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_7106329
_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 H152 Cu6 N76 O43'
_chemical_formula_weight         4016.66
_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                   23.0648(13)
_cell_length_b                   23.0648(13)
_cell_length_c                   19.9962(18)
_cell_measurement_temperature    293(2)
_cell_volume                     10637.7(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0934
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8969
_diffrn_reflns_theta_full        63.83
_diffrn_reflns_theta_max         63.83
_diffrn_reflns_theta_min         4.42
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.7733
_exptl_absorpt_correction_T_min  0.7457
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4132
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4429
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      7.636
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2452
_reflns_number_gt                2049
_reflns_number_total             4429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10251f.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               7106329