Rational Design of a Ternary Supramolecular System: Self-Assembly of Pentanuclear Lanthanide Helicates
Badr El Aroussi; Soumaila Zebret; Céline Besnard; Philippe Perrottet; Josef Hamacek; Journal of the American Chemical Society 133 (2011) 10764–10767; doi:10.1021/ja204474v

data_4106423
_publ_contact_author_address
;
Departement of Inorganic Analytical Chemistry
University of Geneva
30 quai E. Ansermet
Geneva 4
CH-1211
SWITZERLAND
;
_publ_contact_author_email       Josef.Hamacek@unige.ch
_publ_contact_author_name        'Dr Josef Hamacek'
_publ_section_title
;
 Rational Design of a Ternary Supramolecular System: Self-Assembly of
 Pentanuclear Lanthanide Helicates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10764
_journal_page_last               10767
_journal_paper_doi               10.1021/ja204474v
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C119.03 H135.04 Cl6 N25.01 Nd2 O36'
_chemical_formula_weight         2993.2603
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                100.93(3)
_cell_angle_beta                 96.65(3)
_cell_angle_gamma                117.31(3)
_cell_formula_units_Z            2
_cell_length_a                   19.851(4)
_cell_length_b                   19.999(4)
_cell_length_c                   22.525(5)
_cell_measurement_temperature    210(2)
_cell_volume                     7588(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            87926
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         4.85
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.5
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   STOE
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_F_000             3022
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.248
_refine_diff_density_min         -2.572
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1925
_refine_ls_number_reflns         37128
_refine_ls_number_restraints     402
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0798P)^2^+18.8678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                29011
_reflns_number_total             37128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204474v_si_001.cif
_cod_data_source_block           zs005_int
_cod_original_cell_volume        7588(3)
_cod_database_code               4106423