Unique (3,4,10)-Connected Lanthanide-Organic Framework as a Recyclable Chemical Sensor for Detecting Al(3.).
Xu, Hang; Fang, Ming; Cao, Chun-Shuai; Qiao, Wan-Zhen; Zhao, Bin; Inorganic chemistry 55 (2016) 4790–4794; doi:10.1021/acs.inorgchem.6b00190

data_4347462
_publ_section_title
;
 Unique (3,4,10)-Connected Lanthanide-Organic Framework as a Recyclable
 Chemical Sensor for Detecting Al(3.).
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4790
_journal_page_last               4794
_journal_paper_doi               10.1021/acs.inorgchem.6b00190
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '0.25(C656 H420 Eu20 O176), 0.5(O2)'
_chemical_formula_sum            'C164 H105 Eu5 O45'
_chemical_formula_weight         3555.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-03-08
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.0875(9)
_cell_length_b                   27.8262(8)
_cell_length_c                   30.3154(13)
_cell_measurement_reflns_used    5765
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      21.6410
_cell_measurement_theta_min      3.0120
_cell_volume                     20319.3(13)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1147
_diffrn_reflns_av_unetI/netI     0.1471
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61930
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.85
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.583
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7056
_platon_squeeze_details
;
;
_refine_diff_density_max         1.877
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1016
_refine_ls_number_reflns         17884
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.0945
_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^)+(0.1184P)^2^+5.3037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2173
_refine_ls_wR_factor_ref         0.2751
_reflns_number_gt                9121
_reflns_number_total             17884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00190_si_002.cif
_cod_data_source_block           Eu
_cod_database_code               4347462
_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, All O(H,H) groups
2. Restrained distances
 C3A-C8A
 1.36 with sigma of 0.02
 C3A-C78
 1.36 with sigma of 0.02
 C77-C78
 1.36 with sigma of 0.02
 C76-C77
 1.36 with sigma of 0.02
 C76-C73
 1.36 with sigma of 0.02
 C78-C75
 1.36 with sigma of 0.02
 C78-C9B
 1.36 with sigma of 0.02
 C73-C74
 1.36 with sigma of 0.02
 C73-C13B
 1.36 with sigma of 0.02
 C13B-C9B
 1.36 with sigma of 0.02
 C75-C74
 1.36 with sigma of 0.02
 C8A-C76
 2.41 with sigma of 0.02
 C74-C13B
 2.41 with sigma of 0.02
 C3A-C77
 2.41 with sigma of 0.02
 C75-C9B
 2.41 with sigma of 0.02
 C73-C3A
 2.41 with sigma of 0.02
 C77-C73
 2.41 with sigma of 0.02
 C74-C78
 2.41 with sigma of 0.02
 C78-C76
 2.41 with sigma of 0.02
 C27B-C24
 0.001 with sigma of 1.5
 O6A-Eu2 \\sim Eu2-O6B
 with sigma of 0.02
 O5A-Eu1 \\sim Eu1-O5B
 with sigma of 0.02
 O5A-C27A \\sim C27A-O6A
 with sigma of 0.02
 O1A-Eu1 \\sim Eu1-O1B
 with sigma of 0.02
 O1B-C1 \\sim C1-O1A
 with sigma of 0.02
 O12B-Eu1 \\sim Eu1-O12A
 with sigma of 0.02
 O12B-C80 \\sim C80-O12A
 with sigma of 0.02
 O6B-C27B \\sim C27B-O5B
 with sigma of 0.02
 C27B-O5B \\sim O5A-C27A
 with sigma of 0.02
 C27A-O6A \\sim O6B-C27B
 with sigma of 0.02
 C27A-C24_$1 \\sim C24_$1-C27B
 with sigma of 0.02
3. Rigid bond restraints
 C73, C76
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C73, C13B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C27B) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(O6B)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O5A) \\sim Ueq, Uanis(O5B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(O4AA) = Uanis(O6BA)
Uanis(O1A) = Uanis(O1B)
Uanis(O6A) = Uanis(O6B)
Uanis(O5A) = Uanis(O5B)
Uanis(O12A) = Uanis(O12B)
Uanis(C74) = Uanis(C8A)
Uanis(C75) = Uanis(C3A)
Uanis(C13B) = Uanis(C76)
Uanis(C9B) = Uanis(C77)
Uanis(C27A) = Uanis(C27B)
5. Others
 Sof(C75)=Sof(H75)=Sof(C74)=Sof(H74)=Sof(C9B)=Sof(H9B)=Sof(C13B)=Sof(H13B)=1-
 FVAR(1)
 Sof(C8A)=Sof(H8A)=Sof(C3A)=Sof(H3A)=Sof(C77)=Sof(H77)=Sof(C76)=Sof(H76)=FVAR(1)
 Sof(O5B)=Sof(O6B)=Sof(C27B)=1-FVAR(2)
 Sof(O6A)=Sof(C27A)=Sof(O5A)=FVAR(2)
 Sof(O1B)=1-FVAR(3)
 Sof(O1A)=FVAR(3)
 Sof(O12B)=1-FVAR(4)
 Sof(O12A)=FVAR(4)
 Fixed Sof: H24A(0.5) H24B(0.5) H23A(0.5) H23B(0.5) H22A(0.5) H22B(0.5)
 H81A(0.5) H81B(0.5) H81C(0.5) H20A(0.5) H20B(0.5) H21A(0.5) H21B(0.5)
 H25A(0.5) H25B(0.5) O4AA(0.25) O6BA(0.25)
6.a Riding coordinates:
 O24(H24A,H24B), O23(H23A,H23B), O22(H22A,H22B), O20(H20A,H20B), O21(H21A,
 H21B), O25(H25A,H25B)
6.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C45(H45), C0AA(H0AA), C20(H20), C119(H119), C17(H17), C31(H31),
 C12(H12), C6(H6), C5(H5), C47(H47), C43(H43), C16(H16), C52(H52), C13(H13),
 C18(H18), C66(H66), C62(H62), C9(H9), C57(H57), C71(H71), C4(H4), C36(H36),
 C32(H32), C59(H59), C50(H50), C58(H58), C3(H3), C39(H39), C26(H26), C30(H30),
 C40(H40), C56(H56), C33(H33), C22(H22), C25(H25), C70(H70), C23(H23), C65(H65),
  C69(H69), C44(H44), C75(H75), C74(H74), C9B(H9B), C13B(H13B), C8A(H8A),
 C3A(H3A), C77(H77), C76(H76)
6.c Idealised Me refined as rotating group:
 C81(H81A,H81B,H81C)
;
_olex2_submission_special_instructions 'No special instructions were received'