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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/1/52/02/1520270.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_1520270
loop_
_publ_author_name
'Coles, Simon J.'
'Hursthouse, Michael B.'
'Skabara, Peter J.'
_publ_section_title
;
 C26H12S8
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              412
_journal_year                    2008
_chemical_formula_sum            'C26 H12 S8'
_chemical_formula_weight         580.84
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.825(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.92460(10)
_cell_length_b                   16.0687(5)
_cell_length_c                   17.4699(4)
_cell_measurement_reflns_used    6613
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1101.59(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14132
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.9071
_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    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0342P)²+1.4188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                2113
_reflns_number_total             2509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-412.cif
_cod_data_source_block           2008src0176
_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/412)

More at:
http://ecrystals.chem.soton.ac.uk/412/

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)/c
_cod_database_code               1520270
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9477(5) 0.51969(14) 0.46797(12) 0.0130(4) Uani 1 1 d . . .
C2 C 0.6958(5) 0.55545(13) 0.33312(12) 0.0119(4) Uani 1 1 d . . .
C3 C 0.7926(5) 0.63294(13) 0.36520(12) 0.0122(4) Uani 1 1 d . . .
C4 C 0.7512(5) 0.70733(13) 0.32459(12) 0.0119(4) Uani 1 1 d . C .
C5 C 0.6130(5) 0.70208(13) 0.24890(12) 0.0128(4) Uani 1 1 d . . .
C6 C 0.5095(5) 0.62402(13) 0.21955(12) 0.0116(4) Uani 1 1 d . . .
C7 C 0.5474(5) 0.55036(13) 0.26099(12) 0.0130(4) Uani 1 1 d . . .
H7 H 0.4740 0.4985 0.2404 0.016 Uiso 1 1 calc R . .
C8 C 0.5465(5) 0.76934(13) 0.19311(11) 0.0107(4) Uani 1 1 d . . .
H8 H 0.5989 0.8263 0.2016 0.013 Uiso 1 1 calc R . .
C9 C 0.4008(6) 0.73900(15) 0.12824(13) 0.0184(5) Uani 1 1 d . . .
H9 H 0.3397 0.7735 0.0861 0.022 Uiso 1 1 calc R . .
C10 C 0.8296(5) 0.78852(13) 0.35984(12) 0.0117(4) Uani 1 1 d . . .
C12 C 0.9983(6) 0.92979(15) 0.38254(15) 0.0231(5) Uani 1 1 d . . .
H12 H 1.0977 0.9826 0.3729 0.028 Uiso 1 1 calc R A 1
C13 C 0.8408(6) 0.90571(16) 0.44709(13) 0.0218(5) Uani 1 1 d . C .
H13 H 0.8152 0.9429 0.4889 0.026 Uiso 1 1 calc R B 1
S1 S 0.77919(15) 0.46624(3) 0.38828(3) 0.01609(15) Uani 1 1 d . . .
S2 S 0.96729(15) 0.62853(3) 0.45867(3) 0.01546(15) Uani 1 1 d . . .
S3 S 0.33487(15) 0.63315(4) 0.12803(3) 0.01650(15) Uani 1 1 d . . .
S4 S 0.6973(4) 0.81168(11) 0.45090(7) 0.0150(4) Uani 0.572(3) 1 d P C 1
C11 C 0.985(2) 0.8549(5) 0.3276(5) 0.0129(5) Uani 0.572(3) 1 d P C 1
H11 H 1.0751 0.8552 0.2773 0.015 Uiso 0.572(3) 1 calc PR C 1
C11' C 0.733(3) 0.8141(8) 0.4316(5) 0.0150(4) Uani 0.428(3) 1 d P C 2
H11' H 0.6156 0.7802 0.4671 0.018 Uiso 0.428(3) 1 calc PR C 2
S4' S 1.0393(6) 0.86855(14) 0.31381(12) 0.0129(5) Uani 0.428(3) 1 d P C 2
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'
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
C1 C1 S1 122.4(2) 3_766 .
C1 C1 S2 122.1(2) 3_766 .
S1 C1 S2 115.43(12) . .
C7 C2 C3 121.3(2) . .
C7 C2 S1 121.64(17) . .
C3 C2 S1 117.02(16) . .
C4 C3 C2 121.51(19) . .
C4 C3 S2 123.03(16) . .
C2 C3 S2 115.46(16) . .
C3 C4 C5 117.40(19) . .
C3 C4 C10 121.52(19) . .
C5 C4 C10 120.99(19) . .
C6 C5 C4 119.56(19) . .
C6 C5 C8 111.30(18) . .
C4 C5 C8 129.11(19) . .
C7 C6 C5 122.50(19) . .
C7 C6 S3 125.98(17) . .
C5 C6 S3 111.52(16) . .
C2 C7 C6 117.6(2) . .
C9 C8 C5 111.0(2) . .
C8 C9 S3 114.82(18) . .
C11 C10 C11' 106.0(7) . .
C11 C10 C4 128.0(4) . .
C11' C10 C4 125.9(5) . .
C11 C10 S4 111.0(4) . .
C11' C10 S4 5.0(5) . .
C4 C10 S4 120.92(17) . .
C11 C10 S4' 4.0(5) . .
C11' C10 S4' 109.9(5) . .
C4 C10 S4' 124.16(17) . .
S4 C10 S4' 114.87(15) . .
C13 C12 C11 106.6(3) . .
C13 C12 S4' 121.0(2) . .
C11 C12 S4' 14.4(2) . .
C12 C13 C11' 104.7(4) . .
C12 C13 S4 117.8(2) . .
C11' C13 S4 13.2(3) . .
C2 S1 C1 95.79(10) . .
C1 S2 C3 96.24(10) . .
C9 S3 C6 91.39(11) . .
C13 S4 C10 93.11(13) . .
C10 C11 C12 111.5(5) . .
C10 C11' C13 111.3(7) . .
C12 S4' C10 93.21(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.345(4) 3_766
C1 S1 1.757(2) .
C1 S2 1.758(2) .
C2 C7 1.383(3) .
C2 C3 1.415(3) .
C2 S1 1.755(2) .
C3 C4 1.398(3) .
C3 S2 1.763(2) .
C4 C5 1.424(3) .
C4 C10 1.473(3) .
C5 C6 1.413(3) .
C5 C8 1.476(3) .
C6 C7 1.394(3) .
C6 S3 1.737(2) .
C8 C9 1.353(3) .
C9 S3 1.721(2) .
C10 C11 1.356(7) .
C10 C11' 1.378(10) .
C10 S4 1.721(2) .
C10 S4' 1.731(3) .
C12 C13 1.350(4) .
C12 C11 1.540(9) .
C12 S4' 1.563(4) .
C13 C11' 1.554(13) .
C13 S4 1.614(3) .
