#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/43/7204330.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_7204330
loop_
_publ_author_name
'Saito, Gunzi'
'Sasaki, Hiroshi'
'Aoki, Takashi'
'Yoshida, Yukihiro'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Drozdova, Olga O.'
'Yakushi, Kyuya'
'Kitagawa, Hiroshi'
'Mitani, Tadaoki'
_publ_section_title
;
 Complex formation of ethylenedioxyethylenedithiotetrathiafulvalene
 (EDOEDT-TTF: EOET) and its self-assembling ability
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1640
_journal_paper_doi               10.1039/b110605h
_journal_volume                  12
_journal_year                    2002
_chemical_compound_source        'Local laboratory'
_chemical_formula_sum            'C26 H16 I4 O6 S12'
_chemical_formula_weight         1316.82
_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                69.558(4)
_cell_angle_beta                 108.343(4)
_cell_angle_gamma                104.786(4)
_cell_formula_units_Z            1
_cell_length_a                   8.1200(5)
_cell_length_b                   12.0000(9)
_cell_length_c                   10.9670(5)
_cell_measurement_reflns_used    ??
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     937.68(11)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_molecular_graphics    'ORTEP III'
_computing_publication_material
;
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_type           'Mo K-alpha'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3555
_diffrn_reflns_theta_max         24.23
_exptl_absorpt_coefficient_mu    3.625
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.332
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.660
_refine_diff_density_min         -1.224
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2904
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.4330
_refine_ls_shift/esd_mean        0.0478
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0706P)²+0.8948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.099
_reflns_number_observed          2904
_reflns_number_total             3576
_reflns_observed_criterion       refl_observed_if_I_>_1.00_sigma(I)
_cod_data_source_file            b110605h.txt
_cod_data_source_block           (EOET)2(p-iodanil)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.8948P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0706P)^2^+0.8948P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        937.7(1)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'C26 H16 O6 S12 I4        '
_cod_database_code               7204330
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
C1 C 0.7982(5) -0.0006(3) 0.8726(4) 0.0358(7) Uani 1 d . . .
C2 C 0.8067(5) 0.1187(3) 0.8127(4) 0.0341(7) Uani 1 d . . .
C3 C 0.7737(5) -0.2278(3) 0.9114(4) 0.0391(8) Uani 1 d . . .
C4 C 0.7028(5) -0.2203(3) 1.0021(4) 0.0380(7) Uani 1 d . . .
C5 C 0.8099(5) 0.3226(3) 0.6322(4) 0.0348(7) Uani 1 d . . .
C6 C 0.7428(5) 0.3344(3) 0.7228(4) 0.0362(7) Uani 1 d . . .
C7 C 0.8243(8) -0.4551(5) 1.0568(6) 0.0676(14) Uani 1 d . . .
C8 C 0.7305(11) -0.4561(6) 1.1451(6) 0.090(2) Uani 1 d . . .
C9 C 0.7462(6) 0.5087(4) 0.4913(4) 0.0464(9) Uani 1 d . . .
C10 C 0.7687(6) 0.5389(3) 0.6179(4) 0.0488(9) Uani 1 d . . .
C11 C 0.5062(5) -0.1284(3) 0.5506(4) 0.0367(7) Uani 1 d . . .
C12 C 0.4011(5) -0.0726(3) 0.5974(4) 0.0368(7) Uani 1 d . . .
C13 C 0.3968(5) 0.0458(3) 0.5506(4) 0.0368(7) Uani 1 d . . .
O7 O 0.8360(4) 0.4099(2) 0.5170(3) 0.0424(6) Uani 1 d . . .
O8 O 0.6939(4) 0.4381(2) 0.7156(3) 0.0472(7) Uani 1 d . . .
O10 O 0.5110(4) -0.2358(3) 0.5932(3) 0.0501(7) Uani 1 d . . .
S1 S 0.87829(14) -0.09239(8) 0.81729(10) 0.0429(2) Uani 1 d . . .
S2 S 0.71970(14) -0.07654(8) 1.01726(10) 0.0424(2) Uani 1 d . . .
S3 S 0.88738(14) 0.18838(8) 0.66786(10) 0.0425(2) Uani 1 d . . .
S4 S 0.73638(15) 0.21437(8) 0.87033(10) 0.0433(2) Uani 1 d . . .
S5 S 0.7797(2) -0.36135(10) 0.88522(11) 0.0598(3) Uani 1 d . . .
S6 S 0.60526(16) -0.34171(10) 1.11363(12) 0.0542(3) Uani 1 d . . .
I1 I 0.26257(4) -0.19242(3) 0.73458(3) 0.05702(13) Uani 1 d . . .
I2 I 0.25322(5) 0.12924(3) 0.61025(3) 0.06045(13) Uani 1 d . . .
H7A H 0.8074 -0.5400 1.0546 0.050 Uiso 1 calc . . .
H7B H 0.9519 -0.4323 1.0982 0.050 Uiso 1 calc . . .
H8A H 0.8174 -0.4594 1.2337 0.050 Uiso 1 calc . . .
H8B H 0.6475 -0.5343 1.1581 0.050 Uiso 1 calc . . .
H9A H 0.6181 0.4863 0.4511 0.050 Uiso 1 calc . . .
H9B H 0.7939 0.5813 0.4250 0.050 Uiso 1 calc . . .
H10A H 0.8968 0.5617 0.6577 0.050 Uiso 1 calc . . .
H10B H 0.7103 0.6099 0.5959 0.050 Uiso 1 calc . . .
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_3
_geom_angle_publ_flag
C2 C1 S2 123.6(3) . . ?
C2 C1 S1 122.1(3) . . ?
S2 C1 S1 114.2(2) . . ?
C1 C2 S3 120.9(3) . . ?
C1 C2 S4 123.2(3) . . ?
S3 C2 S4 115.88(19) . . ?
C4 C3 S5 124.9(3) . . ?
C4 C3 S1 117.1(3) . . ?
S5 C3 S1 117.9(2) . . ?
C3 C4 S6 125.5(3) . . ?
C3 C4 S2 117.5(3) . . ?
S6 C4 S2 116.8(2) . . ?
C6 C5 O7 125.8(3) . . ?
C6 C5 S3 118.0(3) . . ?
O7 C5 S3 116.0(3) . . ?
C5 C6 O8 124.6(3) . . ?
C5 C6 S4 118.2(3) . . ?
O8 C6 S4 116.9(3) . . ?
C8 C7 S5 120.8(4) . . ?
C7 C8 S6 123.4(4) . . ?
O7 C9 C10 111.4(3) . . ?
O8 C10 C9 111.6(3) . . ?
O10 C11 C13 122.0(3) . 2_656 ?
O10 C11 C12 121.3(4) . . ?
C13 C11 C12 116.8(3) 2_656 . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 I1 123.7(3) . . ?
C11 C12 I1 115.3(2) . . ?
C12 C13 C11 122.2(3) . 2_656 ?
C12 C13 I2 123.2(3) . . ?
C11 C13 I2 114.6(2) 2_656 . ?
C5 O7 C9 110.0(3) . . ?
C6 O8 C10 109.4(3) . . ?
C3 S1 C1 94.00(17) . . ?
C1 S2 C4 94.00(17) . . ?
C5 S3 C2 93.33(16) . . ?
C6 S4 C2 93.05(17) . . ?
C3 S5 C7 99.3(2) . . ?
C4 S6 C8 102.1(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.344(5) . ?
C1 S2 1.756(4) . ?
C1 S1 1.756(4) . ?
C2 S3 1.760(4) . ?
C2 S4 1.765(4) . ?
C3 C4 1.334(5) . ?
C3 S5 1.739(4) . ?
C3 S1 1.761(4) . ?
C4 S6 1.738(4) . ?
C4 S2 1.757(4) . ?
C5 C6 1.335(5) . ?
C5 O7 1.368(4) . ?
C5 S3 1.751(4) . ?
C6 O8 1.369(4) . ?
C6 S4 1.756(4) . ?
C7 C8 1.404(8) . ?
C7 S5 1.800(5) . ?
C8 S6 1.788(6) . ?
C9 O7 1.448(5) . ?
C9 C10 1.500(6) . ?
C10 O8 1.453(5) . ?
C11 O10 1.215(5) . ?
C11 C13 1.489(5) 2_656 ?
C11 C12 1.499(5) . ?
C12 C13 1.337(5) . ?
C12 I1 2.079(4) . ?
C13 C11 1.489(5) 2_656 ?
C13 I2 2.080(3) . ?
