Mechanically Stabilized Tetrathiafulvalene Radical Dimers
Ali Coskun; Jason M. Spruell; Gokhan Barin; Albert C. Fahrenbach; Ross S. Forgan; Michael T. Colvin; Raanan Carmieli; Diego Benítez; Ekaterina Tkatchouk; Douglas C. Friedman; Amy A. Sarjeant; Michael R. Wasielewski; William A. Goddard; J. Fraser Stoddart; Journal of the American Chemical Society 133 (2011) 4538–4547; doi:10.1021/ja110584c

data_4105827
_publ_section_title
;
 Mechanically Stabilized Tetrathiafulvalene Radical Dimers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4538
_journal_page_last               4547
_journal_paper_doi               10.1021/ja110584c
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety
'2(C34 H44 O10 S4), C48 H40 N4, 2(F6 P), 4(C2 H3 N), 3(Cl O4)'
_chemical_formula_sum            'C124 H140 Cl3 F12 N8 O32 P2 S8'
_chemical_formula_weight         2907.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.9290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8354(4)
_cell_length_b                   26.6616(5)
_cell_length_c                   30.5877(6)
_cell_measurement_reflns_used    9134
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.06
_cell_measurement_theta_min      2.69
_cell_volume                     15340.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            91095
_diffrn_reflns_theta_full        58.91
_diffrn_reflns_theta_max         58.91
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.466
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Bruker)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       rod
_exptl_crystal_F_000             6052
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1794
_refine_ls_number_reflns         21832
_refine_ls_number_restraints     441
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0909
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2571
_refine_ls_wR_factor_ref         0.2856
_reflns_number_gt                12736
_reflns_number_total             21832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja110584c_si_001.cif
_cod_data_source_block           n0460
_cod_database_code               4105827