3D water-stable europium metal organic frameworks as a multi-responsive luminescent sensor for high-efficiency detection of Cr2O72−, MnO4−, Cr3+ ions and SDBS in aqueous solution
Yang, Shuai-Liang; Yuan, Yue-Ying; Sun, Pei-Pei; Lin, Tian; Zhang, Chen-Xi; Wang, Qing-Lun; New Journal of Chemistry 42 (2018) 20137–; doi:10.1039/C8NJ04956D

data_7057932
_publ_section_title
;
 3D water-stable europium metal organic frameworks as a multi-responsive
 luminescent sensor for high-efficiency detection of Cr2O72&#x2212;,
 MnO4&#x2212;, Cr3+ ions and SDBS in aqueous solution
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20137
_journal_paper_doi               10.1039/C8NJ04956D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C76 H52 Eu3 N7 O17, 2(H2 O), 3(C3 H7 N O)'
_chemical_formula_sum            'C85 H77 Eu3 N10 O22'
_chemical_formula_weight         2046.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc1pgvgg
_audit_creation_date             2017-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2017-07-20 deposited with the CCDC.
2018-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.663(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5999(5)
_cell_length_b                   17.7683(6)
_cell_length_c                   31.8703(13)
_cell_measurement_reflns_used    14469
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.8520
_cell_measurement_theta_min      3.0730
_cell_volume                     8267.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_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      5.00  44.00   1.00    5.00    --   18.94  57.00  60.00   39
  2  \w    -11.00  15.00   1.00    5.00    --   18.94  77.00 150.00   26
  3  \w    -14.00  12.00   1.00    5.00    --  -19.25 -87.00 131.00   26
  4  \w    -87.00   1.00   1.00    5.00    --  -19.25 -57.00  60.00   88
  5  \w    -38.00  43.00   1.00    5.00    --  -19.25  57.00-180.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0202762000
_diffrn_orient_matrix_UB_12      0.0081904000
_diffrn_orient_matrix_UB_13      0.0196115000
_diffrn_orient_matrix_UB_21      -0.0059603000
_diffrn_orient_matrix_UB_22      -0.0390244000
_diffrn_orient_matrix_UB_23      0.0037273000
_diffrn_orient_matrix_UB_31      0.0437117000
_diffrn_orient_matrix_UB_32      -0.0015302000
_diffrn_orient_matrix_UB_33      0.0098968000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            35964
_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         2.989
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       block
_exptl_crystal_F_000             4088
_refine_diff_density_max         1.431
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1100
_refine_ls_number_reflns         14569
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+15.3701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12140
_reflns_number_total             14569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04956d2.cif
_cod_data_source_block           p170416
_cod_depositor_comments          'Adding full bibliography for 7057932.cif.'
_cod_database_code               7057932
_chemical_oxdiff_formula         'C N O Eu'
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H13-O13
 0.85 with sigma of 0.02
 O14-H14
 0.85 with sigma of 0.02
 H21B-H81A
 2.15 with sigma of 0.02
 C76B-N7 \\sim N7-C76A
 with sigma of 0.02
 O19-C81 \\sim O18_$1-C79_$1
 with sigma of 0.02
 N9-C80 \\sim C77_$1-N8_$1
 with sigma of 0.02
 N8-O18 \\sim O19_$1-N9_$1
 with sigma of 0.02
 O20A-C83 \\sim C83-O20B
 with sigma of 0.02
 C84-N10 \\sim N10-C85
 with sigma of 0.02
3. Restrained planarity
 N9, O19, C80, C82, C81
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N9 \\sim O19 \\sim C80 \\sim C82 \\sim C81: within 3.8A with sigma of 0.005 and
sigma for terminal atoms of 0.005
Uanis(C76A) \\sim Ueq, Uanis(C76B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(C81) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(O19) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.005
Uanis(N8) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(N10)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C83) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C77)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C84) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C76B) = Uanis(C76A)
Uanis(O20A) = Uanis(O20B)
5. Others
 Sof(C76B)=Sof(H76A)=Sof(H76B)=Sof(H76C)=1-FVAR(1)
 Sof(C76A)=Sof(H76D)=Sof(H76E)=Sof(H76F)=FVAR(1)
 Sof(O20B)=1-FVAR(2)
 Sof(O20A)=FVAR(2)
6.a Riding coordinates:
 O22(H22A,H22B), C78(H78A,H78B,H78C), C5(H5), C74(H74), O21(H21A,H21B),
 C83(H83), C85(H85A,H85B,H85C), C75(H75A,H75B,H75C), C79(H79A,H79B,H79C),
 C76B(H76A,H76B,H76C), C80(H80), C82(H82A,H82B,H82C), C77(H77), C81(H81A,H81B,
 H81C), C76A(H76D,H76E,H76F), C84(H84A,H84B,H84C)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C54(H54), C43(H43), C44(H44), C71(H71), C46(H46), C30(H30), C52(H52),
 C21(H21), C51(H51), C15(H15), C4(H4), C68(H68), C37(H37), C40(H40), C29(H29),
 C67(H67), C27(H27), C28(H28), C16(H16), C19(H19), C36(H36), C9(H9), C12(H12),
 C64(H64), C22(H22), C13(H13A), C55(H55), C45(H45), C72(H72), C38(H38), C6(H6),
 C62(H62), C20(H20), C57(H57), C61(H61), C33(H33), C60(H60), C39(H39), C63(H63),
  C14(H14A)
;
_shelx_res_checksum              34300
_shelx_hkl_checksum              40117
_shelx_shelxl_version_number     2014/7
_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 1.728
_oxdiff_exptl_absorpt_empirical_full_min 0.606