Structural and Co-conformational Effects of Alkyne-Derived Subunits in Charged Donor-Acceptor [2]Catenanes
Ognjen Š. Miljanić; William R. Dichtel; Saeed I. Khan; Shahab Mortezaei; James R. Heath; J. Fraser Stoddart; Journal of the American Chemical Society 129 (2007) 8236–8246; doi:10.1021/ja071319n

data_4109596
_publ_section_title
;
 Structural and Co-conformational Effects of Alkyne-Derived Subunits in
 Charged Donor-Acceptor [2]Catenanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8236
_journal_page_last               8246
_journal_paper_doi               10.1021/ja071319n
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C36 H32 N4, C28 H34 O8, 6(C2 H3 N), 4(F6 P)'
_chemical_formula_sum            'C76 H84 F24 N10 O8 P4'
_chemical_formula_weight         1845.41
_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                84.815(2)
_cell_angle_beta                 85.732(2)
_cell_angle_gamma                67.626(3)
_cell_formula_units_Z            2
_cell_length_a                   13.690(2)
_cell_length_b                   13.848(2)
_cell_length_c                   24.046(4)
_cell_measurement_reflns_used    6533
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.83
_cell_measurement_theta_min      4.19
_cell_volume                     4194.2(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w and phi 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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            41475
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_min         3.95
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.9605
_exptl_absorpt_correction_T_min  0.8935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker)'
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1089
_refine_ls_number_reflns         23132
_refine_ls_number_restraints     2275
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1062P)^2^+6.8952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                17155
_reflns_number_total             23132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja071319nsi20070224_085502.cif
_cod_data_source_block           st3306s
_cod_original_cell_volume        4194.3(11)
_cod_database_code               4109596