An unusual bifunctional Tb-MOF for highly sensitive sensing of Ba2+ ions and with remarkable selectivities for CO2‒N2 and CO2‒CH4
Yang, Yan; Jiang, Feilong; Chen, Lian; Pang, Jiandong; Wu, Mingyan; Wan, Xiuyan; Pan, Jie; Qian, Jinjie; Hong, Maochun; Journal of Materials Chemistry A 3 (2015) 13526–; doi:10.1039/C5TA00720H

data_7236057
_publ_section_title
;
 An unusual bifunctional Tb-MOF for highly sensitive sensing of Ba2+ ions
 and with remarkable selectivities for CO2--N2 and CO2--CH4
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              13526
_journal_paper_doi               10.1039/C5TA00720H
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C54 H25 N10 O20 Tb3'
_chemical_formula_weight         1610.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-28 deposited with the CCDC.
2015-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                110.566(4)
_cell_angle_beta                 90.030(3)
_cell_angle_gamma                100.933(3)
_cell_formula_units_Z            2
_cell_length_a                   15.1173(4)
_cell_length_b                   16.7483(8)
_cell_length_c                   16.9101(6)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.1640
_cell_measurement_theta_min      3.6900
_cell_volume                     3925.3(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30068
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.653
_diffrn_reflns_theta_min         3.217
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31825
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.233
_refine_diff_density_min         -3.093
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         15327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0813
_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^)+(0.1750P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2268
_refine_ls_wR_factor_ref         0.2389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11729
_reflns_number_total             15327
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ta00720h2.cif
_cod_data_source_block           1
_cod_database_code               7236057
_shelxl_version_number           2013-2
_shelx_res_checksum              42212
_shelx_hkl_checksum              62773