Dual-Function Lanthanide‒Organic Frameworks Based on a Zwitterionic Ligand as a Ratiometric Thermometer and a Selective Sensor for Nitroaromatic Explosives
Zhou, Ting; Liu, Shuang; Wang, Song; Mi, Shengyong; Gao, Pan; Guo, Xianmin; Su, Qijin; Guo, Huadong; Industrial & Engineering Chemistry Research  (2021) –; doi:10.1021/acs.iecr.1c01963

data_1564265
_publ_section_title
;
 Dual-Function Lanthanide--Organic Frameworks Based on a Zwitterionic
 Ligand as a Ratiometric Thermometer and a Selective Sensor for
 Nitroaromatic Explosives
;
_journal_name_full
'Industrial &amp; Engineering Chemistry Research'
_journal_paper_doi               10.1021/acs.iecr.1c01963
_journal_year                    2021
_chemical_formula_moiety         'C60 H46 Eu2 N4 O17'
_chemical_formula_sum            'C60 H46 Eu2 N4 O17'
_chemical_formula_weight         1398.93
_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-2018/3
_cell_angle_alpha                109.118(5)
_cell_angle_beta                 91.669(5)
_cell_angle_gamma                98.481(5)
_cell_formula_units_Z            2
_cell_length_a                   11.715(5)
_cell_length_b                   15.058(5)
_cell_length_c                   18.880(5)
_cell_measurement_reflns_used    19737
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.183
_cell_measurement_theta_min      1.145
_cell_volume                     3101.7(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.1199
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19737
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.183
_diffrn_reflns_theta_min         1.145
_exptl_absorpt_coefficient_mu    2.073
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.012
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.00122(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         12408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0709P)^2^+0.1752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6865
_reflns_number_total             12408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ie1c01963_si_001.cif
_cod_data_source_block           shelx
_cod_database_code               1564265
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              13111
_shelx_hkl_checksum              30558