A Eu(iii) metal–organic framework based on anthracenyl and alkynyl conjugation as a fluorescence probe for the selective monitoring of Fe3+ and TNP
Zhao, Yue; Wang, Chang-An; Li, Ji-Kun; Li, Qian-Li; Guo, Qiang; Ru, Jing; Ma, Chun-Lin; Han, Yin-Feng; RSC Advances 12 (2022) 26945–26952; doi:10.1039/D2RA02892A

data_7245519
_publ_section_title
;
 A Eu(iii) metal--organic framework based on anthracenyl and alkynyl
 conjugation as a fluorescence probe for the selective monitoring of Fe3+
 and TNP
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              26945
_journal_page_last               26952
_journal_paper_doi               10.1039/D2RA02892A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C144 H110 Eu6 N6 O43'
_chemical_formula_weight         3524.13
_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   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-04-30 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.973(4)
_cell_length_b                   30.973(4)
_cell_length_c                   30.973(4)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.2795
_cell_measurement_theta_min      2.1785
_cell_volume                     29713(7)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            37292
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         2.181
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.788
_exptl_crystal_description       block
_exptl_crystal_F_000             6952
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.407
_refine_diff_density_min         -2.230
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.00060(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1354
_refine_ls_number_restraints     534
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1362P)^2^+614.6625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1061
_reflns_number_total             1354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra02892a2.cif
_cod_data_source_block           210623d_sq
_cod_original_cell_volume        29713(11)
_cod_database_code               7245519
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.882
_shelx_res_checksum              14266
_shelx_fab_checksum              73324