Selectively detecting toluene and benzaldehyde by two stable lanthanide-organic frameworks as luminescent probes.
Che, Xue-Jing; Hou, Sheng-Li; Shi, Ying; Yang, Guo-Li; Hou, Yin-Ling; Zhao, Bin; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3453–3458; doi:10.1039/c8dt05108a

data_7048920
_publ_section_title
;
 Selectively detecting toluene and benzaldehyde by two stable
 lanthanide-organic frameworks as luminescent probes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3453
_journal_page_last               3458
_journal_paper_doi               10.1039/c8dt05108a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C8 H11 Eu O11 S'
_chemical_formula_sum            'C8 H11 Eu O11 S'
_chemical_formula_weight         467.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-12-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.14380(14)
_cell_length_b                   16.4808(3)
_cell_length_c                   10.3419(2)
_cell_measurement_reflns_used    5437
_cell_measurement_temperature    119.9(2)
_cell_measurement_theta_max      28.8830
_cell_measurement_theta_min      3.7810
_cell_volume                     1217.61(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     -3.00  83.00   1.00   12.50    --   18.47  57.00  90.00   86
  2  \w    -11.00  43.00   1.00   12.50    --   18.47  77.00-180.00   54
  3  \w     15.00  60.00   1.00   12.50    --   18.47 -99.00 -30.00   45
  4  \w    -47.00  31.00   1.00   12.50    --   18.47 -57.00-150.00   78
  5  \w    -55.00  46.00   1.00   12.50    --   18.47 -19.00 -90.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0536878000
_diffrn_orient_matrix_UB_12      -0.0150170000
_diffrn_orient_matrix_UB_13      0.0526354000
_diffrn_orient_matrix_UB_21      0.0753014000
_diffrn_orient_matrix_UB_22      0.0254371000
_diffrn_orient_matrix_UB_23      -0.0181652000
_diffrn_orient_matrix_UB_31      -0.0358513000
_diffrn_orient_matrix_UB_32      0.0312636000
_diffrn_orient_matrix_UB_33      0.0402370000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7098
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        24.990
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         3.108
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.549
_exptl_crystal_description       stick
_exptl_crystal_F_000             904
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2031
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0604P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0773
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    0.887
_reflns_Friedel_fraction_max     0.887
_reflns_number_gt                1982
_reflns_number_total             2031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05108a1.cif
_cod_data_source_block           p181221b2
_cod_depositor_comments
'Adding full bibliography for 7048919--7048920.cif.'
_cod_original_cell_volume        1217.62(4)
_cod_database_code               7048920
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Eu C O S'
_chemical_oxdiff_usercomment     CXJ-2
_reflns_odcompleteness_completeness 99.66
_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,H) groups
2. Restrained distances
 H7A-H12A_$1
 2.1 with sigma of 0.01
3.a Rotating group:
 O6(H6A,H6B), O7(H7A,H7B), O12(H12A,H12B), O22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C0AA(H0AA)
;
_shelx_res_checksum              21714
_shelx_hkl_checksum              27842
_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 2.296
_oxdiff_exptl_absorpt_empirical_full_min 0.678