Exo-Methylene-BEDT-TTF and Alkene-functionalised BEDT-TTF Derivatives: Synthesis and Radical Cation Salts
Zecchini, Matteo; Lopez, Jordan R.; Allen, Scott; Coles, Simon; Wilson, Claire; Akutsu, Hiroki; Martin, Lee; Wallis, John D.; RSC Adv.  (2015) –; doi:10.1039/C5RA03921E

data_7219996
_publ_section_title
;
 Exo-Methylene-BEDT-TTF and Alkene-functionalised BEDT-TTF Derivatives:
 Synthesis and Radical Cation Salts
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA03921E
_journal_year                    2015
_chemical_formula_moiety         'C11 H8 S8, I3, 0.5(I2) '
_chemical_formula_sum            'C11 H8 I4 S8'
_chemical_formula_weight         904.28
_chemical_name_systematic
;
(exo-methylene-BEDT-TTF)triiodide.0.5iodine.
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-02-27 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                86.967(10)
_cell_angle_beta                 86.049(10)
_cell_angle_gamma                72.972(7)
_cell_formula_units_Z            2
_cell_length_a                   8.2014(15)
_cell_length_b                   9.1986(16)
_cell_length_c                   15.637(3)
_cell_measurement_reflns_used    3348
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      1.31
_cell_volume                     1124.6(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8677
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.281
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             828.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.590
_refine_diff_density_min         -1.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4901
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0701P)^2^+0.0392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                3208
_reflns_number_total             4911
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5ra03921e1.cif
_cod_data_source_block           V130218b
_cod_database_code               7219996