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_7702110
_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         'C8 H6 Cl Eu O5'
_chemical_formula_sum            'C8 H6 Cl Eu O5'
_chemical_formula_weight         369.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                90.00
_cell_angle_beta                 103.352(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8775(4)
_cell_length_b                   12.9198(4)
_cell_length_c                   7.1307(3)
_cell_measurement_reflns_used    5076
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1460
_cell_measurement_theta_min      4.2960
_cell_volume                     975.03(6)
_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  'Siemens SHELXTL^TM^ 5'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9137
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.49
_diffrn_source                   'rotating-anode generator'
_exptl_absorpt_coefficient_mu    6.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.0138(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1715
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.8365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                1597
_reflns_number_total             1715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03358j2.cif
_cod_data_source_block           Comp-6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7702110
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 H1WA-O1W
 0.95 with sigma of 0.01
 H1WB-O1W
 0.95 with sigma of 0.01
 H1WA-H1WB
 1.55 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12A), C13(H13A), C15(H15A), C16(H16A)
;
_olex2_submission_special_instructions 'No special instructions were received'