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_7212986
_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        'crystal grown by electrocrystallization'
_chemical_formula_moiety         '2(C14 H16 S8)1.5+ 3(I Br2)-'
_chemical_formula_sum            'C28 H32 Br6 I3 S16'
_chemical_formula_weight         1741.66
_chemical_name_systematic
; 
 (1,2-diethyl-ethylenedithio)tetrathiafulvalenium dibromoiodate (2:3)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.4560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.639(2)
_cell_length_b                   9.4278(4)
_cell_length_c                   14.7617(7)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.15
_cell_volume                     4944.9(4)
_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  0.0752
_diffrn_reflns_av_sigmaI/netI    0.1089
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27146
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    7.446
_exptl_absorpt_correction_T_max  0.341
_exptl_absorpt_correction_T_min  0.051
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.339
_exptl_crystal_description       plate
_exptl_crystal_F_000             3300
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.352
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         11275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_restrained_S_obs      1.352
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_obs          0.0761
_refine_ls_shift/esd_mean        0.005
_refine_ls_shift/su_max          -0.115
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+40.5127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1978
_refine_ls_wR_factor_obs         0.1646
_reflns_number_observed          5596
_reflns_number_total             11276
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            809132csup1.cif
_cod_data_source_block           deetibr2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+40.5127P] 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^)+(0.0365P)^2^+40.5127P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7212986