Duplex Molecular Strands Based on the 3,6-Diaminopyridazine Hydrogen Bonding Motif: Amplifying Small-Molecule Self-Assembly Preferences through Preorganization and Iterative Arrangement of Binding Residues
Hegui Gong; Michael J. Krische; Journal of the American Chemical Society 127 (2005) 1719–1725; doi:10.1021/ja044566p

data_4111461
_publ_section_title
;
 Duplex Molecular Strands Based on the 3,6-Diaminopyridazine Hydrogen
 Bonding Motif: Amplifying Small-Molecule Self-Assembly Preferences
 through Preorganization and Iterative Arrangement of Binding Residues
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1719
_journal_page_last               1725
_journal_paper_doi               10.1021/ja044566p
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C70 H84 N16 O4'
_chemical_formula_weight         1213.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.685(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.6093(9)
_cell_length_b                   9.6923(4)
_cell_length_c                   16.0710(6)
_cell_measurement_temperature    153(2)
_cell_volume                     3181.4(2)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Collect, Bruker-Nonius AXS'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'SHELXTL-Plus, (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1206
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4156
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       plates
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0012(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.202
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         4156
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      2.175
_refine_ls_R_factor_all          0.2277
_refine_ls_R_factor_gt           0.1532
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                2886
_reflns_number_total             4156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja044566psi20040908_013111.cif
_cod_data_source_block           pyrdfull
_cod_database_code               4111461