#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:46:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180355 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/24/7202468.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_7202468
loop_
_publ_author_name
'Pilar García'
'Slimane Dahaoui'
'Claudine Katan'
'Mohamed Souhassou'
'Claude Lecomte'
_publ_section_title
;
 On the accurate estimation of intermolecular interactions and charge
 transfer: the case of TTF-CA
;
_journal_name_full               'Faraday Discussions'
_journal_page_first              217
_journal_paper_doi               10.1039/b606642a
_journal_volume                  135
_journal_year                    2007
_chemical_formula_moiety         'C6 H4 S4'
_chemical_formula_sum            'C6 H4 S4'
_chemical_formula_weight         204.33
_chemical_name_common            Tetrathiafulvalene
_chemical_name_systematic
;
Tetrathiafulvalene
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.627(3)
_cell_angle_beta                 95.906(3)
_cell_angle_gamma                101.083(3)
_cell_formula_units_Z            4
_cell_length_a                   8.3101(3)
_cell_length_b                   12.7800(3)
_cell_length_c                   7.95820(10)
_cell_measurement_reflns_used    6959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.78
_cell_measurement_theta_min      2.82
_cell_volume                     809.74(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997'
_computing_publication_material  'WingX (Farrugia, 1999)'
_computing_structure_refinement  'MOLLY (Hansen and Coppens, 1978)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Xcalibur-Oxford Diffraction'
_diffrn_measurement_method       '/w scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6959
_diffrn_reflns_theta_full        35.78
_diffrn_reflns_theta_max         35.78
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'de Titta, 1985'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         6959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.82
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0142
_refine_ls_shift/su_max          0.1
_refine_ls_shift/su_mean         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/sig^2'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0112
_refine_ls_wR_factor_ref         0.0190
_reflns_number_gt                4893
_reflns_number_total             6959
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            b606642a.txt
_cod_data_source_block           ttf
_cod_database_code               7202468
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.96630(9) 0.47644(6) 0.06112(10) 0.01600(13) Uani 1 1 d . . .
S11 S 0.94046(3) 0.336119(16) 0.05998(3) 0.01993(4) Uani 1 1 d . . .
S12 S 0.89514(3) 0.550060(18) 0.23534(3) 0.02165(4) Uani 1 1 d . . .
C12 C 0.86608(11) 0.34356(7) 0.25751(12) 0.02260(17) Uani 1 1 d . . .
H12 H 0.8468(13) 0.2832(9) 0.3019(14) 0.026(3) Uiso 1 1 d . . .
C13 C 0.84581(11) 0.43905(8) 0.33615(12) 0.02298(17) Uani 1 1 d . . .
H13 H 0.8103(13) 0.4514(9) 0.4377(15) 0.029(3) Uiso 1 1 d . . .
C21 C 0.50043(9) 0.53320(6) 0.44272(10) 0.01651(14) Uani 1 1 d . . .
S21 S 0.38053(3) 0.494704(19) 0.23822(3) 0.02583(5) Uani 1 1 d . . .
S22 S 0.61992(3) 0.666623(17) 0.48640(3) 0.02307(5) Uani 1 1 d . . .
C22 C 0.45386(11) 0.61645(8) 0.17239(13) 0.02267(17) Uani 1 1 d . . .
H22 H 0.4140(14) 0.6225(9) 0.0659(15) 0.034(3) Uiso 1 1 d . . .
C23 C 0.56125(11) 0.69337(7) 0.28368(12) 0.02221(16) Uani 1 1 d . . .
H23 H 0.6058(14) 0.7563(9) 0.2613(15) 0.034(3) Uiso 1 1 d . . .
C31 C 0.94376(9) 0.02658(6) 0.53059(11) 0.01621(13) Uani 1 1 d . . .
S31 S 0.96970(3) 0.168747(17) 0.55982(3) 0.02030(4) Uani 1 1 d . . .
S32 S 0.75958(3) -0.040170(18) 0.59214(3) 0.02246(4) Uani 1 1 d . . .
C32 C 0.77672(12) 0.17099(8) 0.62695(13) 0.02540(18) Uani 1 1 d . . .
H32 H 0.7486(14) 0.2346(9) 0.6492(15) 0.030(3) Uiso 1 1 d . . .
C33 C 0.68279(12) 0.07728(8) 0.64141(13) 0.02581(18) Uani 1 1 d . . .
H33 H 0.5794(14) 0.0668(9) 0.6746(15) 0.035(3) Uiso 1 1 d . . .
C41 C 0.55905(9) -0.02920(6) 1.00129(10) 0.01609(13) Uani 1 1 d . . .
S41 S 0.52767(3) -0.163817(17) 0.88785(3) 0.02184(4) Uani 1 1 d . . .
S42 S 0.75828(3) 0.022743(19) 1.11787(3) 0.02425(5) Uani 1 1 d . . .
C42 C 0.72869(11) -0.17802(7) 0.95014(12) 0.02220(16) Uani 1 1 d . . .
H42 H 0.7541(14) -0.2401(9) 0.9101(15) 0.031(3) Uiso 1 1 d . . .
C43 C 0.83183(11) -0.09473(8) 1.05334(12) 0.02155(16) Uani 1 1 d . . .
H43 H 0.9384(13) -0.0932(9) 1.0941(14) 0.028(3) Uiso 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'
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
_geom_angle_publ_flag
C11 C11 S12 122.55(8) 2_765 . ?
C11 C11 S11 122.90(8) 2_765 . ?
S12 C11 S11 114.55(4) . . ?
C12 S11 C11 94.56(4) . . ?
C13 S12 C11 94.53(4) . . ?
C13 C12 S11 118.14(7) . . ?
C13 C12 H12 123.6(7) . . ?
S11 C12 H12 118.2(7) . . ?
C12 C13 S12 117.97(7) . . ?
C12 C13 H13 124.9(7) . . ?
S12 C13 H13 117.1(7) . . ?
C21 C21 S21 122.94(8) 2_666 . ?
C21 C21 S22 122.64(8) 2_666 . ?
S21 C21 S22 114.42(5) . . ?
C22 S21 C21 94.95(4) . . ?
C23 S22 C21 94.77(4) . . ?
C23 C22 S21 117.74(7) . . ?
C23 C22 H22 125.1(7) . . ?
S21 C22 H22 117.1(7) . . ?
C22 C23 S22 118.05(7) . . ?
C22 C23 H23 124.0(8) . . ?
S22 C23 H23 117.9(8) . . ?
C31 C31 S32 122.63(8) 2_756 . ?
C31 C31 S31 122.86(8) 2_756 . ?
S32 C31 S31 114.50(5) . . ?
C32 S31 C31 94.71(4) . . ?
C33 S32 C31 94.72(4) . . ?
C33 C32 S31 117.85(8) . . ?
C33 C32 H32 124.6(7) . . ?
S31 C32 H32 117.5(7) . . ?
C32 C33 S32 118.04(8) . . ?
C32 C33 H33 126.9(7) . . ?
S32 C33 H33 115.1(7) . . ?
C41 C41 S42 122.71(8) 2_657 . ?
C41 C41 S41 122.81(8) 2_657 . ?
S42 C41 S41 114.48(4) . . ?
C42 S41 C41 94.78(4) . . ?
C43 S42 C41 94.81(4) . . ?
C43 C42 S41 118.02(7) . . ?
C43 C42 H42 124.7(8) . . ?
S41 C42 H42 117.2(8) . . ?
C42 C43 S42 117.90(7) . . ?
C42 C43 H43 125.6(7) . . ?
S42 C43 H43 116.5(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C11 1.3419(16) 2_765 ?
C11 S12 1.7617(8) . ?
C11 S11 1.7631(8) . ?
S11 C12 1.7421(10) . ?
S12 C13 1.7461(9) . ?
C12 C13 1.3246(13) . ?
C12 H12 0.895(11) . ?
C13 H13 0.888(11) . ?
C21 C21 1.3450(16) 2_666 ?
C21 S21 1.7588(8) . ?
C21 S22 1.7591(8) . ?
S21 C22 1.7437(9) . ?
S22 C23 1.7447(10) . ?
C22 C23 1.3252(13) . ?
C22 H22 0.899(11) . ?
C23 H23 0.873(11) . ?
C31 C31 1.3414(16) 2_756 ?
C31 S32 1.7613(8) . ?
C31 S31 1.7606(8) . ?
S31 C32 1.7455(10) . ?
S32 C33 1.7427(10) . ?
C32 C33 1.3274(14) . ?
C32 H32 0.883(11) . ?
C33 H33 0.917(11) . ?
C41 C41 1.3428(16) 2_657 ?
C41 S42 1.7601(8) . ?
C41 S41 1.7614(8) . ?
S41 C42 1.7451(9) . ?
S42 C43 1.7466(9) . ?
C42 C43 1.3244(13) . ?
C42 H42 0.877(11) . ?
C43 H43 0.906(11) . ?
