Structural aspects of a series of cation radical salts of tetrathiotetracene (TTT) with 2-alkoxy-1,1,3,3-tetracyanoallyl anions (RO-TCA‒; R = Me, Et, Prn, Bun)
Sekizaki, Shuichi; Tada, Chiyoko; Yamochi, Hideki; Saito, Gunzi; Journal of Materials Chemistry 11 (2001) 2293–; doi:10.1039/b105340j

data_7204179
_publ_section_title
;
 Structural aspects of a series of cation radical salts of
 tetrathiotetracene (TTT) with 2-alkoxy-1,1,3,3-tetracyanoallyl anions
 (RO-TCA--; R&#x00A0;=&#x00A0;Me, Et, Prn, Bun)
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2293
_journal_paper_doi               10.1039/b105340j
_journal_volume                  11
_journal_year                    2001
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C18 H8 S4 1+,C10 H7 N4 O1 1-, 0.5(C4 H8 O1)'
_chemical_formula_sum            'C30 H19 N4 O1.5 S4'
_chemical_formula_weight         587.77
_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                73.67(1)
_cell_angle_beta                 84.16(1)
_cell_angle_gamma                59.910(8)
_cell_formula_units_Z            2
_cell_length_a                   11.969(2)
_cell_length_b                   12.060(2)
_cell_length_c                   11.166(2)
_cell_measurement_reflns_used    ??
_cell_measurement_temperature    298
_cell_measurement_theta_max      ??
_cell_measurement_theta_min      ??
_cell_volume                     1336.8(4)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_molecular_graphics    Crystan
_computing_publication_material  Crystan
_computing_structure_refinement  Crystan
_computing_structure_solution    Crystan
_diffrn_measurement_device       'Mac Science DIP2020K'
_diffrn_measurement_method       theta/2theta
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.04177
_diffrn_orient_matrix_UB_12      0.07404
_diffrn_orient_matrix_UB_13      -0.00696
_diffrn_orient_matrix_UB_21      -0.02765
_diffrn_orient_matrix_UB_22      0.06064
_diffrn_orient_matrix_UB_23      -0.08149
_diffrn_orient_matrix_UB_31      -0.07881
_diffrn_orient_matrix_UB_32      0.01237
_diffrn_orient_matrix_UB_33      0.05638
_diffrn_radiation_type           'Mo K-alpha'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5012
_diffrn_reflns_theta_max         25.49
_exptl_absorpt_coefficient_mu    3.742
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      1.450
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.767
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     414
_refine_ls_number_reflns         2829
_refine_ls_R_factor_obs          0.083
_refine_ls_shift/esd_max         0.4478
_refine_ls_shift/esd_mean        0.0419
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.080
_reflns_number_observed          2829
_reflns_number_total             4305
_reflns_observed_criterion       refl_observed_if_I_>_1.50_sigma(I)
_cod_data_source_file            b105340j.txt
_cod_data_source_block           (TTT)(PrO-TCA)(THF)0.5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/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/saulius/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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 40 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1336.8(5)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'C30 H19 N4 O1.5 S4     '
_cod_database_code               7204179