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_4108657
_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            'C14 H20 O'
_chemical_formula_weight         204.30
_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                81.52(3)
_cell_angle_beta                 75.98(3)
_cell_angle_gamma                81.64(3)
_cell_formula_units_Z            2
_cell_length_a                   6.1043(12)
_cell_length_b                   10.424(2)
_cell_length_c                   10.530(2)
_cell_measurement_temperature    293(2)
_cell_volume                     638.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8798
_diffrn_reflns_theta_full        30.92
_diffrn_reflns_theta_max         30.92
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.064
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_F_000             224
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.00(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         3601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          2.891
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+0.1998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.2051
_reflns_number_gt                2708
_reflns_number_total             3601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8007227_si_002_3.cif
_cod_data_source_block           DPQ
_cod_database_code               4108657