Europium metal-organic frameworks as recyclable and selective turn-off fluorescent sensors for aniline detection.
Feng, Hui-Jun; Xu, Ling; Liu, Bing; Jiao, Huan; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17392–17400; doi:10.1039/c6dt03358j

data_7702111
_publ_section_title
;
 Europium metal-organic frameworks as recyclable and selective turn-off
 fluorescent sensors for aniline detection.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17392
_journal_page_last               17400
_journal_paper_doi               10.1039/c6dt03358j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C16 H8 Cl Eu O8, C6 H11 N2'
_chemical_formula_sum            'C22 H19 Cl Eu N2 O8'
_chemical_formula_weight         626.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2016-09-14
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_audit_update_record
;
2016-09-16 deposited with the CCDC.
2016-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.088(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0533(4)
_cell_length_b                   13.1471(3)
_cell_length_c                   14.0537(4)
_cell_measurement_reflns_used    5906
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9470
_cell_measurement_theta_min      3.9960
_cell_volume                     2339.26(12)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9918
_diffrn_measured_fraction_theta_max 0.9918
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12986
_diffrn_reflns_theta_full        25.0270
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    2.846
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.7797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1237.1535
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.3536
_refine_diff_density_min         -0.9735
_refine_diff_density_rms         0.2136
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             5.9857
_refine_ls_goodness_of_fit_ref   1.0352
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    33
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4093
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.0338
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+9.5868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1264
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              -9
_reflns_number_gt                3289
_reflns_number_total             4093
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6dt03358j2.cif
_cod_data_source_block           Comp-4
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7702111
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C6
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.002
 N2, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 O14, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b)
5.b Me refined with riding coordinates:
 C4(H4a,H4b,H4c), C6(H6a,H6b,H6c)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C32(H32),
 C33(H33), C1(H1), C2(H2), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'