Cation Exchange Induced Tunable Properties of a Nanoporous Octanuclear Cu(II) Wheel with Double-Helical Structure
Jin'an Zhao; Liwei Mi; Jiyong Hu; Hongwei Hou; Yaoting Fan; Journal of the American Chemical Society 130 (2008) 15222–15223; doi:10.1021/ja8007227

data_4108655
_publ_section_title
;
 Cation Exchange Induced Tunable Properties of a Nanoporous Octanuclear
 Cu(II) Wheel with Double-Helical Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15222
_journal_page_last               15223
_journal_paper_doi               10.1021/ja8007227
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C528 H468 Cu8 N64 O32'
_chemical_formula_weight         8729.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_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            4
_cell_length_a                   48.488(7)
_cell_length_b                   48.488
_cell_length_c                   33.480(7)
_cell_measurement_temperature    213(2)
_cell_volume                     78714(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1195
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            436162
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.9604
_exptl_absorpt_correction_T_min  0.9414
_exptl_crystal_density_diffrn    0.737
_exptl_crystal_F_000             18288
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1423
_refine_ls_number_reflns         25738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.278
_refine_ls_R_factor_all          0.1794
_refine_ls_R_factor_gt           0.1009
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2711
_reflns_number_gt                15927
_reflns_number_total             25738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8007227_si_002_1.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        78714(20)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               4108655