Metal Ion Binding by a G-2 Poly(ethylene imine) Dendrimer. Ion-Directed Self-Assembling of Hierarchical Mono- and Two-Dimensional Nanostructured Materials
Carla Bazzicalupi; Antonio Bianchi; Claudia Giorgi; Paola Gratteri; Palma Mariani; Barbara Valtancoli; Inorganic Chemistry 52 (2013) 2125–2137; doi:10.1021/ic3025292

data_4333911
_publ_contact_author_address
;Department of Chemistry
University of Florence
Via della Lastruccia 3
50019 Sesto Fiorentino
Florence
Italy
;
_publ_contact_author_email       antonio.bianchi@unifi.it
_publ_contact_author_name        'Prof. Antonio Bianchi'
_publ_section_title
;
 Metal Ion Binding by a G-2 Poly(ethylene imine) Dendrimer. Ion-Directed
 Self-Assembling of Hierarchical Mono- and Two-Dimensional Nanostructured
 Materials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2125
_journal_page_last               2137
_journal_paper_doi               10.1021/ic3025292
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '(C36 H108 N20 Ni3),(Cl O4)6, (H2 O)6'
_chemical_formula_sum            'C36 H108 Cl6 N20 Ni3 O30'
_chemical_formula_weight         1690.26
_chemical_name_systematic
;
 ?
;
_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                91.827(7)
_cell_angle_beta                 99.485(7)
_cell_angle_gamma                114.993(8)
_cell_formula_units_Z            1
_cell_length_a                   8.7877(7)
_cell_length_b                   9.3837(8)
_cell_length_c                   23.279(2)
_cell_measurement_temperature    298
_cell_volume                     1705.0(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_molecular_graphics    'ORTEP3 Ver. 1.01\b (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare 1997)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_sigmaI/netI    0.2593
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9692
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         4.25
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            mauve
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         4862
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.1822
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                1878
_reflns_number_total             4862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3025292_si_001_2.cif
_cod_data_source_block           '[Ni3L2](ClO4)6.6H2O'
_cod_original_cell_volume        1705.0(2)
_cod_database_code               4333911