Microporous Hexanuclear Ln(III) Cluster-Based Metal-Organic Frameworks: Color Tunability for Barcode Application and Selective Removal of Methylene Blue.
Gao, Ming-Liang; Wang, Wen-Jing; Liu, Lin; Han, Zheng-Bo; Wei, Na; Cao, Xiao-Man; Yuan, Da-Qiang; Inorganic chemistry 56 (2017) 511–517; doi:10.1021/acs.inorgchem.6b02413

data_4349328
_publ_section_title
;
 Microporous Hexanuclear Ln(III) Cluster-Based Metal-Organic Frameworks:
 Color Tunability for Barcode Application and Selective Removal of
 Methylene Blue.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              511
_journal_page_last               517
_journal_paper_doi               10.1021/acs.inorgchem.6b02413
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C42 H28 O16 Tb3'
_chemical_formula_weight         1265.40
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.5460(11)
_cell_length_b                   27.5460(11)
_cell_length_c                   27.5460(11)
_cell_measurement_reflns_used    9167
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.273
_cell_measurement_theta_min      2.958
_cell_volume                     20901.4(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  APEX-II
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            87687
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.272
_diffrn_reflns_theta_min         2.958
_exptl_absorpt_coefficient_mu    2.037
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.804
_exptl_crystal_description       prism
_exptl_crystal_F_000             4824
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         3.321
_refine_diff_density_min         -2.421
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         1343
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0905P)^2^+949.2518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1094
_reflns_number_total             1343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02413_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        20901(3)
_cod_database_code               4349328
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.750
_shelx_estimated_absorpt_t_max   0.778
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              651
_shelx_hkl_checksum              59382
_shelx_fab_checksum              27282