Dimerization of C60˙‒ in multi-component ionic complexes with bis(ethylenedithio)tetrathiafulvalene: (cation+)2·ET·(C60˙‒)2
Konarev, Dmitri V.; Khasanov, Salavat S.; Saito, Gunzi; Otsuka, Akihiro; Lyubovskaya, Rimma N.; Journal of Materials Chemistry 17 (2007) 4171–; doi:10.1039/b704371f

data_7202889
_publ_section_title
;
 Dimerization of C60&#x02D9;-- in multi-component ionic complexes with
 bis(ethylenedithio)tetrathiafulvalene:
 (cation+)2&#x00B7;ET&#x00B7;(C60&#x02D9;--)2
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4171
_journal_paper_doi               10.1039/b704371f
_journal_volume                  17
_journal_year                    2007
_chemical_formula_moiety         '2(C60 1-), C10 H8 S8, 2(C7 H15 N2 1+)'
_chemical_formula_sum            'C144 H38 N4 S8'
_chemical_formula_weight         2080.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5050(7)
_cell_length_b                   19.4320(15)
_cell_length_c                   24.7590(18)
_cell_measurement_reflns_used    8571
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      3
_cell_volume                     8422.0(10)
_computing_cell_refinement       MAC-DENZO
_computing_data_collection       MAC-DENZO
_computing_data_reduction        MAC-DENZO
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0.08
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'MAC-Science Image Plate'
_diffrn_measurement_method
'Image plate oscillation pattern reflections integration'
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21977
_diffrn_reflns_theta_full        23.46
_diffrn_reflns_theta_max         23.46
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.9451
_exptl_absorpt_correction_T_min  0.8943
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
no absorbtion correction was applied, for
the long axis of the sample was approximately
perpendicular to X-ray beam
;
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             4232
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.61(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1307
_refine_ls_number_reflns         11790
_refine_ls_number_restraints     2212
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1364P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.2050
_reflns_number_gt                7305
_reflns_number_total             11790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704371f.txt
_cod_data_source_block           sk21rt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to 'orthorhombic'
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 
;
_cod_original_sg_symbol_H-M      'P N 21 A'
_cod_database_code               7202889