#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:04:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180371 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/40/7204059.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_7204059
loop_
_publ_author_name
'Jigami, Tetsuya'
'Kodani, Mie'
'Murakami, Satoshi'
'Takimiya, Kazuo'
'Aso, Yoshio'
'Otsubo, Tetsuo'
_publ_section_title
;
 Synthesis and properties of novel heterocycle-fused TTF-type electron
 donors: bis(propylenethio)tetrathiafulvalene (BPT-TTF),
 bis(propyleneseleno)tetrathiafulvalene (BPS-TTF), and their
 tetraselenafulvalene analogues (BPT-TSF and BPS-TSF)
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1026
_journal_paper_doi               10.1039/b009700o
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C24 H24 As F6 S4 Se8'
_chemical_formula_weight         1261.29
_chemical_name_common            (BPT-TSF)2AsF6
_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'
_audit_creation_date             'Tue Aug  9 21:31:56 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                96.09(3)
_cell_angle_beta                 100.43(5)
_cell_angle_gamma                87.10(5)
_cell_formula_units_Z            1
_cell_length_a                   7.891(6)
_cell_length_b                   16.406(5)
_cell_length_c                   6.629(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.1
_cell_measurement_theta_min      14.9
_cell_volume                     838.8(8)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.02657
_diffrn_orient_matrix_UB_12      -0.05895
_diffrn_orient_matrix_UB_13      -0.04244
_diffrn_orient_matrix_UB_21      -0.00037
_diffrn_orient_matrix_UB_22      0.00886
_diffrn_orient_matrix_UB_23      -0.14702
_diffrn_orient_matrix_UB_31      0.12615
_diffrn_orient_matrix_UB_32      -0.01441
_diffrn_orient_matrix_UB_33      0.01849
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4190
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0.27
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.995
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             591.00
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.56
_refine_ls_extinction_coef       0.0027(5)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   3.303
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.0200
_refine_ls_shift/su_mean         0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00001|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0340
_refine_ls_wR_factor_ref         0.0340
_reflns_number_gt                2892
_reflns_number_total             3906
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b009700o.txt
_cod_data_source_block           (7)2AsF6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file 'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags' tag replaced with '_atom_site_calc_flag' 
tag as specified in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'tag replaced with '_atom_type_scat_dispersion_imag' 
tag as specified in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_database_code               7204059
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
Se(1) Se -0.39783(8) -0.37110(4) -0.80743(9) 0.0412(2) Uani 1.00 d . . .
Se(3) Se -0.31575(8) -0.31346(4) -0.33187(9) 0.0427(2) Uani 1.00 d . . .
Se(10) Se -0.19766(9) -0.50669(4) -0.23045(9) 0.0458(2) Uani 1.00 d . . .
Se(12) Se -0.27227(9) -0.56531(4) -0.70566(9) 0.0442(2) Uani 1.00 d . . .
As(19) As 0.0000 0.0000 0.0000 0.0518(3) Uani 1.00 d S . .
S(6) S -0.4739(3) -0.1972(1) -0.9196(3) 0.0488(6) Uani 0.89 d P . .
S(15) S -0.0826(3) -0.6750(1) -0.1147(3) 0.0537(7) Uani 0.77 d P . .
F(20) F 0.1849(7) 0.0394(5) -0.0070(8) 0.165(3) Uani 1.00 d . . .
F(21) F 0.0790(6) -0.0270(3) 0.2401(6) 0.095(2) Uani 1.00 d . . .
F(22) F 0.0628(10) -0.0891(3) -0.1048(8) 0.166(3) Uani 1.00 d . . .
C(2) C -0.3190(7) -0.4005(3) -0.5388(8) 0.034(2) Uani 1.00 d . . .
C(4) C -0.3802(7) -0.2324(3) -0.5180(8) 0.037(2) Uani 1.00 d . . .
C(5) C -0.4158(7) -0.2580(3) -0.7187(9) 0.037(2) Uani 1.00 d . . .
C(7) C -0.4838(9) -0.0971(4) -0.7796(10) 0.053(2) Uani 1.00 d . . .
C(8) C -0.3452(9) -0.0864(4) -0.5875(10) 0.053(2) Uani 1.00 d . . .
C(9) C -0.3733(7) -0.1410(3) -0.4149(8) 0.059(2) Uani 1.28 d P . .
C(11) C -0.2722(7) -0.4778(3) -0.5001(8) 0.038(2) Uani 1.00 d . . .
C(13) C -0.1857(7) -0.6430(3) -0.5184(8) 0.038(2) Uani 1.00 d . . .
C(14) C -0.1556(7) -0.6177(3) -0.3176(9) 0.037(2) Uani 1.00 d . . .
C(16) C -0.039(1) -0.7681(4) -0.250(1) 0.090(3) Uani 1.00 d . . .
C(17) C -0.133(1) -0.7938(4) -0.440(1) 0.086(3) Uani 1.00 d . . .
C(18) C -0.1668(5) -0.7379(2) -0.6353(6) 0.043(1) Uani 1.62 d P . .
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) 
;
S S 0.125 0.123
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) 
;
Se Se -0.093 2.226
;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) 
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -4 0
-1 -5 1
-1 -4 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
C(2) Se(1) C(5) 93.5(2) 1_555 1_555 1_555 yes
C(2) Se(3) C(4) 94.5(2) 1_555 1_555 1_555 yes
C(11) Se(10) C(14) 93.7(2) 1_555 1_555 1_555 yes
C(11) Se(12) C(13) 94.0(2) 1_555 1_555 1_555 yes
F(20) As(19) F(20) 180.0 1_555 1_555 2_555 yes
F(20) As(19) F(21) 89.9(2) 1_555 1_555 1_555 yes
F(20) As(19) F(21) 90.1(2) 1_555 1_555 2_555 yes
F(20) As(19) F(22) 91.3(3) 1_555 1_555 1_555 yes
F(20) As(19) F(22) 88.7(3) 1_555 1_555 2_555 yes
F(20) As(19) F(21) 90.1(2) 2_555 1_555 1_555 yes
F(20) As(19) F(21) 89.9(2) 2_555 1_555 2_555 yes
F(20) As(19) F(22) 88.7(3) 2_555 1_555 1_555 yes
F(20) As(19) F(22) 91.3(3) 2_555 1_555 2_555 yes
F(21) As(19) F(21) 180.0 1_555 1_555 2_555 yes
F(21) As(19) F(22) 90.9(2) 1_555 1_555 1_555 yes
F(21) As(19) F(22) 89.1(2) 1_555 1_555 2_555 yes
F(21) As(19) F(22) 89.1(2) 2_555 1_555 1_555 yes
F(21) As(19) F(22) 90.9(2) 2_555 1_555 2_555 yes
F(22) As(19) F(22) 180.0 1_555 1_555 2_555 yes
C(5) S(6) C(7) 100.9(3) 1_555 1_555 1_555 yes
C(14) S(15) C(16) 99.9(3) 1_555 1_555 1_555 yes
Se(1) C(2) Se(3) 114.4(3) 1_555 1_555 1_555 yes
Se(1) C(2) C(11) 122.3(4) 1_555 1_555 1_555 yes
Se(3) C(2) C(11) 123.3(4) 1_555 1_555 1_555 yes
Se(3) C(4) C(5) 117.6(4) 1_555 1_555 1_555 yes
Se(3) C(4) C(9) 114.9(4) 1_555 1_555 1_555 yes
C(5) C(4) C(9) 127.4(4) 1_555 1_555 1_555 yes
Se(1) C(5) S(6) 113.4(3) 1_555 1_555 1_555 yes
Se(1) C(5) C(4) 119.8(4) 1_555 1_555 1_555 yes
S(6) C(5) C(4) 126.8(4) 1_555 1_555 1_555 yes
S(6) C(7) C(8) 112.9(4) 1_555 1_555 1_555 yes
C(7) C(8) C(9) 112.7(5) 1_555 1_555 1_555 yes
C(4) C(9) C(8) 106.3(4) 1_555 1_555 1_555 yes
Se(10) C(11) Se(12) 114.4(3) 1_555 1_555 1_555 yes
Se(10) C(11) C(2) 121.9(4) 1_555 1_555 1_555 yes
Se(12) C(11) C(2) 123.7(4) 1_555 1_555 1_555 yes
Se(12) C(13) C(14) 118.5(4) 1_555 1_555 1_555 yes
Se(12) C(13) C(18) 112.6(3) 1_555 1_555 1_555 yes
C(14) C(13) C(18) 128.9(4) 1_555 1_555 1_555 yes
Se(10) C(14) S(15) 112.5(3) 1_555 1_555 1_555 yes
Se(10) C(14) C(13) 119.4(4) 1_555 1_555 1_555 yes
S(15) C(14) C(13) 128.1(4) 1_555 1_555 1_555 yes
S(15) C(16) C(17) 122.3(6) 1_555 1_555 1_555 yes
C(16) C(17) C(18) 123.4(6) 1_555 1_555 1_555 yes
C(13) C(18) C(17) 102.2(4) 1_555 1_555 1_555 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
Se(1) C(2) 1.884(5) 1_555 1_555 yes
Se(1) C(5) 1.891(5) 1_555 1_555 yes
Se(3) C(2) 1.869(5) 1_555 1_555 yes
Se(3) C(4) 1.896(5) 1_555 1_555 yes
Se(10) C(11) 1.880(5) 1_555 1_555 yes
Se(10) C(14) 1.882(5) 1_555 1_555 yes
Se(12) C(11) 1.870(5) 1_555 1_555 yes
Se(12) C(13) 1.888(5) 1_555 1_555 yes
As(19) F(20) 1.635(4) 1_555 1_555 yes
As(19) F(20) 1.635(4) 1_555 2_555 yes
As(19) F(21) 1.696(4) 1_555 1_555 yes
As(19) F(21) 1.696(4) 1_555 2_555 yes
As(19) F(22) 1.645(5) 1_555 1_555 yes
As(19) F(22) 1.645(5) 1_555 2_555 yes
S(6) C(5) 1.728(5) 1_555 1_555 yes
S(6) C(7) 1.808(6) 1_555 1_555 yes
S(15) C(14) 1.721(5) 1_555 1_555 yes
S(15) C(16) 1.743(7) 1_555 1_555 yes
C(2) C(11) 1.342(7) 1_555 1_555 yes
C(4) C(5) 1.335(7) 1_555 1_555 yes
C(4) C(9) 1.582(7) 1_555 1_555 yes
C(7) C(8) 1.515(8) 1_555 1_555 yes
C(8) C(9) 1.583(7) 1_555 1_555 yes
C(13) C(14) 1.329(7) 1_555 1_555 yes
C(13) C(18) 1.680(6) 1_555 1_555 yes
C(16) C(17) 1.367(10) 1_555 1_555 yes
C(17) C(18) 1.647(7) 1_555 1_555 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
Se(3) S(6) 3.543(2) 1_555 1_556 ?
F(20) C(7) 3.194(8) 1_555 2_554 ?
F(20) C(9) 3.252(8) 1_555 2_555 ?
F(20) C(8) 3.343(8) 1_555 2_554 ?
F(20) C(7) 3.581(9) 1_555 1_656 ?
F(21) C(8) 3.310(8) 1_555 2_555 ?
F(21) C(17) 3.321(7) 1_555 2_545 ?
F(21) C(16) 3.392(8) 1_555 2_545 ?
F(22) C(18) 3.308(6) 1_555 2_544 ?
F(22) C(16) 3.514(9) 1_555 2_545 ?
F(22) C(17) 3.525(9) 1_555 2_544 ?
