Preparation, structure and conduction properties of SeCN-containing mixed anion TTF conductors
Mizuno, Masagi; Kokubo, Hisashi; Honda, Kazumasa; Journal of Materials Chemistry 11 (2001) 2192–; doi:10.1039/b101864g

data_7204115
_publ_section_title
;
 Preparation, structure and conduction properties of SeCN-containing
 mixed anion TTF conductors
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2192
_journal_paper_doi               10.1039/b101864g
_journal_volume                  11
_journal_year                    2001
_chemical_formula_moiety         '(C6 H4 S4)1 0.69+, (C N Se)0.26 -, Cl0.43 -'
_chemical_formula_sum            'C6.26 H4 Cl0.43 N0.26 S4 Se0.26'
_chemical_formula_weight         246.88
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_audit_creation_date             'Thu Feb  9 19:09:32 2001'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record             '20-Apr-2001 Updated by K. Honda'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2.00
_cell_length_a                   11.2031(6)
_cell_length_b                   11.2031(6)
_cell_length_c                   3.6001(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    300
_cell_measurement_theta_max      19.59
_cell_measurement_theta_min      17.48
_cell_volume                     451.85(5)
_computing_cell_refinement
'CAD4 diffractometer control (Enraf-Nonius, 1989)'
_computing_data_collection
'CAD4 diffractometer control (Enraf-Nonius, 1989)'
_computing_data_reduction        'TEXSAN PROCESS'
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    SHELXS86(Sheldrick,1985)
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.01135
_diffrn_orient_matrix_UB_12      -0.05690
_diffrn_orient_matrix_UB_13      -0.21136
_diffrn_orient_matrix_UB_21      0.00915
_diffrn_orient_matrix_UB_22      0.06888
_diffrn_orient_matrix_UB_23      -0.17473
_diffrn_orient_matrix_UB_31      0.08814
_diffrn_orient_matrix_UB_32      0.00016
_diffrn_orient_matrix_UB_33      0.04542
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.082
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            857
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        78.5
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        -0.06
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.1542
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      1.800
_exptl_crystal_density_method    'flotation in ZnCl~2~ aqueous solution'
_exptl_crystal_description       block
_exptl_crystal_F_000             247.06
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.77310
_refine_diff_density_min         -0.26300
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.043
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     22
_refine_ls_number_reflns         258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.00009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1086
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                258
_reflns_number_total             400
_reflns_threshold_expression     >1.0sigma(I)
_cod_data_source_file            b101864g.txt
_cod_data_source_block           MIZUNO7#1_971020_50-26-0.8
_cod_original_cell_volume        451.85(4)
_cod_original_sg_symbol_Hall     ' -P 4n 2n'
_cod_original_sg_symbol_H-M      'P 42/m n m '
_cod_database_code               7204115