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_4333910
_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_sum            'C20 H59.5 Cl2.5 Cu3 N11 O13'
_chemical_formula_weight         941.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.902(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0139(7)
_cell_length_b                   18.7502(9)
_cell_length_c                   25.509(2)
_cell_measurement_reflns_used    4208
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.7921
_cell_measurement_theta_min      4.1457
_cell_volume                     3786.9(5)
_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    'SIR2004 (Burla, 2004)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1162
_diffrn_reflns_av_sigmaI/netI    0.1101
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15730
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.36
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
(compiled Sep 13 2010,14:28:38)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6589
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0173P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                4616
_reflns_number_total             6589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3025292_si_001_1.cif
_cod_data_source_block           '[LCu3Cl(OH)0.5(NO3)0.5ox]Cl1.5(NO3)0.5.5.5H2O'
_cod_original_formula_sum        'C20 H59.50 Cl2.50 Cu3 N11 O13'
_cod_database_code               4333910