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_7204328
_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_formula_sum            'C22 H8 N8 O2 S8'
_chemical_formula_weight         672.89
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.316(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6200(6)
_cell_length_b                   12.973(2)
_cell_length_c                   13.247(2)
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1309.2(3)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_molecular_graphics    'ORTEP III'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measurement_device_type  'Mac Science DIP-2020K'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2361
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_description       Needle
_exptl_crystal_F_000             210
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.209
_refine_ls_goodness_of_fit_obs   1.209
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2361
_refine_ls_restrained_S_all      1.209
_refine_ls_restrained_S_obs      1.209
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_obs          0.0699
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+3.0711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1707
_refine_ls_wR_factor_obs         0.1707
_reflns_number_total             2517
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b110605h.txt
_cod_data_source_block           (EOET)(BTDA)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0522P)^2^+3.0711P] 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^)+(0.0522P)^2^+3.0711P] 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 21/n'
_cod_original_formula_sum        'C22 H8 O2 N8 S8'
_cod_database_code               7204328