Complex formation of ethylenedioxyethylenedithiotetrathiafulvalene (EDOEDT-TTF: EOET) and its self-assembling ability
Saito, Gunzi; Sasaki, Hiroshi; Aoki, Takashi; Yoshida, Yukihiro; Otsuka, Akihiro; Yamochi, Hideki; Drozdova, Olga O.; Yakushi, Kyuya; Kitagawa, Hiroshi; Mitani, Tadaoki; Journal of Materials Chemistry 12 (2002) 1640–; doi:10.1039/b110605h

data_7204327
_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 H24 O6 N4 S12  '
_chemical_formula_weight         969.38
_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                94.75(3)
_cell_angle_beta                 109.87(4)
_cell_angle_gamma                103.17(3)
_cell_formula_units_Z            1
_cell_length_a                   9.887(4)
_cell_length_b                   12.024(4)
_cell_length_c                   9.387(4)
_cell_measurement_reflns_used    ??
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1006.1(8)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_publication_material  Crystan
_computing_structure_refinement  Crystan
_computing_structure_solution    Crystan
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_type           'Mo K-alpha'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5059
_diffrn_reflns_theta_max         24.19
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       Block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.276
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3148
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.1569
_refine_ls_shift/esd_mean        0.0351
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          3148
_reflns_number_total             4565
_reflns_observed_criterion       refl_observed_if_I_>_2.00_sigma(I)
_cod_data_source_file            b110605h.txt
_cod_data_source_block           (EOET)2[(MeO)2TCNQ]
_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.

'_refine_ls_weighting_scheme' value 'Unit' changed to 'unit'
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:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 28 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1006.2(7)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_database_code               7204327