Reversible single crystal to single crystal transformation with anion exchange-induced weak Cu2+ I- interactions and modification of the structures and properties of MOFs
Junhong Fu; Huijun Li; Yajuan Mu; Hongwei Hou; Yaoting Fan; Chem.Commun. 47 (2011) 5271–; doi:10.1039/c1cc10251f

data_7106328
_publ_section_title
;
 Reversible single crystal to single crystal transformation with anion
 exchange-induced weak Cu2+ I- interactions and modification of the
 structures and properties of MOFs
;
_journal_name_full               Chem.Commun.
_journal_page_first              5271
_journal_paper_doi               10.1039/c1cc10251f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C144 H168 Cu6 I12 N72 O6'
_chemical_formula_weight         4907.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           87
_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                   23.178(3)
_cell_length_b                   23.178(3)
_cell_length_c                   20.105(4)
_cell_measurement_temperature    293(2)
_cell_volume                     10801(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8573
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    2.355
_exptl_absorpt_correction_T_max  0.6765
_exptl_absorpt_correction_T_min  0.6502
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4788
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.413
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         3903
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1815P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2292
_refine_ls_wR_factor_ref         0.2495
_reflns_number_gt                2845
_reflns_number_total             3903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10251f.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               7106328