#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/92/1519234.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_1519234
loop_
_publ_author_name
'Murphy, Patrick J.'
'Gelbrich, Thomas'
'Hursthouse, Michael B.'
_publ_section_title
;
 C12H4N2S2
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              806
_journal_year                    1999
_chemical_formula_sum            'C12 H4 N2 S2'
_chemical_formula_weight         240.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.951(3)
_cell_angle_beta                 95.698(3)
_cell_angle_gamma                94.805(4)
_cell_formula_units_Z            2
_cell_length_a                   3.8247(2)
_cell_length_b                   7.8279(4)
_cell_length_c                   17.0839(10)
_cell_measurement_temperature    150(2)
_cell_volume                     498.63(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8790
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.9901
_exptl_absorpt_correction_T_min  0.9289
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.004(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         1942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.1615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                1517
_reflns_number_total             1942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-806.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Murphy, Patrick J. and Gelbrich, Thomas and Hursthouse, Michael B. (1999) 
University of Southampton, Crystal Structure Report 

More at:
http://ecrystals.chem.soton.ac.uk/806/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519234
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.59129(16) 0.39260(7) 0.41013(4) 0.0262(2) Uani 1 d . . .
S2 S 0.48188(16) 0.43704(7) 0.17775(4) 0.0254(2) Uani 1 d . . .
N1 N 1.1898(6) -0.2986(3) 0.33355(14) 0.0337(5) Uani 1 d . . .
N2 N 1.0751(6) -0.2532(3) 0.08192(14) 0.0366(6) Uani 1 d . . .
C1 C 0.7228(7) 0.2277(3) 0.45785(16) 0.0277(6) Uani 1 d . . .
H1 H 0.718(7) 0.231(3) 0.5139(19) 0.042(8) Uiso 1 d . . .
C2 C 0.8124(6) 0.0880(3) 0.40645(15) 0.0248(6) Uani 1 d . . .
H2 H 0.885(6) -0.014(3) 0.4200(14) 0.018(6) Uiso 1 d . . .
C3 C 0.7730(6) 0.1174(3) 0.32648(14) 0.0207(5) Uani 1 d . . .
C4 C 0.6503(6) 0.2770(3) 0.31987(14) 0.0210(5) Uani 1 d . . .
C5 C 0.6116(6) 0.2935(3) 0.23565(14) 0.0207(5) Uani 1 d . . .
C6 C 0.7154(6) 0.1444(3) 0.19042(14) 0.0219(5) Uani 1 d . . .
C7 C 0.6869(6) 0.1496(3) 0.10688(15) 0.0246(5) Uani 1 d . . .
H7 H 0.737(6) 0.058(3) 0.0663(15) 0.022(6) Uiso 1 d . . .
C8 C 0.5648(6) 0.3011(3) 0.09208(16) 0.0272(6) Uani 1 d . . .
H8 H 0.513(7) 0.343(3) 0.0402(17) 0.031(7) Uiso 1 d . . .
C9 C 0.8273(6) 0.0293(3) 0.24589(14) 0.0209(5) Uani 1 d . . .
C10 C 0.9665(6) -0.1251(3) 0.22638(14) 0.0220(5) Uani 1 d . . .
C11 C 1.0852(6) -0.2210(3) 0.28609(15) 0.0256(6) Uani 1 d . . .
C12 C 1.0229(6) -0.1954(3) 0.14550(15) 0.0253(6) Uani 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
C4 S1 C1 91.38(12) . .
C5 S2 C8 91.59(12) . .
C2 C1 S1 113.1(2) . .
C1 C2 C3 110.6(2) . .
C4 C3 C2 113.0(2) . .
C4 C3 C9 108.0(2) . .
C2 C3 C9 139.0(2) . .
C3 C4 C5 108.9(2) . .
C3 C4 S1 111.86(18) . .
C5 C4 S1 139.22(18) . .
C6 C5 C4 108.8(2) . .
C6 C5 S2 111.84(18) . .
C4 C5 S2 139.35(17) . .
C5 C6 C7 112.6(2) . .
C5 C6 C9 107.8(2) . .
C7 C6 C9 139.6(2) . .
C8 C7 C6 111.0(2) . .
C7 C8 S2 113.0(2) . .
C10 C9 C3 127.0(2) . .
C10 C9 C6 126.5(2) . .
C3 C9 C6 106.49(18) . .
C9 C10 C11 121.6(2) . .
C9 C10 C12 122.2(2) . .
C11 C10 C12 116.1(2) . .
N1 C11 C10 178.2(3) . .
N2 C12 C10 178.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C4 1.694(2) .
S1 C1 1.725(3) .
S2 C5 1.693(2) .
S2 C8 1.728(3) .
N1 C11 1.154(3) .
N2 C12 1.146(3) .
C1 C2 1.370(3) .
C2 C3 1.420(3) .
C3 C4 1.389(3) .
C3 C9 1.472(3) .
C4 C5 1.461(3) .
C5 C6 1.394(3) .
C6 C7 1.428(3) .
C6 C9 1.474(3) .
C7 C8 1.364(3) .
C9 C10 1.364(3) .
C10 C11 1.429(3) .
C10 C12 1.440(3) .
