A water-stable Eu<sup>III</sup>-based MOF as a dual-emission luminescent sensor for discriminative detection of nitroaromatic pollutants.
Zhang, Xue-Jing; Su, Fang-Zhe; Chen, Di-Ming; Peng, Yu; Guo, Wan-Ying; Liu, Chun-Sen; Du, Miao; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1843–1849; doi:10.1039/c8dt04397c

data_7048382
_publ_section_title
;
 A water-stable Eu<sup>III</sup>-based MOF as a dual-emission luminescent
 sensor for discriminative detection of nitroaromatic pollutants.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1843
_journal_page_last               1849
_journal_paper_doi               10.1039/c8dt04397c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C60 H48 Cl8 Eu8 N10 O36, 2(N O3), 10(H2 O)'
_chemical_formula_sum            'C60 H68 Cl8 Eu8 N12 O52'
_chemical_formula_weight         3288.5652
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-12-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-13 deposited with the CCDC.
2018-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                89.617(7)
_cell_angle_beta                 76.348(9)
_cell_angle_gamma                72.055(9)
_cell_formula_units_Z            1
_cell_length_a                   12.7715(14)
_cell_length_b                   13.3164(13)
_cell_length_c                   13.7049(12)
_cell_measurement_reflns_used    6538
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2110
_cell_measurement_theta_min      3.8300
_cell_volume                     2149.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3031
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -40.00  61.00   1.00   21.39    --  -12.09  57.00  90.00  101
  2  \w    -47.00  -8.00   1.00   21.39    --  -12.09 -57.00 120.00   39
  3  \w     34.00  99.00   1.00   21.39    --   11.85-178.00 -30.00   65
  4  \w    -12.00  20.00   1.00   21.39    --  -12.09 -99.00 -60.00   32
  5  \w    -79.00  14.00   1.00   21.39    --  -12.09 -57.00 -60.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0338461000
_diffrn_orient_matrix_UB_12      -0.0345637000
_diffrn_orient_matrix_UB_13      -0.0427266000
_diffrn_orient_matrix_UB_21      -0.0195639000
_diffrn_orient_matrix_UB_22      0.0398150000
_diffrn_orient_matrix_UB_23      -0.0320189000
_diffrn_orient_matrix_UB_31      0.0458151000
_diffrn_orient_matrix_UB_32      0.0192594000
_diffrn_orient_matrix_UB_33      0.0006288000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18118
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.727
_diffrn_reflns_theta_min         3.566
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_description       prism
_exptl_crystal_F_000             1478
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
TITL cdm_a.res in P-1
CELL   12.7715   13.3164   13.7049     89.62     76.35     72.06
SPGR P-1
Q101 0.042 0.794 0.033 !       3.65 eA-3
Q102 0.577 0.540 0.139 !       2.94 eA-3
C103 0.130 0.065 0.046 !       2.80 eA-3
C104 0.972 0.815 0.019 !       2.80 eA-3
Q105 0.783 0.247 0.011 !       2.75 eA-3
Q106 0.205 0.565 0.245 !       2.74 eA-3
C107 0.792 0.105 0.031 !       2.69 eA-3
Q108 0.579 0.596 0.251 !       2.64 eA-3
Q109 0.676 0.323 0.020 !       2.59 eA-3
Q110 0.396 0.588 0.316 !       2.40 eA-3
Q111 0.221 0.777 0.092 !       2.39 eA-3
C112 0.247 0.735 0.070 !       2.38 eA-3
Q113 0.607 0.415 0.310 !       2.36 eA-3
Q114 0.442 0.438 0.346 !       2.33 eA-3
Q115 0.381 0.469 0.394 !       2.31 eA-3
Q116 0.425 0.501 0.374 !       2.30 eA-3
Q117 0.373 0.573 0.198 !       2.27 eA-3
Q118 0.152 0.016 0.315 !       2.22 eA-3
Q119 0.809 0.195 0.015 !       2.18 eA-3
C120 0.094 0.942 0.028 !       2.17 eA-3
Q121 0.234 0.468 0.397 !       2.15 eA-3
Q122 0.266 0.698 0.145 !       2.14 eA-3
Q123 0.548 0.624 0.442 !       2.13 eA-3
Q124 0.824 0.389 0.143 !       2.11 eA-3
Q125 0.329 0.716 0.383 !       2.05 eA-3
Q126 0.670 0.330 0.170 !       2.02 eA-3
Q127 0.771 0.567 0.197 !       1.99 eA-3
Q128 0.392 0.660 0.438 !       1.95 eA-3
Q129 0.719 0.818 0.112 !       1.92 eA-3
Q130 0.515 0.632 0.284 !       1.89 eA-3
Q131 0.347 0.579 0.094 !       1.87 eA-3
Q132 0.412 0.388 0.075 !       1.87 eA-3
Q133 0.287 0.192 0.356 !       1.84 eA-3
Q134 0.452 0.266 0.426 !       1.82 eA-3
Q135 0.121 0.111 0.311 !       1.82 eA-3
Q136 0.755 0.206 0.254 !       1.78 eA-3
Q137 0.440 0.554 0.136 !       1.76 eA-3
Q138 0.681 0.328 0.497 !       1.75 eA-3
Q139 0.717 0.275 0.437 !       1.73 eA-3
C140 0.154 0.859 0.061 !       1.73 eA-3
Q141 0.547 0.842 0.138 !       1.72 eA-3
Q142 0.749 0.241 0.504 !       1.70 eA-3
Q143 0.171 0.875 0.124 !       1.70 eA-3
Q144 0.593 0.853 0.096 !       1.68 eA-3
Q145 0.218 0.761 0.387 !       1.67 eA-3
Q146 0.418 0.248 0.425 !       1.66 eA-3
Q147 0.560 0.652 0.265 !       1.66 eA-3
Q148 0.876 0.235 0.112 !       1.65 eA-3
Q149 0.298 0.904 0.018 !       1.65 eA-3
Q150 0.948 0.641 0.108 !       1.64 eA-3
Q151 0.831 0.223 0.077 !       1.64 eA-3
Q152 0.456 0.313 0.190 !       1.64 eA-3
Q153 0.644 0.312 0.112 !       1.63 eA-3
Q154 0.581 0.735 0.137 !       1.63 eA-3
Q155 0.849 0.919 0.417 !       1.63 eA-3
Q156 0.715 0.466 0.451 !       1.62 eA-3
Q157 0.594 0.393 0.490 !       1.62 eA-3
Q158 0.542 0.599 0.204 !       1.61 eA-3
Q159 0.395 0.549 0.082 !       1.61 eA-3
Q160 0.512 0.438 0.043 !       1.60 eA-3
Q161 0.064 0.123 0.107 !       1.60 eA-3
Q162 0.443 0.791 0.339 !       1.58 eA-3
Q163 0.700 0.321 0.108 !       1.58 eA-3
Q164 0.453 0.815 0.373 !       1.58 eA-3
Q165 0.044 0.170 0.488 !       1.58 eA-3
C166 0.860 0.114-0.007 !       1.57 eA-3
Q167 0.839 0.244 0.045 !       1.57 eA-3
Q168 0.431 0.920 0.137 !       1.56 eA-3
Q169 0.592 0.076 0.361 !       1.56 eA-3
Q170 0.355 0.247 0.236 !       1.56 eA-3
Q171 0.082 0.346 0.361 !       1.56 eA-3
Q172 0.454 0.656 0.482 !       1.54 eA-3
Q173 0.065 0.984 0.095 !       1.54 eA-3
Q174 0.129 0.596 0.077 !       1.53 eA-3
Q175 0.458 0.396 0.255 !       1.52 eA-3
Q176 0.418 0.454 0.250 !       1.52 eA-3
Q177 0.192 0.803 0.476 !       1.52 eA-3
Q178 0.563 0.339 0.016 !       1.51 eA-3
Q179 0.471 0.371 0.044 !       1.51 eA-3
Q180 0.206 0.732 0.469 !       1.51 eA-3
Q181 0.871 0.015 0.458 !       1.51 eA-3
Q182 0.579 0.801 0.076 !       1.50 eA-3
Q183 0.792 0.443 0.250 !       1.50 eA-3
Q184 0.170 0.497 0.093 !       1.49 eA-3
Q185 0.890 0.076 0.477 !       1.48 eA-3
Q186 0.276 0.786 0.409 !       1.47 eA-3
Q187 0.401 0.180 0.434 !       1.47 eA-3
Q188 0.699 0.466 0.270 !       1.47 eA-3
Q189 0.033 0.284 0.009 !       1.47 eA-3
Q190 0.533 0.549 0.444 !       1.46 eA-3
Q191 0.553 0.468 0.284 !       1.46 eA-3
Q192 0.598 0.633 0.313 !       1.46 eA-3
Q193 0.517 0.486 0.146 !       1.45 eA-3
Q194 0.517 0.745 0.106 !       1.45 eA-3
Q195 0.710 0.073 0.501 !       1.45 eA-3
Q196 0.372 0.472-0.004 !       1.45 eA-3
Q197 0.596 0.537 0.487 !       1.45 eA-3
Q198 0.282 0.664 0.064 !       1.44 eA-3
Q199 0.280 0.934 0.218 !       1.44 eA-3
;
_refine_diff_density_max         2.234
_refine_diff_density_min         -2.364
_refine_diff_density_rms         0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         10118
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0606
_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^)+(0.0604P)^2^+28.7785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8236
_reflns_number_total             10118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04397c2.cif
_cod_data_source_block           Eu-MOF
_cod_depositor_comments          'Adding full bibliography for 7048382.cif.'
_cod_database_code               7048382
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Eu'
_shelx_estimated_absorpt_t_max   0.793
_shelx_estimated_absorpt_t_min   0.280
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O19-N6 = O21-N6 = O20-N6
 1.19 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl1A \\sim Cl1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
N5 \\sim Cl4A \\sim Cl4: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
O8 \\sim C31 \\sim O9 \\sim C32 \\sim N5 \\sim O4: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
O1 \\sim N1 \\sim C5 \\sim C4: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
N5 \\sim O4 \\sim C33 \\sim C34 \\sim C36 \\sim C35: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
C27 \\sim C25 \\sim C26 \\sim C29 \\sim C30 \\sim C28: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(Cl4A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(Cl3A)=1-FVAR(1)
 Sof(Cl3)=FVAR(1)
 Sof(Cl2A)=1-FVAR(2)
 Sof(Cl2)=FVAR(2)
 Sof(Cl4)=1-FVAR(3)
 Sof(Cl4A)=FVAR(3)
 Sof(Cl1)=1-FVAR(4)
 Sof(Cl1A)=FVAR(4)
 Fixed Sof: O22(0.5) H22A(0.5) H22B(0.5)
5.a Riding coordinates:
 O18(H18), O17(H17), O22(H22A,H22B)
5.b Rotating group:
 O16(H16A,H16B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C23(H23), C35(H35), C24(H24), C33(H33), C20(H20), C36(H36), C5(H5),
 C25(H25), C26(H26), C3(H3), C19(H19), C34(H34), C29(H29), C15(H15), C4(H4),
 C30(H30), C18(H18A), C16(H16), C17(H17A)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.704
_oxdiff_exptl_absorpt_empirical_full_min 0.501