#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/54/2015484.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2015484
loop_
_publ_author_name
'Batsanov, Andrei S.'
_publ_section_title
;
 Tetrathiafulvalene revisited
;
_journal_coeditor_code           GA3012
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o501
_journal_page_last               o504
_journal_paper_doi               10.1107/S0108270106022554
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C6 H4 S4'
_chemical_formula_moiety         'C6 H4 S4'
_chemical_formula_sum            'C6 H4 S4'
_chemical_formula_weight         204.33
_chemical_melting_point          392
_chemical_name_common            tetrathiafulvalene
_chemical_name_systematic
;
2-(1,3-dithiol-2-ylidene)-1,3-dithiole
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.426(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.352(2)
_cell_length_b                   4.0181(11)
_cell_length_c                   13.901(4)
_cell_measurement_reflns_used    404
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      9
_cell_volume                     402.51(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_diffrn_measurement_method       'ω scans'
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3571
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.8745
_exptl_absorpt_correction_T_min  0.7857
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'(XPREP in SHELXTL; Bruker, 2001), Rint = 0.040 before correction'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.160
_refine_ls_extinction_coef       0.132(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0276
_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)+(0.0224P)²+0.1703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                813
_reflns_number_total             926
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ga3012.cif
_cod_data_source_block           I_290
_cod_original_cell_volume        402.5(2)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2015484
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
S S1 0.28816(6) 0.65547(14) 0.50738(4) 0.04534(19) Uani d 1
S S2 0.03956(7) 0.69867(13) 0.64978(3) 0.04436(19) Uani d 1
C C1 0.3765(3) 0.8232(6) 0.62223(18) 0.0532(5) Uani d 1
C C2 0.2655(3) 0.8415(6) 0.68590(16) 0.0540(6) Uani d 1
C C3 0.0677(2) 0.5732(4) 0.53254(12) 0.0325(4) Uani d 1
H H1 0.492(4) 0.894(7) 0.631(2) 0.075(8) Uiso d 1
H H2 0.300(4) 0.925(7) 0.750(2) 0.073(8) Uiso d 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.0315(3) 0.0565(3) 0.0500(3) -0.0063(2) 0.01273(19) 0.0000(2)
S2 0.0502(3) 0.0531(3) 0.0309(2) -0.0031(2) 0.01062(19) -0.0053(2)
C1 0.0386(11) 0.0514(13) 0.0626(13) -0.0087(10) -0.0066(9) -0.0002(10)
C2 0.0590(13) 0.0526(13) 0.0433(11) -0.0034(10) -0.0071(9) -0.0062(9)
C3 0.0316(8) 0.0354(8) 0.0317(8) 0.0006(7) 0.0095(6) 0.0025(7)
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0700
0.00 0.00 1.00 0.0700
1.00 0.00 0.00 0.0800
-1.00 0.00 0.00 0.0800
1.00 0.00 -2.00 0.0900
-3.00 -6.00 2.00 0.1100
3.00 6.00 -2.00 0.1100
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle
C1 S1 C3 . 94.69(10)
C2 S2 C3 . 94.66(10)
C2 C1 S1 . 118.06(17)
C2 C1 H1 . 126.6(18)
S1 C1 H1 . 115.3(18)
C1 C2 S2 . 118.11(17)
C1 C2 H2 . 124.7(16)
S2 C2 H2 . 117.2(16)
C3 C3 S1 3_566 122.66(17)
C3 C3 S2 3_566 122.90(17)
S1 C3 S2 . 114.45(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
S1 C1 . 1.736(2)
S1 C3 . 1.7556(17)
S2 C2 . 1.735(2)
S2 C3 . 1.7569(17)
C1 C2 . 1.319(3)
C1 H1 . 0.88(3)
C2 H2 . 0.94(3)
C3 C3 3_566 1.341(3)
