Synthesis and crystal structure of a C60 complex with a bis(ethylenedithio)tetrathiafulvalene radical cation salt: (BEDT-TTF·I3)C60
Konarev, D. V.; Lyubovskaya, R. N.; Kovalevsky, A. Yu.; Coppens, P.; Chemical Communications  (2000) 2357–; doi:10.1039/b005541g

data_7111061
_publ_section_title
;
 Synthesis and crystal structure of a C60 complex with a
 bis(ethylenedithio)tetrathiafulvalene radical cation salt:
 (BEDT-TTF&#x00B7;I3)C60
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2357
_journal_paper_doi               10.1039/b005541g
_journal_year                    2000
_chemical_formula_moiety         'C70 H8 I3 S8'
_chemical_formula_sum            'C70 H8 I3 S8'
_chemical_formula_weight         1485.94
_chemical_melting_point          ?
_chemical_name_common
'Bis(ethylenedithio)tetrathiafulvalene C60 complex'
_chemical_name_systematic
; 
 ? 
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.7350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.590(2)
_cell_length_b                   9.9271(7)
_cell_length_c                   17.2881(12)
_cell_measurement_reflns_used    563
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     4535.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.797
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21257
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.492
_exptl_absorpt_correction_T_max  0.6356
_exptl_absorpt_correction_T_min  0.4356
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'empirical, Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2860
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.661
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                3265
_reflns_number_total             4228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005541gsup1.cif
_cod_data_source_block           eti3c60
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7111061