Detection of polychlorinated benzenes (persistent organic pollutants) by a luminescent sensor based on a lanthanide metal‒organic framework
Wang, Lu; Fan, Guilan; Xu, Xiufang; Chen, Diming; Wang, Liang; Shi, Wei; Cheng, Peng; Journal of Materials Chemistry A 5 (2017) 5541–; doi:10.1039/C7TA00256D

data_7236526
_publ_section_title
;
 Detection of polychlorinated benzenes (persistent organic pollutants) by
 a luminescent sensor based on a lanthanide metal--organic framework
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              5541
_journal_paper_doi               10.1039/C7TA00256D
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         '0.25(C144 H116 Eu8 N44 O56), 2(O)'
_chemical_formula_sum            'C36 H29 Eu2 N11 O16'
_chemical_formula_weight         1175.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-06-20
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Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
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_audit_update_record
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2016-09-19 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.512(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4164(6)
_cell_length_b                   14.2453(4)
_cell_length_c                   20.4424(7)
_cell_measurement_reflns_used    3839
_cell_measurement_temperature    122.35(10)
_cell_measurement_theta_max      28.8160
_cell_measurement_theta_min      3.2870
_cell_volume                     4614.7(3)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      122.35(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
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  1 omega   41.00   78.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  178.0000   60.0000 37

  2 omega  -46.00   44.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -37.0000   30.0000 90

  3 omega  -17.00   14.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -99.0000  -60.0000 31

  4 omega  -30.00   51.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5841   37.0000 -150.0000 81
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0120185000
_diffrn_orient_matrix_UB_12      -0.0299894000
_diffrn_orient_matrix_UB_13      -0.0302886000
_diffrn_orient_matrix_UB_21      -0.0393484000
_diffrn_orient_matrix_UB_22      -0.0082521000
_diffrn_orient_matrix_UB_23      0.0016327000
_diffrn_orient_matrix_UB_31      -0.0176968000
_diffrn_orient_matrix_UB_32      0.0388702000
_diffrn_orient_matrix_UB_33      -0.0230849000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9331
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.141
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_F_000             2304
_refine_diff_density_max         2.189
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0412
_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^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1417
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_reflns_number_gt                3449
_reflns_number_total             4063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta00256d2.cif
_cod_data_source_block           p150326e
_cod_database_code               7236526
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C EU'
_reflns_odcompleteness_completeness 99.80
_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 C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C13(H13), C15(H15), C16(H16), C20(H20), C21(H21), C23(H23), C25(H25),
 C38(H38)
2.b Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c), C37(H37a,H37b,H37c)
;
_shelx_res_checksum              63461
_olex2_submission_special_instructions 'No special instructions were received'