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_4109595
_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, C25 H33 N3 O7, 4(F6 P), 6(C2 H3 N)'
_chemical_formula_sum            'C73 H83 F24 N13 O7 P4'
_chemical_formula_weight         1834.40
_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                95.059(7)
_cell_angle_beta                 106.489(7)
_cell_angle_gamma                116.953(5)
_cell_formula_units_Z            2
_cell_length_a                   15.304(7)
_cell_length_b                   15.316(7)
_cell_length_c                   21.776(14)
_cell_measurement_reflns_used    8015
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      3.91
_cell_volume                     4220(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.962
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0763
_diffrn_reflns_av_sigmaI/netI    0.1578
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32980
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_min         3.89
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_correction_T_min  0.8624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.075
_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     1100
_refine_ls_number_reflns         17307
_refine_ls_number_restraints     1617
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.2035
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1038P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2387
_reflns_number_gt                7251
_reflns_number_total             17307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja071319nsi20070224_085448.cif
_cod_data_source_block           st3206s
_cod_database_code               4109595