Tetraalkyl- and dialkyl-substituted BEDT-TTF derivatives and their cation-radical salts: synthesis, structure, and properties
Kini, Aravinda M.; Parakka, James P.; Geiser, Urs; Wang, Hsien-Hau; Rivas, Felix; DiNino, Ernest; Thomas, Seddon; Dudek, James D.; Williams, Jack M.; Journal of Materials Chemistry 9 (1999) 883–; doi:10.1039/a809132c

data_7212985
_publ_section_title
;
 Tetraalkyl- and dialkyl-substituted BEDT-TTF derivatives and their
 cation-radical salts: synthesis, structure, and properties
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              883
_journal_paper_doi               10.1039/a809132c
_journal_volume                  9
_journal_year                    1999
_chemical_compound_source        'diffusion-controlled chemical oxidation'
_chemical_formula_moiety         '(C18 H24 S8)+ (I3)- (C2 H3 Cl3)'
_chemical_formula_sum            'C20 H27 Cl3 I3 S8'
_chemical_formula_weight         1010.99
_chemical_name_systematic
; 
 Bis(1,2-diethyl-ethylenedithio)tetrathiafulvalenium triiodide
solvate with 1,1,2-trichloroethane (1:1:ca.1) 
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.7220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.754(2)
_cell_length_b                   13.8902(7)
_cell_length_c                   11.4853(6)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     6334.9(6)
_computing_cell_refinement       'SAINT (Siemens/Bruker 1994)'
_computing_data_collection       'SMART (Siemens/Bruker 1994)'
_computing_data_reduction        'SAINT (Siemens/Bruker 1994)'
_computing_molecular_graphics    'SHELXTL 5.04 (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL 5.04 (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXTL 5.04 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL 5.04 (Sheldrick, 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens SMART diffractometer'
_diffrn_measurement_method       'area detector \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23609
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    3.707
_exptl_absorpt_correction_T_max  0.75979
_exptl_absorpt_correction_T_min  0.55938
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_description       'slanted octagonal prism'
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.247
_refine_ls_goodness_of_fit_obs   1.363
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         7369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.247
_refine_ls_restrained_S_obs      1.363
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_obs          0.0849
_refine_ls_shift/esd_mean        0.044
_refine_ls_shift/su_max          1.088
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+74.0512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1761
_refine_ls_wR_factor_obs         0.1591
_reflns_number_observed          5087
_reflns_number_total             7369
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            809132csup1.cif
_cod_data_source_block           teeti3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+74.0512P] where P=(Fo^2^+2Fc^2^)/3'
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^2^)+(0.0404P)^2^+74.0512P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6335.0(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7212985