Interactions between tetrathiafulvalene units in dimeric structures - the influence of cyclic cores.
Jiang, Huixin; Mazzanti, Virginia; Parker, Christian R.; Broman, Søren Lindbæk; Wallberg, Jens Heide; Lušpai, Karol; Brincko, Adam; Kjaergaard, Henrik G.; Kadziola, Anders; Rapta, Peter; Hammerich, Ole; Nielsen, Mogens Brøndsted; Beilstein journal of organic chemistry 11 (2015) 930–948; doi:10.3762/bjoc.11.104

data_4031037
_publ_section_title
;
 Interactions between tetrathiafulvalene units in dimeric structures - the
 influence of cyclic cores.
;
_journal_name_full               'Beilstein journal of organic chemistry'
_journal_page_first              930
_journal_page_last               948
_journal_paper_doi               10.3762/bjoc.11.104
_journal_volume                  11
_journal_year                    2015
_chemical_formula_sum            'C60 H78 S12 Si2'
_chemical_formula_weight         1240.12
_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   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.263(2)
_cell_angle_beta                 96.719(2)
_cell_angle_gamma                90.646(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2093(6)
_cell_length_b                   13.8951(9)
_cell_length_c                   19.7678(13)
_cell_measurement_reflns_used    54895
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      1.94
_cell_volume                     3294.6(3)
_computing_cell_refinement       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_data_collection       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_data_reduction        'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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  0.0925
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54895
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6704
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1316
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         11676
_refine_ls_number_restraints     1276
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+8.7558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                8221
_reflns_number_total             11676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1860-5397-11-104-S2.cif
_cod_data_source_block           mo_d8v959_0m
_cod_depositor_comments          'Adding full bibliography for 4031037.cif.'
_cod_database_code               4031037