Two nanocage anionic metal-organic frameworks with rht topology and {[M(H2O)6]6}12+ charge aggregation for rapid and selective adsorption of cationic dyes
Zhifeng Zhu; Yue-Ling Bai; Liangliang Zhang; Daofeng Sun; Jianhui Fang; Shourong Zhu; Chem.Commun. 50 (2014) 14674–; doi:10.1039/C4cc07365G

data_7115969
_publ_section_title
;
 Two nanocage anionic metal-organic frameworks with rht topology and
 {[M(H2O)6]6}12+ charge aggregation for rapid and selective adsorption of
 cationic dyes
;
_journal_name_full               Chem.Commun.
_journal_page_first              14674
_journal_paper_doi               10.1039/C4cc07365G
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C216 H96 N48 Ni18 O156'
_chemical_formula_weight         6916.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 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            4
_cell_length_a                   39.7164(8)
_cell_length_b                   39.7164(8)
_cell_length_c                   39.7164(8)
_cell_measurement_temperature    140(2)
_cell_volume                     62648(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            12333
_diffrn_reflns_theta_full        70.38
_diffrn_reflns_theta_max         70.38
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.8209
_exptl_absorpt_correction_T_min  0.7760
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             13920
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0826
_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^)+(0.1720P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2577
_refine_ls_wR_factor_ref         0.2650
_reflns_number_gt                1955
_reflns_number_total             2887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07365g2.cif
_cod_data_source_block           z2
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               7115969