A heterometallic sodium‒europium-cluster-based metal‒organic framework as a versatile and water-stable chemosensor for antibiotics and explosives
Han, Min-Le; Wen, Guo-Xuan; Dong, Wen-Wen; Zhou, Zhi-Hang; Wu, Ya-Pan; Zhao, Jun; Li, Dong-Sheng; Ma, Lu-Fang; Bu, Xianhui; Journal of Materials Chemistry C 5 (2017) 8469–; doi:10.1039/C7TC02885G

data_7236869
_publ_section_title
;
 A heterometallic sodium--europium-cluster-based metal--organic framework
 as a versatile and water-stable chemosensor for antibiotics and
 explosives
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8469
_journal_paper_doi               10.1039/C7TC02885G
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         '0.25(C264 H288 Eu8 N72 Na4 O72), 1(O)'
_chemical_formula_sum            'C66 H72 Eu2 N18 Na O19'
_chemical_formula_weight         1748.32
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-28
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.02.06 svn.r3384 for OlexSys, GUI svn.r5312)
;
_audit_update_record
;
2017-06-01 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4641(2)
_cell_length_b                   19.4641(2)
_cell_length_c                   19.4641(2)
_cell_measurement_reflns_used    20126
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      27.7240
_cell_measurement_theta_min      3.8980
_cell_volume                     7374.00(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_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    -45.00   3.00   1.00   14.19    --  -12.53 -57.00  30.00   48
  2  \w      1.00  69.00   1.00   14.19    --   13.47  38.00 -90.00   68
  3  \w     50.00  77.00   1.00   14.19    --   13.47  57.00 -90.00   27
  4  \w    -34.00  53.00   1.00   14.19    --  -12.53  77.00 120.00   87
  5  \w    -19.00  23.00   1.00   14.19    --  -12.53 -99.00-120.00   42
  6  \w    -80.00  -3.00   1.00   14.19    --  -12.53 -77.00   0.00   77
  7  \w    -74.00 -35.00   1.00   14.19    --  -12.53-178.00 150.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0275236000
_diffrn_orient_matrix_UB_12      0.0179427000
_diffrn_orient_matrix_UB_13      -0.0158200000
_diffrn_orient_matrix_UB_21      0.0212072000
_diffrn_orient_matrix_UB_22      -0.0072059000
_diffrn_orient_matrix_UB_23      0.0287350000
_diffrn_orient_matrix_UB_31      0.0110119000
_diffrn_orient_matrix_UB_32      -0.0308871000
_diffrn_orient_matrix_UB_33      -0.0158606000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55923
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.326
_diffrn_reflns_theta_min         3.472
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       block
_exptl_crystal_F_000             3532
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+32.7011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0997
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2157
_reflns_number_total             2499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc02885g2.cif
_cod_data_source_block           20161210-eu-mof
_cod_original_cell_volume        7374.0(2)
_cod_database_code               7236869
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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. Uiso/Uaniso restraints and constraints
C9 \\sim C9A \\sim C11 \\sim C10 \\sim C10A \\sim C11A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C9 \\sim C9A \\sim C11A \\sim C10 \\sim C10A \\sim C11: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C10 \\sim C9 \\sim C9A \\sim C10A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
3. Others
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10d)=Sof(H10e)=Sof(H10f)=Sof(C11A)=Sof(H11d)=
 Sof(H11e)=Sof(H11f)=1-FVAR(1)
 Sof(C11)=Sof(H11a)=Sof(H11b)=Sof(H11c)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10a)=
 Sof(H10b)=Sof(H10c)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), N1(H1), C5(H5), C3(H3), C4(H4), C9(H9), C9A(H9A)
4.b Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C10(H10a,H10b,H10c), C10A(H10d,H10e,H10f), C11A(H11d,
 H11e,H11f)
;
_olex2_date_sample_data_collection 2016-12-10
_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 1.276
_oxdiff_exptl_absorpt_empirical_full_min 0.778