#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:30:04 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301811 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/00/4000046.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_4000046
loop_
_publ_author_name
'Yamada, Jun-ichi'
'Oka, Rika'
'Mangetsu, Takashi'
'Akutsu, Hiroki'
'Nakatsuji, Shin'ichi'
'Nishikawa, Hiroyuki'
'Ikemoto, Isao'
'Kikuchi, Koichi'
_publ_section_title
;
 Tetrathiafulvalene Derivatives Linking a Dichalcogenolane Ring through the
 σ-Bond: New Donor Components for Organic Metals
;
_journal_coden_ASTM              CMATEX
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1770
_journal_page_last               1777
_journal_paper_doi               10.1021/cm000842x
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'C23 H12 N4 O2 S8'
_chemical_formula_weight         632.85
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.35(2)
_cell_angle_beta                 105.766(13)
_cell_angle_gamma                95.495(8)
_cell_formula_units_Z            2
_cell_length_a                   8.0813(4)
_cell_length_b                   24.418(3)
_cell_length_c                   6.707(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      37.8
_cell_measurement_theta_min      22.5
_cell_volume                     1267.2(4)
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       theta/2theta
_diffrn_orient_matrix_UB_11      -0.12226
_diffrn_orient_matrix_UB_12      0.00049
_diffrn_orient_matrix_UB_13      0.00555
_diffrn_orient_matrix_UB_21      -0.03242
_diffrn_orient_matrix_UB_22      -0.03550
_diffrn_orient_matrix_UB_23      -0.08278
_diffrn_orient_matrix_UB_31      0.02654
_diffrn_orient_matrix_UB_32      -0.02083
_diffrn_orient_matrix_UB_33      0.13093
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02703
_diffrn_reflns_av_sigmaI/netI    0.090
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7971
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        -3.53
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_type   PSI
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             644.00
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.1
_reflns_number_gt                3449
_reflns_number_total             7392
_reflns_threshold_expression     I>3.00σ(I)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C23 H12 N4 O2 S8 '
_cod_database_code               4000046
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
S(1) 1.11582(10) 0.64285(4) 0.8439(1) 0.0704(3) 1.000 . Uani d ?
S(2) 0.97347(11) 0.62426(4) 1.20436(12) 0.0694(3) 1.000 . Uani d ?
S(3) 0.88319(9) 0.54273(3) 0.61524(11) 0.0523(2) 1.000 . Uani d ?
S(4) 0.74076(10) 0.52400(3) 0.97353(11) 0.0563(3) 1.000 . Uani d ?
S(5) 0.65958(9) 0.43207(3) 0.38750(11) 0.0434(2) 1.000 . Uani d ?
S(6) 0.51516(10) 0.41465(3) 0.74497(12) 0.0539(3) 1.000 . Uani d ?
S(7) 0.45029(9) 0.32479(3) 0.17569(11) 0.0468(2) 1.000 . Uani d ?
S(8) 0.30765(10) 0.30833(3) 0.53712(13) 0.0614(3) 1.000 . Uani d ?
O(1) 0.6670(2) 0.26132(8) 0.5315(3) 0.0635(7) 1.000 . Uani d ?
O(2) 0.5320(2) 0.20201(8) 0.2622(3) 0.0719(7) 1.000 . Uani d ?
N(1) 0.6156(3) 0.12422(11) 0.8602(4) 0.0802(11) 1.000 . Uani d ?
N(2) 0.1857(3) 0.22196(10) 0.8635(4) 0.0603(9) 1.000 . Uani d ?
N(3) -0.0882(3) -0.16093(10) 0.6857(4) 0.0641(9) 1.000 . Uani d ?
N(4) -0.4973(3) -0.05719(11) 0.6617(4) 0.0717(10) 1.000 . Uani d ?
C(1) 1.0670(4) 0.6754(1) 1.0621(6) 0.0731(12) 1.000 . Uani d ?
C(2) 0.9541(3) 0.58940(11) 0.8240(4) 0.0482(9) 1.000 . Uani d ?
C(3) 0.8910(3) 0.58011(11) 0.9874(4) 0.0478(9) 1.000 . Uani d ?
C(4) 0.7467(3) 0.50115(11) 0.7274(4) 0.0420(8) 1.000 . Uani d ?
C(5) 0.6499(3) 0.45595(11) 0.6307(4) 0.0418(8) 1.000 . Uani d ?
C(6) 0.5183(3) 0.37348(10) 0.3812(4) 0.0397(8) 1.000 . Uani d ?
C(7) 0.4541(3) 0.36569(10) 0.5436(4) 0.0452(9) 1.000 . Uani d ?
C(8) 0.3740(3) 0.27357(11) 0.3358(4) 0.0467(9) 1.000 . Uani d ?
C(9) 0.5069(4) 0.23366(12) 0.4248(5) 0.0548(10) 1.000 . Uani d ?
C(10) 0.7922(4) 0.2288(2) 0.4920(7) 0.081(1) 1.000 . Uani d ?
C(11) 0.7111(6) 0.1949(2) 0.3158(10) 0.120(2) 1.000 . Uani d ?
C(12) 0.4745(4) 0.12599(12) 0.8538(4) 0.0542(10) 1.000 . Uani d ?
C(13) 0.2366(3) 0.18070(12) 0.8514(4) 0.0455(9) 1.000 . Uani d ?
C(14) 0.2948(3) 0.12803(11) 0.8381(4) 0.0439(8) 1.000 . Uani d ?
C(15) 0.1811(3) 0.08012(10) 0.8067(4) 0.0384(8) 1.000 . Uani d ?
C(16) 0.2364(3) 0.02646(11) 0.8005(4) 0.0410(8) 1.000 . Uani d ?
C(17) -0.0010(3) 0.08275(11) 0.7794(4) 0.0423(8) 1.000 . Uani d ?
C(18) 0.1254(4) -0.01897(11) 0.7691(4) 0.0421(8) 1.000 . Uani d ?
C(19) -0.1120(3) 0.03735(12) 0.7450(4) 0.0429(8) 1.000 . Uani d ?
C(20) -0.0571(3) -0.01630(10) 0.7387(4) 0.0389(8) 1.000 . Uani d ?
C(21) -0.1735(3) -0.06306(11) 0.7076(4) 0.0424(8) 1.000 . Uani d ?
C(22) -0.1235(3) -0.11704(12) 0.6963(4) 0.0443(9) 1.000 . Uani d ?
C(23) -0.3542(4) -0.05975(11) 0.6813(4) 0.0497(9) 1.000 . Uani d ?
H(1) 1.176(3) 0.6916(10) 1.151(4) 0.051 1.000 . Uiso d ?
H(1) 0.983(3) 0.7024(10) 1.012(4) 0.051 1.000 . Uiso d ?
H(8) 0.269(3) 0.2537(10) 0.236(4) 0.051 1.000 . Uiso d ?
H(9) 0.461(3) 0.2077(10) 0.522(4) 0.051 1.000 . Uiso d ?
H(10) 0.826(3) 0.2068(10) 0.627(4) 0.051 1.000 . Uiso d ?
H(10) 0.871(3) 0.2534(11) 0.481(4) 0.051 1.000 . Uiso d ?
H(11) 0.744(3) 0.1784(12) 0.192(4) 0.051 1.000 . Uiso d ?
H(11) 0.710(4) 0.1661(11) 0.333(6) 0.051 1.000 . Uiso d ?
H(16) 0.355(3) 0.0240(10) 0.826(4) 0.051 1.000 . Uiso d ?
H(17) -0.038(3) 0.1179(10) 0.769(4) 0.051 1.000 . Uiso d ?
H(18) 0.158(3) -0.0512(10) 0.770(4) 0.051 1.000 . Uiso d ?
H(19) -0.226(3) 0.0391(10) 0.715(4) 0.051 1.000 . Uiso d ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139089088
