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_7106327
_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 H180 Cu6 N76 O31'
_chemical_formula_weight         3852.88
_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                   23.2603(5)
_cell_length_b                   23.2603(5)
_cell_length_c                   20.2085(7)
_cell_measurement_temperature    293(2)
_cell_volume                     10933.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8174
_diffrn_reflns_theta_full        58.88
_diffrn_reflns_theta_max         58.88
_diffrn_reflns_theta_min         4.78
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.8060
_exptl_absorpt_correction_T_min  0.7789
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3996
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4019
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      6.985
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1488P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2121
_reflns_number_gt                3013
_reflns_number_total             4019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10251f.txt
_cod_data_source_block           1#
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               7106327