An europium(III) metal–organic framework as a multi-responsive luminescent sensor for highly sensitive and selective detection of 4‐nitrophenol , I– and Fe3+ in water
Zhang, Mengyao; Yi, Fengying; Liu, Lanjun; Yan, Guoping; Liu, Hui; Guo, Junfang; Dalton Transactions  (2021) –; doi:10.1039/D1DT02312H

data_7708506
_publ_section_title
;
 An europium(III) metal--organic framework as a multi-responsive
 luminescent sensor for highly sensitive and selective detection of
 4&#x2010;nitrophenol , I-- and Fe3+ in water
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02312H
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C33 H22 Eu N O10'
_chemical_formula_sum            'C33 H22 Eu N O10'
_chemical_formula_weight         744.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-09-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-30 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   8.5329(4)
_cell_length_b                   34.8978(14)
_cell_length_c                   52.933(2)
_cell_measurement_reflns_used    8594
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.49
_cell_volume                     15762.4(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_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  0.0554
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            23979
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.257
_diffrn_reflns_theta_min         1.398
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             5920
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.256(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         9158
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0385P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.881
_reflns_number_gt                6585
_reflns_number_total             9158
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02312h2.cif
_cod_data_source_block           f
_cod_original_cell_volume        15762.2(12)
_cod_database_code               7708506
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.952
_shelx_estimated_absorpt_t_min   0.923
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.744(18)
 0.256(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N1-C33
 1.5 with sigma of 0.02
 N1-C32
 1.5 with sigma of 0.02
 N1-C31
 1.4 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O10: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O10 \\sim C31 \\sim N1 \\sim C32 \\sim C33: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C33 \\sim N1 \\sim C32 \\sim C31 \\sim O10: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C11(H11), C12(H12), C14(H14), C15(H15), C17(H17),
 C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C31(H31)
5.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C32(H32A,H32B,H32C)
;
_shelx_res_checksum              56475
_shelx_fab_checksum              16351
_olex2_submission_special_instructions 'No special instructions were received'