Driven Evolution of a Constitutional Dynamic Library of Molecular Helices Toward the Selective Generation of [2 x 2] Gridlike Arrays under the Pressure of Metal Ion Coordination
Nicolas Giuseppone; Jean-Louis Schmitt; Jean-Marie Lehn; Journal of the American Chemical Society 128 (2006) 16748–16763; doi:10.1021/ja0666452

data_4111298
_publ_contact_author_address
;
    Department of Chemistry, University of California, 
    Berkeley, Berkeley, CA 94720-1460 (USA)
;
_publ_contact_author_email       ' trauner@cchem.berkeley.edu '
_publ_contact_author_fax         ' (+1) 510-643-9480 '
_publ_contact_author_name        ' Dirk Trauner'
_publ_contact_author_phone       ' (+1) 510-643-5507 '
_publ_section_title
;
 Driven Evolution of a Constitutional Dynamic Library of Molecular Helices
 Toward the Selective Generation of [2 x 2] Gridlike Arrays under the
 Pressure of Metal Ion Coordination
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16748
_journal_page_last               16763
_journal_paper_doi               10.1021/ja0666452
_journal_volume                  128
_journal_year                    2006
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C26 H24 F6 N8 O6 S2'
_chemical_formula_sum            'C26 H24 F6 N8 O6 S2'
_chemical_formula_weight         722.65
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.05800(10)
_cell_length_b                   11.4700(2)
_cell_length_c                   29.7330(4)
_cell_measurement_reflns_used    4729
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     3089.12(8)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p 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    0.0711
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            8890
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.4822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                6574
_reflns_number_total             8890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0666452si20061005_010507.cif
_cod_data_source_block           ST1293
_cod_database_code               4111298