Stable Ln-MOFs as multi-responsive photoluminescence sensors for sensitively sensing Fe3+, Cr2O72-, and nitrofuran
Duan, Lijuan; Zhang, Chengcheng; Cen, Peipei; Jin, Xiaoyong; Liang, Chen; Yang, Jinhui; Liu, Xiangyu; CrystEngComm  (2020) –; doi:10.1039/C9CE01995B

data_7239766
_publ_section_title
;
 Stable Ln-MOFs as multi-responsive photoluminescence sensors for
 sensitively sensing Fe3+, Cr2O72-, and nitrofuran
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01995B
_journal_year                    2020
_chemical_formula_moiety         'C86 H56 Eu4 N6 O32, C5 H4 N'
_chemical_formula_sum            'C91 H60 Eu4 N7 O32'
_chemical_formula_weight         2371.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-05-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2019-11-21 deposited with the CCDC.	2020-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.864(4)
_cell_angle_beta                 106.952(11)
_cell_angle_gamma                93.424(8)
_cell_formula_units_Z            1
_cell_length_a                   11.5375(16)
_cell_length_b                   14.0705(6)
_cell_length_c                   14.9602(10)
_cell_measurement_reflns_used    3743
_cell_measurement_temperature    292.5(5)
_cell_measurement_theta_max      72.5740
_cell_measurement_theta_min      4.2940
_cell_volume                     2317.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.5(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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    -67.00  32.00   1.00    3.00    --  -41.14  57.00-120.00   99
  2  \w   -128.00 -34.00   1.00    3.00    --  -41.14 178.00-120.00   94
  3  \w     13.00 113.00   1.00    3.00    --   41.14  57.00 120.00  100
  4  \w     97.00 178.00   1.00    6.00    --  106.40  30.00  60.00   81
  5  \w     36.00 117.00   1.00    6.00    --  106.40-125.00 -60.00   81
  6  \w    151.00 178.00   1.00    6.00    --  106.40  61.00-150.00   27
  7  \w     79.00 124.00   1.00    6.00    --  106.40  61.00-150.00   45
  8  \w     53.00 116.00   1.00    6.00    --  106.40-125.00  90.00   63
  9  \w     94.00 178.00   1.00    6.00    --  106.40 125.00  90.00   84
 10  \w     76.00 169.00   1.00    6.00    --  106.40  77.00 -90.00   93
 11  \w     83.00 178.00   1.00    6.00    --  106.40  77.00 150.00   95
 12  \w     35.00 134.00   1.00    6.00    --  106.40 -77.00  90.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0145459000
_diffrn_orient_matrix_UB_12      0.0925201000
_diffrn_orient_matrix_UB_13      -0.0505890000
_diffrn_orient_matrix_UB_21      -0.1091579000
_diffrn_orient_matrix_UB_22      -0.0347989000
_diffrn_orient_matrix_UB_23      -0.0833681000
_diffrn_orient_matrix_UB_31      -0.0862949000
_diffrn_orient_matrix_UB_32      0.0476834000
_diffrn_orient_matrix_UB_33      0.0457556000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.1024
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12730
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        65.999
_diffrn_reflns_theta_max         65.999
_diffrn_reflns_theta_min         4.015
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    19.812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       block
_exptl_crystal_F_000             1163
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.163
_refine_diff_density_min         -3.499
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         7980
_refine_ls_number_restraints     402
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0908
_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^)+(0.1732P)^2^+6.6493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2420
_refine_ls_wR_factor_ref         0.2840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5655
_reflns_number_total             7980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01995b10.cif
_cod_data_source_block           an-2
_cod_database_code               7239766
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.144
_shelx_estimated_absorpt_t_min   0.125
_reflns_odcompleteness_completeness 98.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 O(H,H) groups
2. Uiso/Uaniso restraints and constraints
N2 \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim N1 \\sim C22 \\sim
C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C12) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(N2)
\\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C0AA) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C11A)
\\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C38) \\sim Ueq,
Uanis(C37) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C6A)
\\sim Ueq, Uanis(C10A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(N6) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: N4(0.5) C0AA(0.5) C1A(0.5) C2A(0.5) H2A(0.5) C3A(0.5) H3AA(0.5)
 N2(0.5) C4A(0.5) H4A(0.5) C5A(0.5) H5A(0.5) C9A(0.5) H9A(0.5) C10A(0.5)
 H10A(0.5) C37(0.5) H37(0.5) C38(0.5) H38(0.5) N5(0.5) C6A(0.5) C7A(0.5)
 H7A(0.5) C8A(0.5) H8A(0.5) C11A(0.5) H11A(0.5) C12A(0.5) H12A(0.5) C26(0.5)
 H26(0.5) C22(0.5) C23(0.5) H23(0.5) C24(0.5) H24(0.5) N1(0.5) C25(0.5)
 H25(0.5) C43(0.5) C46(0.5) H46(0.5) C47(0.5) H47(0.5) N6(0.5) C45(0.5)
 H45(0.5) C44(0.5) H44(0.5)
4.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
4.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3A), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C19(H19), C20(H20), C29(H29), C30(H30), C32(H32), C41(H41), C2A(H2A),
  C3A(H3AA), C4A(H4A), C5A(H5A), C9A(H9A), C10A(H10A), C37(H37), C38(H38),
 C42(H42), C7A(H7A), C8A(H8A), C11A(H11A), C12A(H12A), C26(H26), C23(H23),
 C24(H24), C25(H25), C46(H46), C47(H47), C45(H45), C44(H44)
4.c Fitted hexagon refined as free rotating group:
 C1A(C2A,C3A,N2,C4A,C5A), C26(C22,C23,C24,N1,C25), C43(C46,C47,N6,C45,C44)
;
_shelx_res_checksum              81160
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.358
_oxdiff_exptl_absorpt_empirical_full_min 0.498