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_7048919
_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 -2ac -2n'
_space_group_name_H-M_alt        'P n 21 a'
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-12-20
_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                   7.1753(14)
_cell_length_b                   10.353(2)
_cell_length_c                   16.497(3)
_cell_measurement_reflns_used    3551
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8944
_cell_measurement_theta_min      1.9670
_cell_volume                     1225.5(4)
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9806
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.322
_exptl_absorpt_coefficient_mu    5.349
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.532
_exptl_crystal_description       stick
_exptl_crystal_F_000             904
_refine_diff_density_max         1.949
_refine_diff_density_min         -2.004
_refine_diff_density_rms         0.455
_refine_ls_abs_structure_details
;
 Flack x determined using 879 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2146
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.266
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0598P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                2052
_reflns_number_total             2146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05108a1.cif
_cod_data_source_block           001
_cod_depositor_comments
'Adding full bibliography for 7048919--7048920.cif.'
_cod_database_code               7048919
_shelx_shelxl_version_number     2016/6
_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
 HA-O
 0.85 with sigma of 0.02
 O-HB
 0.85 with sigma of 0.02
 HA-HB
 1.25 with sigma of 0.02
 H4AA_$1-H0AB_$1
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O6: within 3.8A with sigma of 0.005 and sigma for terminal atoms of 0.005
O4: within 3.8A with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C0AA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O0AA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C1AA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
4.a Riding coordinates:
 O(HA,HB), O4(H4A,H4B)
4.b Rotating group:
 O0AA(H0AA,H0AB), O4AA(H4AA,H4AB)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C1A(H1A), C4(H4)
4.d Fitted hexagon refined as free rotating group:
 C2(C1AA,C1A,C1,C4,C3)
;
_shelx_res_checksum              26059
_shelx_hkl_checksum              94551
_olex2_submission_special_instructions 'No special instructions were received'