A new type of polyhedron-based metal-organic frameworks with interpenetrating cationic and anionic nets demonstrating ion exchange, adsorption and luminescent properties
Zheng-Jie Zhang; Wei Shi; Zheng Niu; Huan-Huan Li; Bin Zhao; Peng Cheng; Dai-Zheng Liao; Shi-Ping Yan; Chem.Commun. 47 (2011) 6425–; doi:10.1039/c1cc00047k

data_7106473
_publ_section_title
;
 A new type of polyhedron-based metal-organic frameworks with
 interpenetrating cationic and anionic nets demonstrating ion exchange,
 adsorption and luminescent properties
;
_journal_name_full               Chem.Commun.
_journal_page_first              6425
_journal_paper_doi               10.1039/c1cc00047k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C112 H87.5 Cu4 N10 O36'
_chemical_formula_weight         2403.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 126.461(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.9699(19)
_cell_length_b                   17.0730(15)
_cell_length_c                   30.915(2)
_cell_measurement_reflns_used    14748
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      3.03
_cell_volume                     8477.2(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            45682
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.8975
_exptl_absorpt_correction_T_min  0.8517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2467
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         14748
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1197P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1991
_reflns_number_gt                9306
_reflns_number_total             14748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc00047k.txt
_cod_data_source_block           2
_cod_original_cell_volume        8477.2(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7106473