Tetrathiafulvalene Derivatives Linking a Dichalcogenolane Ring through the σ-Bond: New Donor Components for Organic Metals
Yamada, Jun-ichi; Oka, Rika; Mangetsu, Takashi; Akutsu, Hiroki; Nakatsuji, Shin'ichi; Nishikawa, Hiroyuki; Ikemoto, Isao; Kikuchi, Koichi; Chemistry of Materials 13 (2001) 1770–1777; doi:10.1021/cm000842x

data_4000045
_publ_section_title
;
 Tetrathiafulvalene Derivatives Linking a Dichalcogenolane Ring through the
 \s-Bond: New Donor Components for Organic Metals
;
_journal_coden_ASTM              CMATEX
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1770
_journal_page_last               1777
_journal_paper_doi               10.1021/cm000842x
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'C24 H20 As F6 O4 S16'
_chemical_formula_weight         1074.50
_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                99.01(2)
_cell_angle_beta                 90.16(3)
_cell_angle_gamma                91.09(2)
_cell_formula_units_Z            1
_cell_length_a                   5.086(2)
_cell_length_b                   11.500(3)
_cell_length_c                   15.080(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12.5
_cell_volume                     871.0(5)
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       omega/theta
_diffrn_radiation_type           'Mo K-alpha'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5791
_diffrn_reflns_theta_max         28.63
_diffrn_standards_decay_%        5.788
_diffrn_standards_interval_count 205
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.005
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_exptl_crystal_density_diffrn    2.048
_exptl_crystal_description       Plate
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_refine_diff_density_min         -0.77
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   2.558
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     219
_refine_ls_number_reflns         1962
_refine_ls_R_factor_obs          0.074
_refine_ls_shift/esd_max         0.0076
_refine_ls_shift/esd_mean        0.0003
_refine_ls_structure_factor_coef F^2
_refine_ls_weighting_scheme      'Count statistics'
_refine_ls_wR_factor_obs         0.085
_reflns_number_observed          1962
_reflns_number_total             4113
_reflns_observed_criterion       refl_observed_if_I_>_3.00_sigma(I)
_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.

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 23 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C24 H20 O4 S16 As1 F6'
_cod_database_code               4000045