Four uncommon nanocage-based Ln-MOFs: highly selective luminescent sensing for Cu2+ ions and selective CO2 capture
Bo Liu; Wei-Ping Wu; Lei Hou; Yao-Yu Wang; Chem.Commun. 50 (2014) 8731–; doi:10.1039/C4cc03049D

data_7115362
_publ_section_title
;
 Four uncommon nanocage-based Ln-MOFs: highly selective luminescent
 sensing for Cu2+ ions and selective CO2 capture
;
_journal_name_full               Chem.Commun.
_journal_page_first              8731
_journal_paper_doi               10.1039/C4cc03049D
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C50 H36 Gd3 N4 O23'
_chemical_formula_weight         1532.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_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            24
_cell_length_a                   37.9569(9)
_cell_length_b                   37.9569(9)
_cell_length_c                   37.9569(9)
_cell_measurement_temperature    100(2)
_cell_volume                     54686(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            126452
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.76
_exptl_absorpt_coefficient_mu    2.209
_exptl_absorpt_correction_T_max  0.6664
_exptl_absorpt_correction_T_min  0.6082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             17760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         3.369
_refine_diff_density_min         -10.551
_refine_diff_density_rms         0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         9389
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.949
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.1306
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4069
_refine_ls_wR_factor_ref         0.4149
_reflns_number_gt                8229
_reflns_number_total             9389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc03049d2.cif
_cod_data_source_block           Gd
_cod_original_sg_symbol_H-M      Im-3
_cod_database_code               7115362