A dual-functional luminescent Tb(iii) metal‒organic framework for the selective sensing of acetone and TNP in water
Goel, Nidhi; Kumar, Naresh; RSC Advances 8 (2018) 10746–; doi:10.1039/C7RA13494K

data_7230306
_publ_section_title
;
 A dual-functional luminescent Tb(iii) metal--organic framework for the
 selective sensing of acetone and TNP in water
;
_journal_issue                   20
_journal_name_full               'RSC Advances'
_journal_page_first              10746
_journal_paper_doi               10.1039/C7RA13494K
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C23 H18 N5 O8 Tb, C3 H7 N O'
_chemical_formula_sum            'C26 H25 N6 O9 Tb'
_chemical_formula_weight         724.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-26 deposited with the CCDC.
2018-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                109.254(2)
_cell_angle_beta                 100.428(2)
_cell_angle_gamma                108.162(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4848(4)
_cell_length_b                   10.6394(4)
_cell_length_c                   13.7737(5)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.315
_cell_measurement_theta_min      2.145
_cell_volume                     1307.48(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50672
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_min         2.145
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2014)'
_exptl_crystal_colour            Yellow-orange
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_description       Concave
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   0.779
_exptl_transmission_factor_min   0.678
_refine_diff_density_max         1.904
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.779
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.779
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0320
_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^)+(0.1000P)^2^+0.5808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5654
_reflns_number_total             6491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra13494k2.cif
_cod_data_source_block           TPA-MOF
_cod_database_code               7230306
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.677
_shelx_estimated_absorpt_t_max   0.778
_shelx_res_checksum              853