Controlled Aggregation of Heterometallic Nanoscale Cu12Ln6 Clusters (Ln = GdIII or NdIII) into 2D Coordination Polymers
Feng He; Ming-Liang Tong; Xiao-Lan Yu; Xiao-Ming Chen; Inorganic Chemistry 44 (2005) 559–565; doi:10.1021/ic048754s

data_4308525
_publ_contact_author
;
      Chen, Xiao-Ming
      School of Chemistry and Chemical Engineering
      Sun Yat-Sen University
      Guangzhou, 510275
      P. R. China
;
_publ_contact_author_email       cescxm@zsu.edu.cn
_publ_contact_author_fax         '86 20 84112245'
_publ_contact_author_phone       86-20-84113986
_publ_section_title
;
Controlled Aggregation of Heterometallic Nanoscale Cu12Ln6 Clusters (Ln =
GdIII or NdIII) into 2D Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              559
_journal_page_last               565
_journal_paper_doi               10.1021/ic048754s
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C36 H116 Cl0.5 Cu16 Gd6 N57.5 O106.5'
_chemical_formula_weight         5036.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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            2
_cell_length_a                   20.3962(4)
_cell_length_b                   20.3962(4)
_cell_length_c                   18.8438(9)
_cell_measurement_temperature    295(2)
_cell_volume                     7839.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45386
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    4.748
_exptl_absorpt_correction_T_max  0.6431
_exptl_absorpt_correction_T_min  0.5322
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4886
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.660
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4907
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.656
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0862P)^2^+37.5863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                4370
_reflns_number_total             4907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048754ssi20040906_102134_4.cif
_cod_data_source_block           compoud_2Gd
_cod_original_formula_sum        'C36 H116 Cl0.50 Cu16 Gd6 N57.50 O106.50'
_cod_database_code               4308525