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_4349329
_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 Eu3 O16'
_chemical_formula_weight         1244.52
_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   difmap
_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    3025
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.9120
_cell_measurement_theta_min      4.5150
_cell_volume                     20901.4(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5684
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.938
_diffrn_reflns_theta_min         4.540
_exptl_absorpt_coefficient_mu    12.962
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.791
_exptl_crystal_description       prism
_exptl_crystal_F_000             4776
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.974
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1087
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1066P)^2^+454.5780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                991
_reflns_number_total             1087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02413_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        20901(3)
_cod_database_code               4349329
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.247
_shelx_estimated_absorpt_t_max   0.357
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              4359
_shelx_hkl_checksum              81751
_shelx_fab_checksum              25330