Two Classes of Alongside Charge-Transfer Interactions Defined in One [2]Catenane
Sune Nygaard; Stinne W. Hansen; John C. Huffman; Frank Jensen; Amar H. Flood; Jan O. Jeppesen; Journal of the American Chemical Society 129 (2007) 7354–7363; doi:10.1021/ja069047w

data_4109494
_publ_section_title
;
 Two Classes of Alongside Charge-Transfer Interactions Defined in One
 [2]Catenane
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7354
_journal_page_last               7363
_journal_paper_doi               10.1021/ja069047w
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety
'C34 H48 O6 S8, C2 H3 F6 N P, C36 H32 N4, 6(C2 H3 N), 3(F6 P)'
_chemical_formula_structural     '[(C36H32N4)|(C34H48O6S8)];6[PF6];7MeCN'
_chemical_formula_sum            'C84 H101 F24 N11 O6 P4 S8'
_chemical_formula_weight         2197.12
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.841(12)
_cell_angle_beta                 91.323(12)
_cell_angle_gamma                106.338(12)
_cell_formula_units_Z            2
_cell_length_a                   13.571(8)
_cell_length_b                   14.252(8)
_cell_length_c                   27.108(15)
_cell_measurement_reflns_used    1766
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.25
_cell_volume                     4974(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'Reciprocal Net (http://recipnet.org)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
'   0.30 degree frames measured for 60.16 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_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  0.1913
_diffrn_reflns_av_sigmaI/netI    0.3385
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            66168
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       plate
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.930
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.810
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1382
_refine_ls_number_reflns         22940
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      0.824
_refine_ls_R_factor_all          0.2626
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.285
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2497
_reflns_number_gt                6339
_reflns_number_total             22940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja069047wsi20061217_053610.cif
_cod_data_source_block           06176
_cod_original_sg_symbol_Hall     '-P 1  '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4109494