#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/29/7212972.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7212972
loop_
_publ_author_name
'Iyoda, Masahiko'
'Ogura, Eiji'
'Hara, Kenji'
'Kuwatani, Yoshiyuki'
'Nishikawa, Hiroyuki'
'Sato, Tatsuo'
'Kikuchi, Koichi'
'Ikemoto, Isao'
'Mori, Takehiko'
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Conducting charge-transfer and radical ion salts based on
 bitetrathiafulvalenes; an approach to organic metals using stoichiometry
 control
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              335
_journal_paper_doi               10.1039/a808053d
_journal_volume                  9
_journal_year                    1999
_chemical_formula_sum            'C16 H10 Cl O8 S8'
_chemical_formula_weight         622.18
_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             'Mon May 11 23:52:43 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                94.18(2)
_cell_angle_beta                 97.37(2)
_cell_angle_gamma                100.32(1)
_cell_formula_units_Z            2
_cell_length_a                   9.937(2)
_cell_length_b                   13.685(2)
_cell_length_c                   8.431(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      12.1
_cell_volume                     1113.2(5)
_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
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.09470
_diffrn_orient_matrix_UB_12      0.03865
_diffrn_orient_matrix_UB_13      0.04216
_diffrn_orient_matrix_UB_21      0.04034
_diffrn_orient_matrix_UB_22      -0.05965
_diffrn_orient_matrix_UB_23      -0.02899
_diffrn_orient_matrix_UB_31      0.00950
_diffrn_orient_matrix_UB_32      0.02278
_diffrn_orient_matrix_UB_33      -0.10875
_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  6.68
_diffrn_reflns_av_sigmaI/netI    0.230
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4443
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        -1.47
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             630.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       0.0009(4)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.600
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         1371
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0479
_refine_ls_shift/esd_max         0.0070
_refine_ls_shift/esd_mean        0.0000
_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_obs         0.0476
_reflns_number_observed          1371
_reflns_number_total             4167
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            808053dsup1.cif
_cod_data_source_block           EDO-TTF-Dimer/ClO4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00001|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C16 H10 Cl O8 S8 '
_cod_database_code               7212972
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_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
Cl1 1.0892(4) 0.8369(3) 0.8518(5) 0.067(1) Uani d 1.00
S1 1.1996(3) 0.5750(2) 0.9135(4) 0.036(1) Uani d 1.00
S2 1.2956(3) 0.4157(2) 1.0878(4) 0.038(1) Uani d 1.00
S3 1.4474(3) 0.7374(2) 1.1158(4) 0.046(1) Uani d 1.00
S4 1.5484(3) 0.5765(2) 1.2860(4) 0.043(1) Uani d 1.00
S5 0.8846(3) 0.3188(2) 0.6970(4) 0.043(1) Uani d 1.00
S6 0.7827(3) 0.4790(2) 0.5351(4) 0.038(1) Uani d 1.00
S7 0.6402(4) 0.1572(2) 0.4947(4) 0.053(1) Uani d 1.00
S8 0.5350(3) 0.3155(2) 0.3275(4) 0.044(1) Uani d 1.00
O1 1.6721(9) 0.8641(6) 1.253(1) 0.067(3) Uani d 1.00
O2 1.7728(9) 0.7070(7) 1.4153(10) 0.063(3) Uani d 1.00
O3 0.4397(10) 0.0248(6) 0.321(1) 0.072(3) Uani d 1.00
O4 0.3359(9) 0.1800(6) 0.1594(10) 0.056(3) Uani d 1.00
O5 1.029(1) 0.7474(7) 0.756(1) 0.138(5) Uani d 1.00
O6 1.235(1) 0.8479(10) 0.870(1) 0.124(6) Uani d 1.00
O7 1.052(1) 0.9176(7) 0.774(1) 0.103(4) Uani d 1.00
O8 1.043(1) 0.8376(8) 1.006(1) 0.106(5) Uani d 1.00
C1 1.101(1) 0.4544(8) 0.872(1) 0.027(4) Uani d 1.00
C2 1.143(1) 0.3833(9) 0.951(1) 0.037(4) Uani d 1.00
C3 1.321(1) 0.5415(8) 1.059(1) 0.035(4) Uani d 1.00
C4 1.427(1) 0.6111(9) 1.143(1) 0.036(4) Uani d 1.00
C5 1.605(1) 0.7668(10) 1.245(1) 0.044(4) Uani d 1.00
C6 1.651(1) 0.6954(10) 1.317(1) 0.045(4) Uani d 1.00
C7 1.802(2) 0.875(2) 1.346(2) 0.18(1) Uani d 1.00
C8 1.840(2) 0.809(1) 1.437(2) 0.110(7) Uani d 1.00
C9 0.976(1) 0.4400(8) 0.753(1) 0.029(4) Uani d 1.00
C10 0.928(1) 0.5099(9) 0.675(1) 0.037(4) Uani d 1.00
C11 0.762(1) 0.3524(8) 0.556(1) 0.031(4) Uani d 1.00
C12 0.658(1) 0.2820(8) 0.469(1) 0.032(4) Uani d 1.00
C13 0.495(1) 0.1215(8) 0.350(2) 0.049(4) Uani d 1.00
C14 0.448(1) 0.1940(9) 0.276(1) 0.041(4) Uani d 1.00
C15 0.329(3) 0.007(1) 0.193(3) 0.22(1) Uani d 1.00
C16 0.283(2) 0.075(1) 0.118(2) 0.089(6) Uani d 1.00
H1 1.109(10) 0.313(7) 0.93(1) 0.04(1) Uiso calc 1.00
H2 0.967(6) 0.567(5) 0.691(8) -0.02(1) Uiso calc 1.00
H3 1.8675 0.8844 1.2731 0.2183 Uiso calc 1.00
H4 1.8123 0.9346 1.4158 0.2183 Uiso calc 1.00
H5 1.8319 0.8329 1.5436 0.1315 Uiso calc 1.00
H6 1.9341 0.8099 1.4279 0.1315 Uiso calc 1.00
H7 0.3559 -0.0352 0.1132 0.2602 Uiso calc 1.00
H8 0.2526 -0.0286 0.2351 0.2602 Uiso calc 1.00
H9 0.1870 0.0654 0.1272 0.1063 Uiso calc 1.00
H10 0.2940 0.0616 0.0092 0.1063 Uiso calc 1.00
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 32 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 20 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 16 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 16 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 2 0.148 0.159
;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 1 -2
2 0 -2
2 5 -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
O(5) Cl(1) O(6) 109.3(8) 1_555 1_555 1_555 yes
O(5) Cl(1) O(7) 109.0(6) 1_555 1_555 1_555 yes
O(5) Cl(1) O(8) 110.9(8) 1_555 1_555 1_555 yes
O(6) Cl(1) O(7) 108.3(8) 1_555 1_555 1_555 yes
O(6) Cl(1) O(8) 110.2(7) 1_555 1_555 1_555 yes
O(7) Cl(1) O(8) 109.1(7) 1_555 1_555 1_555 yes
C(1) S(1) C(3) 94.4(6) 1_555 1_555 1_555 yes
C(2) S(2) C(3) 94.7(6) 1_555 1_555 1_555 yes
C(4) S(3) C(5) 92.8(6) 1_555 1_555 1_555 yes
C(4) S(4) C(6) 93.4(6) 1_555 1_555 1_555 yes
C(9) S(5) C(11) 95.3(5) 1_555 1_555 1_555 yes
C(10) S(6) C(11) 94.4(5) 1_555 1_555 1_555 yes
C(12) S(7) C(13) 94.7(5) 1_555 1_555 1_555 yes
C(12) S(8) C(14) 93.6(5) 1_555 1_555 1_555 yes
C(5) O(1) C(7) 109(1) 1_555 1_555 1_555 yes
C(6) O(2) C(8) 110(1) 1_555 1_555 1_555 yes
C(13) O(3) C(15) 111(1) 1_555 1_555 1_555 yes
C(14) O(4) C(16) 110.2(9) 1_555 1_555 1_555 yes
S(1) C(1) C(2) 117.9(9) 1_555 1_555 1_555 yes
S(1) C(1) C(9) 117.6(8) 1_555 1_555 1_555 yes
C(2) C(1) C(9) 124.5(10) 1_555 1_555 1_555 yes
S(2) C(2) C(1) 117.6(9) 1_555 1_555 1_555 yes
S(2) C(2) H(1) 113(5) 1_555 1_555 1_555 no
C(1) C(2) H(1) 128(5) 1_555 1_555 1_555 no
S(1) C(3) S(2) 115.4(6) 1_555 1_555 1_555 yes
S(1) C(3) C(4) 121.4(9) 1_555 1_555 1_555 yes
S(2) C(3) C(4) 123.2(9) 1_555 1_555 1_555 yes
S(3) C(4) S(4) 116.7(6) 1_555 1_555 1_555 yes
S(3) C(4) C(3) 122.4(9) 1_555 1_555 1_555 yes
S(4) C(4) C(3) 120.9(9) 1_555 1_555 1_555 yes
S(3) C(5) O(1) 115.0(10) 1_555 1_555 1_555 yes
S(3) C(5) C(6) 118.7(9) 1_555 1_555 1_555 yes
O(1) C(5) C(6) 126(1) 1_555 1_555 1_555 yes
S(4) C(6) O(2) 117(1) 1_555 1_555 1_555 yes
S(4) C(6) C(5) 117.9(9) 1_555 1_555 1_555 yes
O(2) C(6) C(5) 124(1) 1_555 1_555 1_555 yes
O(1) C(7) C(8) 124(1) 1_555 1_555 1_555 yes
O(1) C(7) H(3) 105(1) 1_555 1_555 1_555 no
O(1) C(7) H(4) 105(2) 1_555 1_555 1_555 no
C(8) C(7) H(3) 105(2) 1_555 1_555 1_555 no
C(8) C(7) H(4) 105(1) 1_555 1_555 1_555 no
H(3) C(7) H(4) 109(1) 1_555 1_555 1_555 no
O(2) C(8) C(7) 122(1) 1_555 1_555 1_555 yes
O(2) C(8) H(5) 106(1) 1_555 1_555 1_555 no
O(2) C(8) H(6) 106(1) 1_555 1_555 1_555 no
C(7) C(8) H(5) 106(2) 1_555 1_555 1_555 no
C(7) C(8) H(6) 106(2) 1_555 1_555 1_555 no
H(5) C(8) H(6) 109(1) 1_555 1_555 1_555 no
S(5) C(9) C(1) 118.3(8) 1_555 1_555 1_555 yes
S(5) C(9) C(10) 115.0(9) 1_555 1_555 1_555 yes
C(1) C(9) C(10) 126.6(10) 1_555 1_555 1_555 yes
S(6) C(10) C(9) 120.3(9) 1_555 1_555 1_555 yes
S(6) C(10) H(2) 119(4) 1_555 1_555 1_555 no
C(9) C(10) H(2) 120(4) 1_555 1_555 1_555 no
S(5) C(11) S(6) 115.0(6) 1_555 1_555 1_555 yes
S(5) C(11) C(12) 121.0(9) 1_555 1_555 1_555 yes
S(6) C(11) C(12) 124.1(8) 1_555 1_555 1_555 yes
S(7) C(12) S(8) 116.5(6) 1_555 1_555 1_555 yes
S(7) C(12) C(11) 122.5(9) 1_555 1_555 1_555 yes
S(8) C(12) C(11) 121.0(9) 1_555 1_555 1_555 yes
S(7) C(13) O(3) 118.5(9) 1_555 1_555 1_555 yes
S(7) C(13) C(14) 116.9(9) 1_555 1_555 1_555 yes
O(3) C(13) C(14) 124(1) 1_555 1_555 1_555 yes
S(8) C(14) O(4) 116.6(9) 1_555 1_555 1_555 yes
S(8) C(14) C(13) 118.4(9) 1_555 1_555 1_555 yes
O(4) C(14) C(13) 125(1) 1_555 1_555 1_555 yes
O(3) C(15) C(16) 124(1) 1_555 1_555 1_555 yes
O(3) C(15) H(7) 105(2) 1_555 1_555 1_555 no
O(3) C(15) H(8) 105(1) 1_555 1_555 1_555 no
C(16) C(15) H(7) 105(2) 1_555 1_555 1_555 no
C(16) C(15) H(8) 105(2) 1_555 1_555 1_555 no
H(7) C(15) H(8) 109(1) 1_555 1_555 1_555 no
O(4) C(16) C(15) 123(1) 1_555 1_555 1_555 yes
O(4) C(16) H(9) 105(1) 1_555 1_555 1_555 no
O(4) C(16) H(10) 105(1) 1_555 1_555 1_555 no
C(15) C(16) H(9) 105(1) 1_555 1_555 1_555 no
C(15) C(16) H(10) 105(2) 1_555 1_555 1_555 no
H(9) C(16) H(10) 109(1) 1_555 1_555 1_555 no
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
Cl(1) O(5) 1.408(9) 1_555 1_555 yes
Cl(1) O(6) 1.42(1) 1_555 1_555 yes
Cl(1) O(7) 1.405(9) 1_555 1_555 yes
Cl(1) O(8) 1.44(1) 1_555 1_555 yes
S(1) C(1) 1.75(1) 1_555 1_555 yes
S(1) C(3) 1.75(1) 1_555 1_555 yes
S(2) C(2) 1.75(1) 1_555 1_555 yes
S(2) C(3) 1.73(1) 1_555 1_555 yes
S(3) C(4) 1.74(1) 1_555 1_555 yes
S(3) C(5) 1.75(1) 1_555 1_555 yes
S(4) C(4) 1.75(1) 1_555 1_555 yes
S(4) C(6) 1.74(1) 1_555 1_555 yes
S(5) C(9) 1.74(1) 1_555 1_555 yes
S(5) C(11) 1.74(1) 1_555 1_555 yes
S(6) C(10) 1.71(1) 1_555 1_555 yes
S(6) C(11) 1.73(1) 1_555 1_555 yes
S(7) C(12) 1.72(1) 1_555 1_555 yes
S(7) C(13) 1.73(1) 1_555 1_555 yes
S(8) C(12) 1.74(1) 1_555 1_555 yes
S(8) C(14) 1.73(1) 1_555 1_555 yes
O(1) C(5) 1.37(1) 1_555 1_555 yes
O(1) C(7) 1.40(2) 1_555 1_555 yes
O(2) C(6) 1.35(1) 1_555 1_555 yes
O(2) C(8) 1.43(2) 1_555 1_555 yes
O(3) C(13) 1.33(1) 1_555 1_555 yes
O(3) C(15) 1.41(2) 1_555 1_555 yes
O(4) C(14) 1.36(1) 1_555 1_555 yes
O(4) C(16) 1.44(1) 1_555 1_555 yes
C(1) C(2) 1.32(1) 1_555 1_555 yes
C(1) C(9) 1.46(1) 1_555 1_555 yes
C(3) C(4) 1.37(1) 1_555 1_555 yes
C(5) C(6) 1.31(2) 1_555 1_555 yes
C(7) C(8) 1.29(2) 1_555 1_555 yes
C(9) C(10) 1.33(1) 1_555 1_555 yes
C(11) C(12) 1.37(1) 1_555 1_555 yes
C(13) C(14) 1.34(1) 1_555 1_555 yes
C(15) C(16) 1.28(2) 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
S(1) O(5) 3.40(1) 1_555 1_555
S(1) C(9) 3.49(1) 1_555 2_767
S(2) C(10) 3.41(1) 1_555 2_767
S(2) O(4) 3.409(8) 1_555 1_656
S(2) S(8) 3.459(4) 1_555 1_656
S(3) O(6) 3.39(1) 1_555 1_555
S(3) O(4) 3.478(9) 1_555 2_766
S(4) S(6) 3.447(4) 1_555 1_656
S(4) S(8) 3.594(4) 1_555 1_656
S(5) O(8) 3.50(1) 1_555 2_767
S(6) O(2) 3.364(10) 1_555 1_454
S(6) C(10) 3.55(1) 1_555 2_766
S(7) O(3) 3.070(9) 1_555 2_656
S(7) O(6) 3.46(1) 1_555 2_766
O(1) C(16) 3.36(2) 1_555 2_766
O(1) O(4) 3.47(1) 1_555 2_766
O(1) O(3) 3.53(1) 1_555 1_666
O(2) C(2) 3.50(2) 1_555 2_867
O(2) O(5) 3.52(1) 1_555 1_656
O(3) O(3) 3.27(2) 1_555 2_656
O(3) C(13) 3.59(1) 1_555 2_656
O(5) C(10) 3.22(1) 1_555 1_555
O(5) C(8) 3.33(2) 1_555 1_454
O(5) C(2) 3.59(2) 1_555 2_767
O(6) C(15) 3.29(2) 1_555 1_666
O(6) C(13) 3.43(2) 1_555 2_766
O(6) C(16) 3.54(2) 1_555 1_666
O(7) C(7) 3.24(2) 1_555 2_877
O(7) C(8) 3.38(2) 1_555 1_454
O(7) C(16) 3.57(2) 1_555 2_666
O(8) C(2) 3.32(2) 1_555 2_767
O(8) C(15) 3.45(2) 1_555 1_666
C(1) C(1) 3.45(2) 1_555 2_767
C(2) C(6) 3.47(2) 1_555 2_867
C(2) C(10) 3.58(2) 1_555 2_767
C(3) C(10) 3.56(2) 1_555 2_767
C(3) C(9) 3.57(2) 1_555 2_767
C(4) C(11) 3.40(1) 1_555 2_767
C(10) C(10) 3.46(2) 1_555 2_766
