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_7204178
_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+,C11 H9 N4 O1 1-'
_chemical_formula_sum            'C29 H17 N4 O S4'
_chemical_formula_weight         565.74
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                90.000000(0)
_cell_angle_beta                 128.70(2)
_cell_angle_gamma                90.000000(0)
_cell_formula_units_Z            8
_cell_length_a                   20.971(7)
_cell_length_b                   21.949(8)
_cell_length_c                   14.078(5)
_cell_measurement_reflns_used    ??
_cell_measurement_temperature    298
_cell_measurement_theta_max      ??
_cell_measurement_theta_min      ??
_cell_volume                     5057(3)
_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 DIP2000'
_diffrn_measurement_method       theta/2theta
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.02303
_diffrn_orient_matrix_UB_12      -0.04148
_diffrn_orient_matrix_UB_13      0.01223
_diffrn_orient_matrix_UB_21      0.01005
_diffrn_orient_matrix_UB_22      -0.00329
_diffrn_orient_matrix_UB_23      0.07903
_diffrn_orient_matrix_UB_31      -0.05502
_diffrn_orient_matrix_UB_32      -0.01796
_diffrn_orient_matrix_UB_33      -0.04275
_diffrn_radiation_type           'Mo K-alpha'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4429
_diffrn_reflns_theta_max         24.39
_exptl_absorpt_coefficient_mu    3.914
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      1.484
_exptl_crystal_description       Cube
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   2.742
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     375
_refine_ls_number_reflns         2956
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.0663
_refine_ls_shift/esd_mean        0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          2956
_reflns_number_total             4049
_reflns_observed_criterion       refl_observed_if_I_>_3.00_sigma(I)
_cod_data_source_file            b105340j.txt
_cod_data_source_block           (TTT)(BuO-TCA)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 38 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c         '
_cod_original_formula_sum        'C29 H17 N4 O1 S4    '
_cod_database_code               7204178