A heterometallic sodium(i)-europium(iii)-organic layer exhibiting dual-responsive luminescent sensing for nitrofuran antibiotics, Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> and MnO<sub>4</sub><sup>-</sup> anions.
Xu, Shan; Shi, Jing-Jing; Ding, Bo; Liu, Zheng-Yu; Wang, Xiu-Guang; Zhao, Xiao-Jun; Yang, En-Cui; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1823–1834; doi:10.1039/c8dt04208j

data_7048518
_publ_section_title
;
 A heterometallic sodium(i)-europium(iii)-organic layer exhibiting
 dual-responsive luminescent sensing for nitrofuran antibiotics,
 Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> and MnO<sub>4</sub><sup>-</sup>
 anions.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1823
_journal_page_last               1834
_journal_paper_doi               10.1039/c8dt04208j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C61 H40 Eu2 N3 Na O16'
_chemical_formula_sum            'C71 H62.5 Eu2 N5.5 Na O18.5'
_chemical_formula_weight         1615.67
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-11-12
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-18 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.742(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.802(2)
_cell_length_b                   16.885(2)
_cell_length_c                   30.444(4)
_cell_measurement_reflns_used    7262
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.35
_cell_volume                     8028.6(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39955
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.776
_exptl_absorpt_coefficient_mu    1.618
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0923 before and 0.0521 after correction. The Ratio of minimum to maximum transmission is 0.7888. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       block
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
 The unit cell contains 40 water molecules 
 which have been treated as a diffuse contribution to the overall 
scattering without secific atom positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         2.064
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         14132
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1288
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9349
_reflns_number_total             14132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04208j2.cif
_cod_data_source_block           170613a
_cod_depositor_comments          'Adding full bibliography for 7048518.cif.'
_cod_original_cell_volume        8028.5(17)
_cod_original_formula_sum        'C71 H62.50 Eu2 N5.50 Na O18.50'
_cod_database_code               7048518
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.759
_shelx_estimated_absorpt_t_min   0.717
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C58-C59 = C60-C61 = C58-C59' = C60-C61'
 1.52 with sigma of 0.01
 H3A-H14
 1.95 with sigma of 0.01
 C8A-C5 = C8-C5 = C13-C12A = C13-C12
 1.49 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N3 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
N3A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C60 \\sim C61' \\sim C61 \\sim O15 \\sim O16: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
C58 \\sim C59 \\sim C59' \\sim O13 \\sim O14: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C49)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(C11A)=Sof(H11A)=Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(N3A)=
 Sof(H3AA)=Sof(C12A)=1-FVAR(1)
 Sof(C12)=Sof(C11)=Sof(H11)=Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=Sof(C8)=Sof(N3)=
 Sof(H3A)=FVAR(1)
 Sof(C59')=Sof(H59D)=Sof(H59E)=Sof(H59F)=1-FVAR(2)
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(2)
 Sof(C61')=Sof(H61D)=Sof(H61E)=Sof(H61F)=1-FVAR(3)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=FVAR(3)
5.a Riding coordinates:
 C59(H59A,H59B,H59C), C59'(H59D,H59E,H59F), C61(H61A,H61B,H61C), C61'(H61D,
 H61E,H61F)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C10(H10), C9(H9), N3(H3A),
 C11A(H11A), C10A(H10A), C9A(H9A), N3A(H3AA), C14(H14), C15(H15), C18(H18),
 C19(H19), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C33(H33), C34(H34), C36(H36), C37(H37), C41(H41), C42(H42), C44(H44),
 C45(H45), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53), C55(H55), C56(H56)
5.c Fitted hexagon refined as free rotating group:
 C12(C11,C10,C9,C8,N3), C11A(C10A,C9A,C8A,N3A,C12A)
;
_shelx_res_checksum              68641
_olex2_submission_special_instructions 'No special instructions were received'