Highly stable tetrathiafulvalene radical dimers in [3]catenanes.
Spruell, Jason M.; Coskun, Ali; Friedman, Douglas C.; Forgan, Ross S.; Sarjeant, Amy A.; Trabolsi, Ali; Fahrenbach, Albert C.; Barin, Gokhan; Paxton, Walter F.; Dey, Sanjeev K.; Olson, Mark A.; Benítez, Diego; Tkatchouk, Ekaterina; Colvin, Michael T.; Carmielli, Raanan; Caldwell, Stuart T.; Rosair, Georgina M.; Hewage, Shanika Gunatilaka; Duclairoir, Florence; Seymour, Jennifer L.; Slawin, Alexandra M. Z.; Goddard, 3rd, William A; Wasielewski, Michael R.; Cooke, Graeme; Stoddart, J. Fraser; Nature chemistry 2 (2010) 870–879; doi:10.1038/nchem.749

data_1508102
_publ_section_title
;
 Highly stable tetrathiafulvalene radical dimers in [3]catenanes.
;
_journal_issue                   10
_journal_name_full               'Nature chemistry'
_journal_page_first              870
_journal_page_last               879
_journal_paper_doi               10.1038/nchem.749
_journal_volume                  2
_journal_year                    2010
_chemical_formula_moiety         'C100 H108 N4 O16 S8, 4(P F6),3(C2 H3 N)'
_chemical_formula_sum            'C106 H117 F24 N7 O16 P4 S8'
_chemical_formula_weight         2581.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                86.784(13)
_cell_angle_beta                 87.155(15)
_cell_angle_gamma                75.382(13)
_cell_formula_units_Z            1
_cell_length_a                   11.144(4)
_cell_length_b                   14.355(5)
_cell_length_c                   19.592(8)
_cell_measurement_reflns_used    6846
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.7989
_cell_measurement_theta_min      2.4943
_cell_volume                     3026(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_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      93(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31332
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1334
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0200
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.804
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         11131
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.803
_refine_ls_R_factor_all          0.2382
_refine_ls_R_factor_gt           0.1986
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4989
_refine_ls_wR_factor_ref         0.5256
_reflns_number_gt                6983
_reflns_number_total             11131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.749-s4.cif
_cod_data_source_block           1.4PF6.3MeCN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3025.7(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1508102