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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/1/51/95/1519519.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_1519519
loop_
_publ_author_name
'Skabara, Peter J.'
'Coles, Simon J.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C6H4O2S3
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1002
_journal_year                    2003
_chemical_formula_moiety         'C6 H4 O2 S3'
_chemical_formula_sum            'C6 H4 O2 S3'
_chemical_formula_weight         204.30
_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                 99.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2947(2)
_cell_length_b                   9.1530(4)
_cell_length_c                   16.0782(7)
_cell_measurement_reflns_used    3709
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     768.55(9)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'ω and φ scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7208
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.7687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0330P)²+0.2731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                1565
_reflns_number_total             1746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-1002.cif
_cod_data_source_block           03src0701
_cod_depositor_comments
;
Citation :
Skabara, Peter J. and Coles, Simon J. and Hursthouse, Michael B. (2003) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1002)

More at:
http://ecrystals.chem.soton.ac.uk/1002/

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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1519519
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
O1 O -0.3546(2) 0.93484(12) 0.08696(7) 0.0226(3) Uani 1 1 d . . .
O2 O 0.1532(2) 0.67133(12) -0.09427(7) 0.0200(2) Uani 1 1 d . . .
C1 C 0.3674(3) 0.54447(17) 0.19069(9) 0.0180(3) Uani 1 1 d . . .
H1A H 0.2203 0.4802 0.1958 0.022 Uiso 1 1 calc R . .
H1B H 0.5250 0.4936 0.2175 0.022 Uiso 1 1 calc R . .
C2 C 0.3405(3) 0.68517(18) 0.23864(10) 0.0197(3) Uani 1 1 d . . .
H2A H 0.4752 0.7542 0.2278 0.024 Uiso 1 1 calc R . .
H2B H 0.3702 0.6634 0.2998 0.024 Uiso 1 1 calc R . .
C4 C 0.0555(3) 0.72272(15) -0.03845(9) 0.0142(3) Uani 1 1 d . . .
C5 C 0.1343(3) 0.69293(15) 0.05296(9) 0.0124(3) Uani 1 1 d . . .
C6 C -0.0032(3) 0.76773(15) 0.10242(9) 0.0133(3) Uani 1 1 d . . .
C7 C -0.2085(3) 0.86025(15) 0.05556(9) 0.0153(3) Uani 1 1 d . . .
S1 S 0.38185(7) 0.57031(4) 0.08023(2) 0.01450(13) Uani 1 1 d . . .
S2 S 0.03159(7) 0.77343(4) 0.21125(2) 0.01887(13) Uani 1 1 d . . .
S3 S -0.20866(7) 0.84737(4) -0.05618(2) 0.01720(13) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0182(6) 0.0229(6) 0.0268(6) -0.0012(5) 0.0040(5) 0.0086(5)
O2 0.0218(6) 0.0246(5) 0.0146(5) -0.0013(4) 0.0063(4) 0.0009(5)
C1 0.0199(8) 0.0187(7) 0.0157(7) 0.0042(6) 0.0037(6) 0.0037(6)
C2 0.0163(8) 0.0262(8) 0.0155(7) -0.0015(6) -0.0001(6) 0.0045(6)
C4 0.0138(7) 0.0127(6) 0.0158(7) 0.0002(5) 0.0012(6) -0.0027(5)
C5 0.0121(7) 0.0105(6) 0.0143(7) 0.0008(5) 0.0013(5) -0.0005(5)
C6 0.0130(7) 0.0139(6) 0.0128(7) -0.0006(5) 0.0013(6) 0.0000(5)
C7 0.0145(7) 0.0137(7) 0.0173(7) -0.0016(6) 0.0016(6) -0.0002(6)
S1 0.0152(2) 0.01380(19) 0.0152(2) 0.00014(13) 0.00467(15) 0.00468(14)
S2 0.0169(2) 0.0273(2) 0.0128(2) -0.00277(14) 0.00359(15) 0.00726(15)
S3 0.0165(2) 0.0172(2) 0.0164(2) 0.00181(14) -0.00158(15) 0.00240(14)
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'
O O 0.0106 0.0060 '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 S1 114.25(11) . .
C2 C1 H1A 108.7 . .
S1 C1 H1A 108.7 . .
C2 C1 H1B 108.7 . .
S1 C1 H1B 108.7 . .
H1A C1 H1B 107.6 . .
C1 C2 S2 114.26(11) . .
C1 C2 H2A 108.7 . .
S2 C2 H2A 108.7 . .
C1 C2 H2B 108.7 . .
S2 C2 H2B 108.7 . .
H2A C2 H2B 107.6 . .
O2 C4 C5 125.53(14) . .
O2 C4 S3 123.42(12) . .
C5 C4 S3 111.05(11) . .
C6 C5 C4 113.51(13) . .
C6 C5 S1 129.84(12) . .
C4 C5 S1 116.65(11) . .
C5 C6 C7 114.34(13) . .
C5 C6 S2 129.30(12) . .
C7 C6 S2 116.35(11) . .
O1 C7 C6 125.40(14) . .
O1 C7 S3 124.14(11) . .
C6 C7 S3 110.45(10) . .
C5 S1 C1 100.47(7) . .
C6 S2 C2 100.01(7) . .
C4 S3 C7 90.63(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C7 1.2032(18) .
O2 C4 1.2030(18) .
C1 C2 1.520(2) .
C1 S1 1.8056(15) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 S2 1.8121(15) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C4 C5 1.485(2) .
C4 S3 1.7912(15) .
C5 C6 1.350(2) .
C5 S1 1.7263(14) .
C6 C7 1.482(2) .
C6 S2 1.7299(15) .
C7 S3 1.8004(15) .
