Two metal‒organic zeolites for highly sensitive and selective sensing of Tb3+
Li, Meiling; Ren, Guojian; Wang, Fuxiang; Li, Zhimeng; Yang, Weiting; Gu, Dongxu; Wang, Yinghui; Zhu, Guangshan; Pan, Qinhe; Inorganic Chemistry Frontiers 6 (2019) 1129–; doi:10.1039/C8QI01406J

data_4349990
_publ_section_title
;
 Two metal--organic zeolites for highly sensitive and selective sensing of
 Tb3+
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1129
_journal_paper_doi               10.1039/C8QI01406J
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C26 H17 N9 O8 Zn2'
_chemical_formula_weight         714.27
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-12-11 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   21.5586(3)
_cell_length_b                   21.5586(3)
_cell_length_c                   62.2218(15)
_cell_measurement_reflns_used    13911
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      71.9360
_cell_measurement_theta_min      4.1250
_cell_volume                     25044.6(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.00(10)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            18315
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.337
_diffrn_reflns_theta_min         4.263
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.850
_exptl_crystal_description       block
_exptl_crystal_F_000             6480
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         5324
_refine_ls_number_restraints     225
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0961
_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^)+(0.1668P)^2^+52.8027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3077
_refine_ls_wR_factor_ref         0.3234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3962
_reflns_number_total             5324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi01406j2.cif
_cod_data_source_block           HNU-25
_cod_original_cell_volume        25044.6(9)
_cod_database_code               4349990
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              37935
_shelx_hkl_checksum              15162
_shelx_fab_checksum              1324