#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/41/7204180.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_7204180
loop_
_publ_author_name
'Sekizaki, Shuichi'
'Tada, Chiyoko'
'Yamochi, Hideki'
'Saito, Gunzi'
_publ_section_title
;
 Structural aspects of a series of cation radical salts of
 tetrathiotetracene (TTT) with 2-alkoxy-1,1,3,3-tetracyanoallyl anions
 (RO-TCA--; R = Me, Et, Prn, Bun)
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2293
_journal_paper_doi               10.1039/b105340j
_journal_volume                  11
_journal_year                    2001
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C18 H8 S4 1+,2(C9 H5 N4 O1 1-)'
_chemical_formula_sum            'C36 H18 N8 O2 S4'
_chemical_formula_weight         722.86
_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_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                105.06(1)
_cell_angle_beta                 91.61(1)
_cell_angle_gamma                116.51(1)
_cell_formula_units_Z            1
_cell_length_a                   7.814(1)
_cell_length_b                   8.649(2)
_cell_length_c                   14.448(2)
_cell_measurement_reflns_used    ??
_cell_measurement_temperature    298
_cell_measurement_theta_max      ??
_cell_measurement_theta_min      ??
_cell_volume                     832.0(3)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_molecular_graphics    Crystan
_computing_publication_material  Crystan
_computing_structure_refinement  Crystan
_computing_structure_solution    Crystan
_diffrn_measurement_device       'Mac Science MXC3-chi'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_type           'Mo K-alpha'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4198
_diffrn_reflns_theta_max         26.47
_exptl_absorpt_coefficient_mu    3.189
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      1.448
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   0.650
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2256
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.0011
_refine_ls_shift/esd_mean        0.0002
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          2256
_reflns_number_total             3821
_reflns_observed_criterion       refl_observed_if_I_>_3.00_sigma(I)
_cod_data_source_file            b105340j.txt
_cod_data_source_block           (TTT)(EtO-TCA)2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Unit' changed to 'unit'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 25 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        832.0(2)
_cod_original_sg_symbol_H-M      'P-1  '
_cod_original_formula_sum        'C36 H18 N8 O2 S4      '
_cod_database_code               7204180
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_thermal_displace_type
S1 0.19698(16) 0.42746(12) 0.50901(7) 0.0438(5) 1.000 Uani
S2 0.25248(16) 0.28773(12) 0.38700(7) 0.0461(5) 1.000 Uani
O11 0.7933(4) -0.0791(4) 0.1651(2) 0.056(2) 1.000 Uani
N11 0.7278(7) 0.1908(5) 0.3599(3) 0.083(3) 1.000 Uani
N12 0.4556(6) -0.3337(5) 0.4027(3) 0.062(2) 1.000 Uani
N13 0.4161(11) -0.6721(6) 0.1979(4) 0.131(4) 1.000 Uani
N14 0.7777(7) -0.4686(7) 0.0017(3) 0.092(3) 1.000 Uani
C1 0.0667(5) 0.2434(4) 0.5474(3) 0.035(2) 1.000 Uani
C2 0.0498(5) 0.0810(4) 0.4879(3) 0.033(2) 1.000 Uani
C3 0.1335(5) 0.0799(5) 0.4042(3) 0.035(2) 1.000 Uani
C4 0.1186(6) -0.0857(5) 0.3399(3) 0.035(2) 1.000 Uani
C5 0.1968(6) -0.0903(5) 0.2539(3) 0.044(2) 1.000 Uani
C6 0.1764(7) -0.2524(5) 0.1942(3) 0.049(2) 1.000 Uani
C7 0.0817(7) -0.4107(6) 0.2187(3) 0.052(2) 1.000 Uani
C8 0.0026(6) -0.4110(5) 0.3023(3) 0.045(2) 1.000 Uani
C9 0.0173(5) -0.2504(5) 0.3645(3) 0.035(2) 1.000 Uani
C11 0.6851(6) 0.0402(6) 0.3288(3) 0.051(2) 1.000 Uani
C12 0.5344(6) -0.2536(5) 0.3519(3) 0.042(2) 1.000 Uani
C13 0.5150(9) -0.5420(6) 0.1821(3) 0.075(3) 1.000 Uani
C14 0.7181(7) -0.4302(6) 0.0698(3) 0.059(3) 1.000 Uani
C15 0.6334(6) -0.1468(5) 0.2929(3) 0.041(2) 1.000 Uani
C16 0.6820(6) -0.2124(5) 0.2034(3) 0.042(2) 1.000 Uani
C17 0.6382(7) -0.3898(6) 0.1546(3) 0.050(2) 1.000 Uani
C18 0.7156(13) -0.0704(12) 0.0803(6) 0.161(7) 1.000 Uani
C19 0.7892(15) 0.0784(11) 0.0544(7) 0.169(7) 1.000 Uani
H5 0.265(6) 0.016(5) 0.234(3) 0.04(1) 1.000 Uiso
H6 0.223(6) -0.258(6) 0.140(3) 0.05(1) 1.000 Uiso
H7 0.068(7) -0.517(6) 0.180(3) 0.07(2) 1.000 Uiso
H8 -0.064(6) -0.514(6) 0.319(3) 0.06(1) 1.000 Uiso
H18A 0.58250 -0.10006 0.08389 0.050 1.000 Uiso
H18B 0.72030 -0.16266 0.02809 0.050 1.000 Uiso
H19A 0.73637 0.08657 -0.00381 0.050 1.000 Uiso
H19B 0.92087 0.10447 0.04909 0.050 1.000 Uiso
H19C 0.78907 0.17237 0.10719 0.050 1.000 Uiso
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 S1 C1 95.7(2) . . . ?
S1 S2 C3 96.3(2) . . . ?
C16 O11 C18 119.1(5) . . . ?
S1 C1 C2 114.5(3) . . . ?
S1 C1 C9 124.6(3) . . 2_556 ?
C2 C1 C9 120.9(4) . . 2_556 ?
C1 C2 C2 120.6(4) . . 2_556 ?
C1 C2 C3 119.2(4) . . . ?
C2 C2 C3 120.2(4) 2_556 . . ?
S2 C3 C2 114.2(3) . . . ?
S2 C3 C4 124.7(3) . . . ?
C2 C3 C4 121.1(4) . . . ?
C3 C4 C5 121.9(4) . . . ?
C3 C4 C9 118.7(4) . . . ?
C5 C4 C9 119.3(4) . . . ?
C4 C5 C6 119.8(4) . . . ?
C5 C6 C7 120.9(4) . . . ?
C6 C7 C8 120.8(4) . . . ?
C7 C8 C9 120.5(4) . . . ?
C1 C9 C4 118.5(4) 2_556 . . ?
C1 C9 C8 122.8(4) 2_556 . . ?
C4 C9 C8 118.8(4) . . . ?
N11 C11 C15 178.4(5) . . . ?
N12 C12 C15 177.1(5) . . . ?
N13 C13 C17 175.0(6) . . . ?
N14 C14 C17 177.7(6) . . . ?
C11 C15 C12 115.8(4) . . . ?
C11 C15 C16 119.3(4) . . . ?
C12 C15 C16 124.9(4) . . . ?
O11 C16 C15 113.4(4) . . . ?
O11 C16 C17 118.6(4) . . . ?
C15 C16 C17 128.0(4) . . . ?
C13 C17 C14 114.6(4) . . . ?
C13 C17 C16 124.8(5) . . . ?
C14 C17 C16 120.7(4) . . . ?
O11 C18 C19 122.0(8) . . . ?
C4 C5 H5 122.3(24) . . . ?
C6 C5 H5 117.9(24) . . . ?
C5 C6 H6 120.8(28) . . . ?
C7 C6 H6 118.4(28) . . . ?
C6 C7 H7 120.9(31) . . . ?
C8 C7 H7 118.3(31) . . . ?
C7 C8 H8 122.7(29) . . . ?
C9 C8 H8 116.8(29) . . . ?
O11 C18 H18A 107.3(8) . . . ?
O11 C18 H18B 106.2(8) . . . ?
C19 C18 H18A 105.6(9) . . . ?
C19 C18 H18B 106.2(9) . . . ?
H18A C18 H18B 109.0(9) . . . ?
C18 C19 H19A 122.9(10) . . . ?
C18 C19 H19B 104.8(9) . . . ?
C18 C19 H19C 106.7(9) . . . ?
H19A C19 H19B 106.5(9) . . . ?
H19A C19 H19C 106.5(10) . . . ?
H19B C19 H19C 109.0(9) . . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 S2 2.040(2) . . ?
S1 C1 1.709(4) . . ?
S2 C3 1.705(4) . . ?
O11 C16 1.361(6) . . ?
O11 C18 1.387(9) . . ?
N11 C11 1.145(6) . . ?
N12 C12 1.144(6) . . ?
N13 C13 1.132(8) . . ?
N14 C14 1.136(7) . . ?
C1 C2 1.390(5) . . ?
C1 C9 1.448(6) . 2_556 ?
C2 C2 1.409(5) . 2_556 ?
C2 C3 1.391(6) . . ?
C3 C4 1.443(5) . . ?
C4 C5 1.399(6) . . ?
C4 C9 1.433(5) . . ?
C5 C6 1.378(6) . . ?
C6 C7 1.382(7) . . ?
C7 C8 1.372(7) . . ?
C8 C9 1.397(6) . . ?
C11 C15 1.420(6) . . ?
C12 C15 1.409(6) . . ?
C13 C17 1.407(7) . . ?
C14 C17 1.424(7) . . ?
C15 C16 1.407(6) . . ?
C16 C17 1.387(6) . . ?
C18 C19 1.314(13) . . ?
C5 H5 0.95(5) . . ?
C6 H6 0.88(5) . . ?
C7 H7 0.90(5) . . ?
C8 H8 0.91(5) . . ?
C18 H18A 0.960 . . ?
C18 H18B 0.960 . . ?
C19 H19A 0.960 . . ?
C19 H19B 0.960 . . ?
C19 H19C 0.960 . . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S1 N11 3.129(4) 1_555 2_666 ?
S1 N12 2.967(4) 1_555 1_565 ?
S2 N12 2.871(4) 1_555 1_565 ?
S2 N13 3.085(6) 1_555 1_565 ?
N11 H8 2.58(5) 1_555 1_665 ?
N12 C1 3.466(6) 1_555 2_656 ?
N13 H5 2.62(4) 1_555 1_545 ?
N14 C6 3.353(6) 1_555 2_645 ?
N14 H6 2.69(4) 1_555 2_645 ?
C1 C12 3.358(5) 1_555 2_656 ?
