Conducting charge-transfer and radical ion salts based on bitetrathiafulvalenes; an approach to organic metals using stoichiometry control
Iyoda, Masahiko; Ogura, Eiji; Hara, Kenji; Kuwatani, Yoshiyuki; Nishikawa, Hiroyuki; Sato, Tatsuo; Kikuchi, Koichi; Ikemoto, Isao; Mori, Takehiko; Journal of Materials Chemistry 9 (1999) 335–; doi:10.1039/a808053d

data_7212972
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
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 Conducting charge-transfer and radical ion salts based on
 bitetrathiafulvalenes; an approach to organic metals using stoichiometry
 control
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              335
_journal_paper_doi               10.1039/a808053d
_journal_volume                  9
_journal_year                    1999
_chemical_formula_sum            'C16 H10 Cl O8 S8'
_chemical_formula_weight         622.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Mon May 11 23:52:43 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                94.18(2)
_cell_angle_beta                 97.37(2)
_cell_angle_gamma                100.32(1)
_cell_formula_units_Z            2
_cell_length_a                   9.937(2)
_cell_length_b                   13.685(2)
_cell_length_c                   8.431(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      12.1
_cell_volume                     1113.2(5)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.09470
_diffrn_orient_matrix_UB_12      0.03865
_diffrn_orient_matrix_UB_13      0.04216
_diffrn_orient_matrix_UB_21      0.04034
_diffrn_orient_matrix_UB_22      -0.05965
_diffrn_orient_matrix_UB_23      -0.02899
_diffrn_orient_matrix_UB_31      0.00950
_diffrn_orient_matrix_UB_32      0.02278
_diffrn_orient_matrix_UB_33      -0.10875
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  6.68
_diffrn_reflns_av_sigmaI/netI    0.230
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4443
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        -1.47
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             630.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       0.0009(4)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.600
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         1371
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0479
_refine_ls_shift/esd_max         0.0070
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0476
_reflns_number_observed          1371
_reflns_number_total             4167
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            808053dsup1.cif
_cod_data_source_block           EDO-TTF-Dimer/ClO4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00001|Fo|^2^]' 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) + 0.00001|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C16 H10 Cl O8 S8 '
_cod_database_code               7212972