#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/43/7204329.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_7204329
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_moiety         'C34 H8 O2 N16 S10        '
_chemical_formula_weight         993.20
_space_group_IT_number           1
_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                93.948(7)
_cell_angle_beta                 101.680(6)
_cell_angle_gamma                106.924(8)
_cell_formula_units_Z            1
_cell_length_a                   7.541(1)
_cell_length_b                   9.1690(8)
_cell_length_c                   15.216(2)
_cell_measurement_reflns_used    ??
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     976.5(2)
_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       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3651
_diffrn_reflns_theta_max         25.49
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.31
_refine_ls_abs_structure_Flack   0.07(19)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.264
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     540
_refine_ls_number_reflns         3021
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.3428
_refine_ls_shift/esd_mean        0.0893
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0739P)²+0.7042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.161
_reflns_number_observed          3021
_reflns_number_total             3410
_reflns_observed_criterion       refl_observed_if_I_>_1.00_sigma(I)
_cod_data_source_file            b110605h.txt
_cod_data_source_block           (EOET)(BTDA)2
_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^)+(0.0739P)^2^+0.7042P] 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^)+(0.0739P)^2^+0.7042P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 1           '
_cod_database_code               7204329
loop_
_symmetry_equiv_pos_as_xyz
+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 0.3950(19) 0.348(2) 0.4836(11) 0.075(5) Uani 1 d . . .
C2 C 0.466(2) 0.474(2) 0.5429(11) 0.070(4) Uani 1 d . . .
C3 C 0.561(3) 0.7497(19) 0.6251(11) 0.082(5) Uani 1 d . . .
C4 C 0.629(2) 0.667(2) 0.6886(12) 0.097(6) Uani 1 d . . .
C5 C 0.236(3) 0.151(2) 0.3425(13) 0.086(5) Uani 1 d . . .
C6 C 0.299(2) 0.076(2) 0.4021(16) 0.100(6) Uani 1 d . . .
C7 C 0.5733(18) 0.9297(17) 0.7622(9) 0.072(4) Uani 1 d . . .
C8 C 0.724(3) 0.902(3) 0.8260(17) 0.120(7) Uani 1 d . . .
C9 C 0.132(3) -0.0774(18) 0.2222(11) 0.095(6) Uani 1 d . . .
C10 C 0.286(4) -0.124(3) 0.2834(18) 0.154(11) Uani 1 d . . .
C11 C 0.656(2) 0.3382(19) 0.2686(9) 0.062(4) Uani 1 d . . .
C12 C 0.710(2) 0.599(2) 0.3233(9) 0.074(5) Uani 1 d . . .
C13 C 0.7391(17) 0.4597(15) 0.3427(8) 0.051(3) Uani 1 d . . .
C14 C 0.8318(18) 0.4356(15) 0.4289(8) 0.049(3) Uani 1 d . . .
C15 C 0.8526(19) 0.2863(18) 0.4477(9) 0.062(4) Uani 1 d . . .
C16 C 0.9186(17) 0.5599(18) 0.5022(10) 0.057(4) Uani 1 d . . .
C17 C 0.9440(19) 0.2626(16) 0.5319(10) 0.055(3) Uani 1 d . . .
C18 C 1.0241(18) 0.5309(13) 0.5896(9) 0.046(3) Uani 1 d . . .
C19 C 1.0339(16) 0.3840(15) 0.6125(9) 0.050(3) Uani 1 d . . .
C20 C 1.127(2) 0.3624(19) 0.6903(10) 0.066(4) Uani 1 d . . .
C21 C 1.1430(19) 0.2183(19) 0.7111(11) 0.067(4) Uani 1 d . . .
C22 C 1.215(2) 0.4787(17) 0.7698(10) 0.063(4) Uani 1 d . . .
C31 C 0.809(2) 0.373(2) -0.1101(13) 0.075(5) Uani 1 d . . .
C32 C 0.914(2) 0.6288(17) -0.0302(11) 0.069(4) Uani 1 d . . .
C33 C 0.7645(18) 0.4773(16) -0.0496(10) 0.062(4) Uani 1 d . . .
C34 C 0.6089(17) 0.4458(13) -0.0189(8) 0.052(3) Uani 1 d . . .
C35 C 0.4734(17) 0.2885(13) -0.0314(9) 0.047(3) Uani 1 d . . .
C36 C 0.5556(18) 0.5565(13) 0.0339(7) 0.045(3) Uani 1 d . . .
C37 C 0.3110(18) 0.2539(14) 0.0080(8) 0.050(3) Uani 1 d . . .
C38 C 0.3938(17) 0.5207(14) 0.0680(8) 0.047(3) Uani 1 d . . .
C39 C 0.2546(17) 0.3685(13) 0.0584(8) 0.048(3) Uani 1 d . . .
C40 C 0.0943(19) 0.3299(13) 0.0922(8) 0.050(3) Uani 1 d . . .
C41 C -0.0526(19) 0.1857(17) 0.0691(11) 0.065(4) Uani 1 d . . .
C42 C 0.048(2) 0.4409(17) 0.1461(11) 0.062(4) Uani 1 d . . .
O7 O 0.2858(11) -0.1060(9) 0.3906(5) 0.053(2) Uiso 1 d . . .
O8 O 0.1586(17) 0.0823(14) 0.2427(8) 0.102(4) Uiso 1 d . . .
N11 N 0.5805(18) 0.2555(16) 0.2050(9) 0.079(4) Uani 1 d . . .
N12 N 0.685(2) 0.7049(18) 0.3016(10) 0.089(4) Uani 1 d . . .
N13 N 1.176(2) 0.1035(18) 0.7367(9) 0.095(5) Uani 1 d . . .
N14 N 1.296(2) 0.5593(19) 0.8374(10) 0.095(5) Uani 1 d . . .
N15 N 0.9299(16) 0.7002(12) 0.4997(8) 0.063(3) Uani 1 d . . .
N16 N 1.0953(17) 0.6530(14) 0.6476(9) 0.063(3) Uani 1 d . . .
N17 N 0.7719(16) 0.1507(13) 0.3878(7) 0.059(3) Uani 1 d . . .
N18 N 0.9419(17) 0.1098(16) 0.5359(8) 0.071(3) Uani 1 d . . .
N31 N 0.867(3) 0.2997(17) -0.1554(13) 0.100(5) Uani 1 d . . .
N32 N 1.0432(19) 0.7362(13) -0.0141(10) 0.078(4) Uani 1 d . . .
N33 N -0.1717(19) 0.0745(16) 0.0605(11) 0.091(4) Uani 1 d . . .
N34 N 0.004(2) 0.5176(15) 0.1931(11) 0.095(5) Uani 1 d . . .
N35 N 0.6479(14) 0.7073(10) 0.0449(6) 0.048(2) Uani 1 d . . .
N36 N 0.3663(17) 0.6478(11) 0.1110(7) 0.060(3) Uani 1 d . . .
N37 N 0.4939(14) 0.1684(12) -0.0725(8) 0.058(3) Uani 1 d . . .
N38 N 0.2074(15) 0.1031(11) -0.0103(8) 0.061(3) Uani 1 d . . .
S1 S 0.5838(11) 0.9211(6) 0.6452(5) 0.123(2) Uani 1 d . . .
S2 S 0.7844(6) 0.7217(4) 0.7877(2) 0.0819(10) Uani 1 d . . .
S3 S 0.4396(6) 0.6468(6) 0.5212(3) 0.0829(14) Uani 1 d . . .
S4 S 0.5879(6) 0.4689(5) 0.6582(3) 0.0763(12) Uani 1 d . . .
S5 S 0.2778(6) 0.3438(6) 0.3749(3) 0.0810(13) Uani 1 d . . .
S6 S 0.4202(6) 0.1662(5) 0.5143(3) 0.0826(14) Uani 1 d . . .
S11 S 1.0446(6) 0.7956(4) 0.5972(3) 0.0756(12) Uani 1 d . . .
S12 S 0.8198(6) 0.0188(4) 0.4379(3) 0.0750(12) Uani 1 d . . .
S31 S 0.5408(5) 0.7948(3) 0.1016(2) 0.0579(9) Uani 1 d . . .
S32 S 0.3213(5) 0.0208(3) -0.0645(2) 0.0614(9) Uani 1 d . . .
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 S5 123.6(11) . . ?
C2 C1 S6 120.7(10) . . ?
S5 C1 S6 115.7(11) . . ?
C1 C2 S3 123.6(10) . . ?
C1 C2 S4 121.0(9) . . ?
S3 C2 S4 115.3(11) . . ?
C4 C3 S1 123.4(13) . . ?
C4 C3 S3 115.6(13) . . ?
S1 C3 S3 121.0(11) . . ?
C3 C4 S2 131.7(14) . . ?
C3 C4 S4 119.1(12) . . ?
S2 C4 S4 107.9(10) . . ?
C6 C5 O8 121.7(18) . . ?
C6 C5 S5 117.1(16) . . ?
O8 C5 S5 120.3(12) . . ?
C5 C6 O7 128.1(19) . . ?
C5 C6 S6 121.0(17) . . ?
O7 C6 S6 110.8(11) . . ?
C8 C7 S1 118.2(14) . . ?
C7 C8 S2 113.4(15) . . ?
O8 C9 C10 110.9(15) . . ?
C9 C10 O7 114.9(17) . . ?
N11 C11 C13 171.2(15) . . ?
N12 C12 C13 174.9(18) . . ?
C12 C13 C11 113.6(11) . . ?
C12 C13 C14 124.3(12) . . ?
C11 C13 C14 122.0(12) . . ?
C16 C14 C13 121.3(12) . . ?
C16 C14 C15 115.9(11) . . ?
C13 C14 C15 122.7(12) . . ?
C17 C15 N17 112.1(13) . . ?
C17 C15 C14 122.8(13) . . ?
N17 C15 C14 124.9(12) . . ?
N15 C16 C14 127.0(12) . . ?
N15 C16 C18 113.5(13) . . ?
C14 C16 C18 119.3(12) . . ?
C15 C17 N18 113.4(13) . . ?
C15 C17 C19 124.9(13) . . ?
N18 C17 C19 121.7(12) . . ?
N16 C18 C19 121.9(12) . . ?
N16 C18 C16 111.9(11) . . ?
C19 C18 C16 125.9(12) . . ?
C20 C19 C18 124.4(14) . . ?
C20 C19 C17 124.5(14) . . ?
C18 C19 C17 110.7(11) . . ?
C19 C20 C21 124.2(17) . . ?
C19 C20 C22 125.4(14) . . ?
C21 C20 C22 110.3(12) . . ?
N13 C21 C20 172.3(16) . . ?
N14 C22 C20 171.7(16) . . ?
N31 C31 C33 172.0(18) . . ?
N32 C32 C33 172.3(18) . . ?
C34 C33 C32 124.3(14) . . ?
C34 C33 C31 125.0(13) . . ?
C32 C33 C31 110.6(13) . . ?
C33 C34 C36 124.6(11) . . ?
C33 C34 C35 122.5(12) . . ?
C36 C34 C35 112.8(9) . . ?
N37 C35 C37 113.4(10) . . ?
N37 C35 C34 124.6(11) . . ?
C37 C35 C34 121.8(11) . . ?
N35 C36 C38 113.5(11) . . ?
N35 C36 C34 122.1(11) . . ?
C38 C36 C34 124.0(10) . . ?
N38 C37 C39 122.8(11) . . ?
N38 C37 C35 112.5(12) . . ?
C39 C37 C35 124.7(10) . . ?
N36 C38 C36 113.4(10) . . ?
N36 C38 C39 120.5(11) . . ?
C36 C38 C39 126.1(12) . . ?
C40 C39 C37 122.4(10) . . ?
C40 C39 C38 127.2(11) . . ?
C37 C39 C38 110.5(11) . . ?
C42 C40 C39 121.7(11) . . ?
C42 C40 C41 113.0(11) . . ?
C39 C40 C41 124.8(11) . . ?
N33 C41 C40 172.1(17) . . ?
N34 C42 C40 173.4(15) . . ?
C6 O7 C10 97.3(12) . . ?
C9 O8 C5 116.3(12) . . ?
C16 N15 S11 108.6(10) . . ?
C18 N16 S11 107.3(10) . . ?
C15 N17 S12 107.6(9) . . ?
C17 N18 S12 104.8(9) . . ?
C36 N35 S31 108.1(9) . . ?
C38 N36 S31 105.8(9) . . ?
C35 N37 S32 107.8(9) . . ?
C37 N38 S32 106.1(9) . . ?
C3 S1 C7 99.0(9) . . ?
C4 S2 C8 98.8(10) . . ?
C3 S3 C2 97.8(8) . . ?
C4 S4 C2 92.1(8) . . ?
C1 S5 C5 96.1(9) . . ?
C1 S6 C6 90.0(8) . . ?
N15 S11 N16 98.5(6) . . ?
N17 S12 N18 102.1(6) . . ?
N35 S31 N36 99.2(5) . . ?
N38 S32 N37 100.1(6) . . ?
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 1.313(14) . ?
C1 S5 1.701(17) . ?
C1 S6 1.816(17) . ?
C2 S3 1.702(16) . ?
C2 S4 1.818(16) . ?
C3 C4 1.38(2) . ?
C3 S1 1.533(18) . ?
C3 S3 1.714(16) . ?
C4 S2 1.655(16) . ?
C4 S4 1.76(2) . ?
C5 C6 1.28(2) . ?
C5 O8 1.53(2) . ?
C5 S5 1.72(2) . ?
C6 O7 1.63(2) . ?
C6 S6 1.78(2) . ?
C7 C8 1.44(3) . ?
C7 S1 1.795(16) . ?
C8 S2 1.92(2) . ?
C9 O8 1.422(19) . ?
C9 C10 1.52(3) . ?
C10 O7 1.63(3) . ?
C11 N11 1.123(18) . ?
C11 C13 1.43(2) . ?
C12 N12 1.101(17) . ?
C12 C13 1.40(2) . ?
C13 C14 1.420(16) . ?
C14 C16 1.44(2) . ?
C14 C15 1.46(2) . ?
C15 C17 1.389(19) . ?
C15 N17 1.388(19) . ?
C16 N15 1.267(17) . ?
C16 C18 1.488(18) . ?
C17 N18 1.403(18) . ?
C17 C19 1.497(19) . ?
C18 N16 1.282(17) . ?
C18 C19 1.433(17) . ?
C19 C20 1.308(17) . ?
C20 C21 1.41(2) . ?
C20 C22 1.46(2) . ?
C21 N13 1.221(19) . ?
C22 N14 1.165(19) . ?
C31 N31 1.16(2) . ?
C31 C33 1.44(2) . ?
C32 N32 1.135(18) . ?
C32 C33 1.479(18) . ?
C33 C34 1.312(18) . ?
C34 C36 1.446(17) . ?
C34 C35 1.479(15) . ?
C35 N37 1.292(15) . ?
C35 C37 1.434(17) . ?
C36 N35 1.336(14) . ?
C36 C38 1.383(18) . ?
C37 N38 1.352(14) . ?
C37 C39 1.468(18) . ?
C38 N36 1.385(16) . ?
C38 C39 1.459(16) . ?
C39 C40 1.371(17) . ?
C40 C42 1.428(19) . ?
C40 C41 1.423(17) . ?
C41 N33 1.125(18) . ?
C42 N34 1.129(17) . ?
N15 S11 1.605(12) . ?
N16 S11 1.660(12) . ?
N17 S12 1.563(12) . ?
N18 S12 1.610(13) . ?
N35 S31 1.614(10) . ?
N36 S31 1.624(11) . ?
N37 S32 1.614(10) . ?
N38 S32 1.602(12) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653704
