Self-Assembly, Structure, and Dynamic Interconversion of Metallosupramolecular Architectures Generated by Pb(II) Binding-Induced Unfolding of a Helical Ligand
Mihail Barboiu; Gavin Vaughan; Roland Graff; Jean-Marie Lehn; Journal of the American Chemical Society 125 (2003) 10257–10265; doi:10.1021/ja0301929

data_4114081
_publ_contact_author             'Jean-Marie Lehn'
_publ_contact_author_email       lehn@chimie.u-strasbg.fr
_publ_section_title
;
 Self-Assembly, Structure, and Dynamic Interconversion of
 Metallosupramolecular Architectures Generated by Pb(II) Binding-Induced
 Unfolding of a Helical Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10257
_journal_page_last               10265
_journal_paper_doi               10.1021/ja0301929
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C464 H396 F96 N96 O105 Pb16 S64'
_chemical_formula_weight         16187.65
_chemical_name_systematic
; 
 ? 
;
_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                 107.013(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.050(2)
_cell_length_b                   52.013(4)
_cell_length_c                   37.379(4)
_cell_measurement_temperature    293(2)
_cell_volume                     57725(9)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_method       phi-scan
_diffrn_radiation_monochromator  Silicon(111)
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           X-Rays
_diffrn_radiation_wavelength     0.32826
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_av_sigmaI/netI    0.1134
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            104725
_diffrn_reflns_theta_full        7.54
_diffrn_reflns_theta_max         7.54
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.722
_exptl_absorpt_correction_T_max  1.64
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_description       block
_exptl_crystal_F_000             31568
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.489
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4932
_refine_ls_number_reflns         30561
_refine_ls_number_restraints     26729
_refine_ls_restrained_S_all      0.777
_refine_ls_R_factor_all          0.2071
_refine_ls_R_factor_gt           0.1248
_refine_ls_shift/su_max          0.194
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1953P)^2^+4636.6958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3209
_refine_ls_wR_factor_ref         0.3663
_reflns_number_gt                18083
_reflns_number_total             30561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0301929a.cif
_cod_data_source_block           mdb2
_cod_original_cell_volume        57725(8)
_cod_database_code               4114081
_diffrn_detector_area_device_type 'CCD camera'