#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/40/7204054.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_7204054
loop_
_publ_author_name
'Ise, Toshihiro'
'Mori, Takehiko'
'Takahashi, Kazuko'
_publ_section_title
;
 Preparation, crystal structures and electrical properties of PF6 and
 AsF6 salts of a novel furopyrazine-extended donor (BDTFP) with a
 two-leg ladder type orbital overlapping mode
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              264
_journal_paper_doi               10.1039/b008758k
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C27 H12 As Cl F6 N4 O2 S8'
_chemical_formula_weight         905.26
_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                104.21(2)
_cell_angle_beta                 102.92(3)
_cell_angle_gamma                96.42(5)
_cell_formula_units_Z            2
_cell_length_a                   15.66(2)
_cell_length_b                   16.531(10)
_cell_length_c                   6.980(3)
_cell_measurement_temperature    288.2
_cell_volume                     1681(3)
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    DirectMethod
_diffrn_measured_fraction_theta_full 0.4629
_diffrn_measured_fraction_theta_max 0.4629
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4577
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         1.72
_refine_diff_density_min         -2.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.241
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     402
_refine_ls_number_reflns         1749
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.3952
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                1749
_reflns_number_total             4577
_reflns_threshold_expression     F²>4.0σ(F²)
_cod_data_source_file            b008758k.txt
_cod_data_source_block           RU3B
_cod_original_cell_volume        1680(2)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C27 H12 As Cl F6 N4 O2 S8 '
_cod_database_code               7204054
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
As As 0.1857(2) 0.7053(2) 0.5563(5) 0.0605(8) Uiso 1.00 d . . .
Cl Cl 0.000(2) 1.118(2) 0.833(5) 0.19(1) Uani 0.50 d P . .
S1 S 0.2274(4) 0.0674(3) 0.7350(10) 0.050(2) Uani 1.00 d . . .
S2 S 0.4214(4) 0.0786(3) 0.8584(9) 0.045(2) Uani 1.00 d . . .
S3 S 0.1166(4) 0.3547(4) 0.8374(9) 0.052(2) Uani 1.00 d . . .
S4 S 0.2569(5) 0.5043(3) 1.0327(10) 0.058(2) Uani 1.00 d . . .
S5 S 0.2141(4) -0.0164(4) 0.179(1) 0.055(2) Uani 1.00 d . . .
S6 S 0.4072(4) -0.0058(4) 0.2920(9) 0.054(2) Uani 1.00 d . . .
S7 S 0.1051(5) 0.2694(4) 0.286(1) 0.067(2) Uani 1.00 d . . .
S8 S 0.2428(6) 0.4218(4) 0.4652(10) 0.065(2) Uani 1.00 d . . .
F1 F 0.092(1) 0.638(1) 0.434(5) 0.26(1) Uani 1.00 d . . .
F2 F 0.195(2) 0.678(2) 0.754(4) 0.21(1) Uani 1.00 d . . .
F3 F 0.280(1) 0.774(1) 0.680(4) 0.183(10) Uani 1.00 d . . .
F4 F 0.185(2) 0.736(2) 0.368(4) 0.26(2) Uani 1.00 d . . .
F5 F 0.125(1) 0.776(1) 0.658(4) 0.165(9) Uani 1.00 d . . .
F6 F 0.246(1) 0.6315(10) 0.473(4) 0.172(9) Uani 1.00 d . . .
O1 O 0.264(1) 0.2538(8) 0.876(2) 0.043(5) Uani 1.00 d . . .
O2 O 0.253(1) 0.1725(8) 0.317(2) 0.042(5) Uani 1.00 d . . .
N1 N 0.501(1) 0.277(1) 1.036(3) 0.059(7) Uani 1.00 d . . .
N2 N 0.440(1) 0.435(1) 1.112(3) 0.056(7) Uani 1.00 d . . .
N3 N 0.492(1) 0.189(1) 0.469(3) 0.048(2) Uiso 1.00 d . . .
N4 N 0.429(2) 0.352(1) 0.544(3) 0.071(8) Uani 1.00 d . . .
C1 C 0.269(2) -0.027(1) 0.696(4) 0.055(1) Uiso 1.00 d . . .
C2 C 0.355(2) -0.023(1) 0.747(3) 0.055(8) Uani 1.00 d . . .
C3 C 0.332(1) 0.132(1) 0.840(3) 0.040(7) Uani 1.00 d . . .
C4 C 0.340(1) 0.216(1) 0.900(3) 0.035(2) Uiso 1.00 d . . .
C5 C 0.414(1) 0.285(1) 0.992(3) 0.045(8) Uani 1.00 d . . .
C6 C 0.556(2) 0.350(2) 1.122(4) 0.08(1) Uani 1.00 d . . .
C7 C 0.523(2) 0.429(1) 1.162(4) 0.068(9) Uani 1.00 d . . .
C8 C 0.383(2) 0.361(1) 1.022(3) 0.058(8) Uani 1.00 d . . .
C9 C 0.289(2) 0.341(1) 0.952(3) 0.041(7) Uani 1.00 d . . .
C10 C 0.229(1) 0.394(1) 0.940(3) 0.028(2) Uiso 1.00 d . . .
C11 C 0.084(2) 0.454(1) 0.877(4) 0.060(8) Uani 1.00 d . . .
C12 C 0.148(2) 0.520(1) 0.966(4) 0.058(8) Uani 1.00 d . . .
C13 C 0.255(2) -0.108(1) 0.137(4) 0.058(8) Uani 1.00 d . . .
C14 C 0.341(2) -0.102(1) 0.191(4) 0.064(9) Uani 1.00 d . . .
C15 C 0.319(1) 0.047(1) 0.276(3) 0.036(6) Uani 1.00 d . . .
C16 C 0.327(2) 0.130(1) 0.334(3) 0.046(7) Uani 1.00 d . . .
C17 C 0.409(2) 0.199(1) 0.429(3) 0.042(7) Uani 1.00 d . . .
C18 C 0.545(2) 0.266(2) 0.550(4) 0.072(10) Uani 1.00 d . . .
C19 C 0.515(2) 0.341(2) 0.584(4) 0.074(1) Uiso 1.00 d . . .
C20 C 0.374(1) 0.277(1) 0.462(3) 0.038(1) Uiso 1.00 d . . .
C21 C 0.285(2) 0.260(1) 0.391(3) 0.043(1) Uiso 1.00 d . . .
C22 C 0.216(2) 0.309(1) 0.380(3) 0.058(8) Uani 1.00 d . . .
C23 C 0.067(2) 0.369(2) 0.327(4) 0.08(1) Uani 1.00 d . . .
C24 C 0.133(2) 0.436(2) 0.402(4) 0.08(1) Uani 1.00 d . . .
C25 C -0.003(3) 1.057(4) 0.67(1) 0.20(3) Uani 1.00 d . . .
C26 C 0.005(4) 0.977(5) 0.694(8) 0.20(2) Uani 1.00 d . . .
C27 C -0.002(3) 1.077(3) 0.489(10) 0.22(2) Uani 1.00 d . . .
H1 H 0.2300 -0.0823 0.6376 0.0632 Uiso 1.00 calc . . .
H2 H 0.3828 -0.0734 0.7248 0.0621 Uiso 1.00 calc . . .
H3 H 0.6219 0.3508 1.1592 0.0909 Uiso 1.00 calc . . .
H4 H 0.5680 0.4804 1.2300 0.0813 Uiso 1.00 calc . . .
H5 H 0.0204 0.4595 0.8343 0.0705 Uiso 1.00 calc . . .
H6 H 0.1346 0.5771 0.9939 0.0662 Uiso 1.00 calc . . .
H7 H 0.2165 -0.1624 0.0726 0.0681 Uiso 1.00 calc . . .
H8 H 0.3677 -0.1536 0.1749 0.0748 Uiso 1.00 calc . . .
H9 H 0.6084 0.2649 0.5839 0.0838 Uiso 1.00 calc . . .
H10 H 0.5615 0.3928 0.6443 0.0831 Uiso 1.00 calc . . .
H11 H 0.0030 0.3729 0.2961 0.0976 Uiso 1.00 calc . . .
H12 H 0.1183 0.4925 0.4229 0.0963 Uiso 1.00 calc . . .
H13 H 0.0043 0.9551 0.8105 0.2015 Uiso 1.00 calc . . .
H15 H -0.0034 1.1379 0.5021 0.2276 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
As As 0.050 2.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
F1 AS F2 94(1) . 1_555 1_555 yes
F1 AS F3 179(1) . 1_555 1_555 yes
F1 AS F4 90(1) . 1_555 1_555 yes
F1 AS F5 88.9(10) . 1_555 1_555 yes
F1 AS F6 90.7(9) . 1_555 1_555 yes
F2 AS F3 85(1) . 1_555 1_555 yes
F2 AS F4 174(1) . 1_555 1_555 yes
F2 AS F5 85(1) . 1_555 1_555 yes
F2 AS F6 89(1) . 1_555 1_555 yes
F3 AS F4 89(1) . 1_555 1_555 yes
F3 AS F5 90.8(9) . 1_555 1_555 yes
F3 AS F6 89.6(9) . 1_555 1_555 yes
F4 AS F5 95(1) . 1_555 1_555 yes
F4 AS F6 89(1) . 1_555 1_555 yes
F5 AS F6 174(1) . 1_555 1_555 yes
C1 S1 C3 94(1) . 1_555 1_555 yes
C2 S2 C3 94(1) . 1_555 1_555 yes
C10 S3 C11 95(1) . 1_555 1_555 yes
C10 S4 C12 94.0(10) . 1_555 1_555 yes
C13 S5 C15 93(1) . 1_555 1_555 yes
C14 S6 C15 92(1) . 1_555 1_555 yes
C22 S7 C23 97(1) . 1_555 1_555 yes
C22 S8 C24 94(1) . 1_555 1_555 yes
C4 O1 C9 109(1) . 1_555 1_555 yes
C16 O2 C21 108(1) . 1_555 1_555 yes
C5 N1 C6 113(2) . 1_555 1_555 yes
C7 N2 C8 115(2) . 1_555 1_555 yes
C17 N3 C18 108(1) . 1_555 1_555 yes
C19 N4 C20 110(2) . 1_555 1_555 yes
S1 C1 C2 118(1) . 1_555 1_555 yes
S2 C2 C1 116(1) . 1_555 1_555 yes
S1 C3 S2 115(1) . 1_555 1_555 yes
S1 C3 C4 120(1) . 1_555 1_555 yes
S2 C3 C4 124(1) . 1_555 1_555 yes
O1 C4 C3 120(1) . 1_555 1_555 yes
O1 C4 C5 105(1) . 1_555 1_555 yes
C3 C4 C5 134(2) . 1_555 1_555 yes
N1 C5 C4 125(2) . 1_555 1_555 yes
N1 C5 C8 125(2) . 1_555 1_555 yes
C4 C5 C8 109(2) . 1_555 1_555 yes
N1 C6 C7 120(2) . 1_555 1_555 yes
N2 C7 C6 124(2) . 1_555 1_555 yes
N2 C8 C5 120(2) . 1_555 1_555 yes
N2 C8 C9 132(2) . 1_555 1_555 yes
C5 C8 C9 106(1) . 1_555 1_555 yes
O1 C9 C8 109(1) . 1_555 1_555 yes
O1 C9 C10 122(1) . 1_555 1_555 yes
C8 C9 C10 128(2) . 1_555 1_555 yes
S3 C10 S4 115(1) . 1_555 1_555 yes
S3 C10 C9 120(1) . 1_555 1_555 yes
S4 C10 C9 124(1) . 1_555 1_555 yes
S3 C11 C12 116(2) . 1_555 1_555 yes
S4 C12 C11 119(1) . 1_555 1_555 yes
S5 C13 C14 117(1) . 1_555 1_555 yes
S6 C14 C13 120(1) . 1_555 1_555 yes
S5 C15 S6 115(1) . 1_555 1_555 yes
S5 C15 C16 120(1) . 1_555 1_555 yes
S6 C15 C16 123(1) . 1_555 1_555 yes
O2 C16 C15 122(1) . 1_555 1_555 yes
O2 C16 C17 106(1) . 1_555 1_555 yes
C15 C16 C17 130(2) . 1_555 1_555 yes
N3 C17 C16 127(1) . 1_555 1_555 yes
N3 C17 C20 129(1) . 1_555 1_555 yes
C16 C17 C20 103(2) . 1_555 1_555 yes
N3 C18 C19 125(2) . 1_555 1_555 yes
N4 C19 C18 126(2) . 1_555 1_555 yes
N4 C20 C17 120(2) . 1_555 1_555 yes
N4 C20 C21 129(2) . 1_555 1_555 yes
C17 C20 C21 110(1) . 1_555 1_555 yes
O2 C21 C20 111(1) . 1_555 1_555 yes
O2 C21 C22 113(1) . 1_555 1_555 yes
C20 C21 C22 135(2) . 1_555 1_555 yes
S7 C22 S8 114(1) . 1_555 1_555 yes
S7 C22 C21 125(1) . 1_555 1_555 yes
S8 C22 C21 119(1) . 1_555 1_555 yes
S7 C23 C24 113(2) . 1_555 1_555 yes
S8 C24 C23 120(2) . 1_555 1_555 yes
CL C25 C26 117(6) . 1_555 1_555 yes
CL C25 C27 119(5) . 1_555 1_555 yes
C26 C25 C27 122(5) . 1_555 1_555 yes
C25 C26 C27 109(4) . 1_555 2_576 yes
C25 C27 C26 127(4) . 1_555 2_576 yes
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
AS F1 1.65(2) . . yes
AS F2 1.53(3) . . yes
AS F3 1.67(2) . . yes
AS F4 1.52(3) . . yes
AS F5 1.70(2) . . yes
AS F6 1.70(2) . . yes
CL C25 1.32(6) . . yes
S1 C1 1.74(2) . . yes
S1 C3 1.75(2) . . yes
S2 C2 1.77(2) . . yes
S2 C3 1.73(2) . . yes
S3 C10 1.73(2) . . yes
S3 C11 1.75(2) . . yes
S4 C10 1.75(2) . . yes
S4 C12 1.74(3) . . yes
S5 C13 1.69(2) . . yes
S5 C15 1.74(2) . . yes
S6 C14 1.69(3) . . yes
S6 C15 1.72(2) . . yes
S7 C22 1.70(3) . . yes
S7 C23 1.79(3) . . yes
S8 C22 1.78(2) . . yes
S8 C24 1.73(4) . . yes
O1 C4 1.40(2) . . yes
O1 C9 1.38(2) . . yes
O2 C16 1.41(2) . . yes
O2 C21 1.41(2) . . yes
N1 C5 1.36(3) . . yes
N1 C6 1.32(3) . . yes
N2 C7 1.29(3) . . yes
N2 C8 1.34(3) . . yes
N3 C17 1.31(3) . . yes
N3 C18 1.35(3) . . yes
N4 C19 1.36(3) . . yes
N4 C20 1.35(3) . . yes
C1 C2 1.31(3) . . yes
C3 C4 1.34(3) . . yes
C4 C5 1.43(3) . . yes
C5 C8 1.39(3) . . yes
C6 C7 1.45(4) . . yes
C8 C9 1.42(3) . . yes
C9 C10 1.36(3) . . yes
C11 C12 1.31(3) . . yes
C13 C14 1.29(3) . . yes
C15 C16 1.32(3) . . yes
C16 C17 1.52(3) . . yes
C17 C20 1.44(3) . . yes
C18 C19 1.36(3) . . yes
C20 C21 1.34(3) . . yes
C21 C22 1.42(3) . . yes
C23 C24 1.33(4) . . yes
C25 C26 1.38(7) . . yes
C25 C27 1.37(7) . . yes
C26 C27 1.35(8) . 2_576 yes
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
CL S7 3.44(2) . 1_566 ?
CL S5 3.55(3) . 2_566 ?
S1 C25 3.51(4) . 1_545 ?
S1 C26 3.55(6) . 1_545 ?
S2 S6 3.333(8) . 2_656 ?
S3 F1 3.43(2) . 2_566 ?
S3 C23 3.55(3) . . ?
S4 F6 3.32(2) . 1_556 ?
S5 C1 3.57(3) . . ?
S6 C2 3.52(2) . . ?
S6 S6 3.57(1) . 2_656 ?
S8 F6 3.45(2) . . ?
S8 C10 3.51(2) . . ?
S8 C10 3.54(2) . 1_554 ?
F1 C11 3.07(3) . 2_566 ?
F1 C23 3.31(4) . 2_566 ?
F1 C24 3.44(4) . . ?
F2 C12 3.40(4) . . ?
F3 C1 3.29(3) . 1_565 ?
F3 C2 3.31(3) . 1_565 ?
F3 C13 3.43(4) . 1_566 ?
F3 C14 3.50(3) . 1_566 ?
F3 C18 3.52(3) . 2_666 ?
F4 C13 3.57(4) . 1_565 ?
F5 C13 3.46(3) . 1_566 ?
F5 C27 3.48(4) . 2_576 ?
F6 C24 3.38(3) . . ?
F6 C12 3.47(3) . 1_554 ?
F6 C18 3.57(3) . 2_666 ?
O1 C21 3.50(3) . . ?
O1 C21 3.51(3) . 1_556 ?
N1 C18 3.55(3) . 1_556 ?
N1 C18 3.58(3) . . ?
N2 C7 3.37(3) . 2_667 ?
N2 N2 3.56(4) . 2_667 ?
N4 C8 3.54(3) . . ?
N4 C7 3.59(3) . 2_667 ?
C3 C16 3.47(3) . 1_556 ?
C3 C16 3.51(3) . . ?
C4 C20 3.57(3) . . ?
C5 C20 3.51(3) . 1_556 ?
C5 C20 3.57(3) . . ?
C6 C19 3.46(4) . 1_556 ?
C9 C22 3.56(3) . 1_556 ?
C11 C24 3.52(4) . . ?
