0.2742 0.072 Uiso 1 1 calc R . .
N1 N 0.3520(5) 0.2035(4) -0.1045(2) 0.0211(8) Uani 1 1 d . . .
S1 S 0.36227(15) 0.30513(13) 0.03281(6) 0.0226(3) Uani 1 1 d . . .
S2 S 0.20010(17) 0.44810(14) -0.20145(6) 0.0267(3) Uani 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'
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
C2 C1 C3 117.4(4) . 3_655
N1 C2 C1 124.9(4) . .
N1 C2 C3 114.6(4) . .
C1 C2 C3 120.4(4) . .
C1 C3 C2 122.2(4) 3_655 .
C1 C3 S1 128.3(3) 3_655 .
C2 C3 S1 109.5(3) . .
N1 C4 C5 123.2(4) . .
N1 C4 S1 115.4(3) . .
C5 C4 S1 121.5(3) . .
C8 C5 C4 131.4(4) . .
C8 C5 S2 111.5(3) . .
C4 C5 S2 117.1(3) . .
C7 C6 S2 112.0(4) . .
C6 C7 C8 114.0(5) . .
C5 C8 C7 110.8(4) . .
C5 C8 C9 125.0(4) . .
C7 C8 C9 124.1(4) . .
C8 C9 C10 114.9(4) . .
C9 C10 C11 112.0(4) . .
C12 C11 C10 111.6(4) . .
C11 C12 C13 113.3(4) . .
C14 C13 C12 114.8(5) . .
C4 N1 C2 111.2(4) . .
C3 S1 C4 89.2(2) . .
C6 S2 C5 91.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.388(7) .
C1 C3 1.390(6) 3_655
C2 N1 1.387(6) .
C2 C3 1.423(6) .
C3 C1 1.390(6) 3_655
C3 S1 1.727(5) .
C4 N1 1.303(6) .
C4 C5 1.441(6) .
C4 S1 1.765(4) .
C5 C8 1.390(7) .
C5 S2 1.733(4) .
C6 C7 1.359(7) .
C6 S2 1.702(5) .
C7 C8 1.414(7) .
C8 C9 1.511(6) .
C9 C10 1.530(6) .
C10 C11 1.531(6) .
C11 C12 1.530(7) .
C12 C13 1.536(7) .
C13 C14 1.496(8) .
