An exceptionally stable luminescent cadmium(ii) metal‒organic framework as a dual-functional chemosensor for detecting Cr(vi) anions and nitro-containing antibiotics in aqueous media
Fan, Liming; Zhao, Dongsheng; Li, Bei; Chen, Xi; Wang, Feng; Deng, Yuxin; Niu, Yulan; Zhang, Xiutang; CrystEngComm 23 (2021) 1218–1225; doi:10.1039/D0CE01721C

data_7241945
_publ_section_title
;
 An exceptionally stable luminescent cadmium(ii) metal--organic framework
 as a dual-functional chemosensor for detecting Cr(vi) anions and
 nitro-containing antibiotics in aqueous media
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1218
_journal_page_last               1225
_journal_paper_doi               10.1039/D0CE01721C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C160 H117.4 Cd10 N25 O49.2'
_chemical_formula_sum            'C160 H117.4 Cd10 N25 O49.2'
_chemical_formula_weight         4301.38
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2020-10-21 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                103.0503(3)
_cell_angle_beta                 91.7765(3)
_cell_angle_gamma                93.9686(3)
_cell_formula_units_Z            2
_cell_length_a                   13.98878(6)
_cell_length_b                   23.20468(8)
_cell_length_c                   26.86614(9)
_cell_measurement_reflns_used    142714
_cell_measurement_temperature    297
_cell_measurement_theta_max      75.8230
_cell_measurement_theta_min      2.8360
_cell_volume                     8465.51(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      297
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_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     21.00 118.00   0.50    0.93    --   43.30  37.00   0.00  194
  2  \w    108.00 141.00   0.50    3.72    --  109.88 106.00  17.00   66
  3  \w    136.00 177.00   0.50    3.72    --  109.88  77.00  30.00   82
  4  \w     82.00 176.00   0.50    3.72    --  109.88  77.00 120.00  188
  5  \w     93.00 178.00   0.50    3.72    --  109.88  45.00  90.00  170
  6  \w     88.00 176.00   0.50    3.72    --  109.88  45.00   0.00  176
  7  \w     91.00 173.00   0.50    3.72    --  109.88  77.00-180.00  164
  8  \w     87.00 174.00   0.50    3.72    --  109.88  77.00 -90.00  174
  9  \w     81.00 164.00   0.50    3.72    --  109.88  77.00-120.00  166
 10  \w     89.00 177.00   0.50    3.72    --  109.88  45.00 -30.00  176
 11  \w     86.00 130.00   0.50    3.72    --  109.88  77.00  30.00   88
 12  \w     81.00 178.00   0.50    3.72    --  109.88  77.00 150.00  194
 13  \w     62.00  87.00   0.50    0.93    --   43.30-106.00 -82.00   50
 14  \w     38.00  96.00   0.50    0.93    --   43.30-125.00-180.00  116
 15  \w     39.00 112.00   0.50    3.72    --  109.88-106.00 -82.00  146
 16  \w     89.00 120.00   0.50    3.72    --  109.88-125.00-120.00   62
 17  \w     65.00 108.00   0.50    3.72    --  109.88 -94.00  30.00   86
 18  \w     39.00 101.00   0.50    3.72    --  109.88 -94.00 120.00  124
 19  \w     37.00  91.00   0.50    3.72    --  109.88 -94.00  60.00  108
 20  \w     36.00  77.00   0.50    3.72    --  109.88 -94.00   0.00   82
 21  \w     36.00 102.00   0.50    3.72    --  109.88 -94.00 -60.00  132
 22  \w     37.00  73.00   0.50    3.72    --  109.88-125.00-120.00   72
 23  \w     42.00 103.00   0.50    3.72    --  109.88 -94.00-150.00  122
 24  \w     17.00  43.00   0.50    0.93    --   43.30-106.00 -82.00   52
 25  \w    -24.00  66.00   0.50    0.93    --   43.30 -57.00-120.00  180
 26  \w     22.00  79.00   0.50    0.93    --   43.30  37.00-150.00  114
 27  \w     39.00 117.00   0.50    3.72    --  109.88 -61.00  90.00  156
 28  \w     21.00  74.00   0.50    0.93    --   43.30  37.00 120.00  106
 29  \w    -66.00 -22.00   0.50    0.93    --  -43.30 -77.00 150.00   88
 30  \w    -68.00 -15.00   0.50    0.93    --  -43.30 -77.00  90.00  106
 31  \w    -78.00 -15.00   0.50    0.93    --  -43.30 -77.00 -30.00  126
 32  \w    -79.00 -14.00   0.50    0.93    --  -43.30 -77.00 -90.00  130
 33  \w    -47.00 -14.00   0.50    0.93    --  -43.30 -77.00-180.00   66
 34  \w    -75.00 -49.00   0.50    0.93    --  -43.30 -77.00-180.00   52
 35  \w   -106.00 -17.00   0.50    0.93    --  -43.30 -77.00-120.00  178
 36  \w    -85.00 -59.00   0.50    3.72    --  -90.25 -81.00  20.78   52
 37  \w    -87.00 -61.00   0.50    3.72    --  -90.25 -77.00  -6.53   52
 38  \w    -85.00 -59.00   0.50    3.72    --  -90.25 -83.00  38.61   52
 39  \w    -87.00 -61.00   0.50    3.72    --  -90.25 -80.00  91.55   52
 40  \w    -89.00 -59.00   0.50    3.72    --  -90.25 -81.00  77.45   60
 41  \w    -85.00 -60.00   0.50    3.72    --  -90.25 -79.00 108.91   50
 42  \w    -86.00 -61.00   0.50    3.72    --  -90.25 -77.00 120.00   50
 43  \w    -87.00 -59.00   0.50    3.72    --  -90.25 -82.00 152.80   56
 44  \w    -84.00 -59.00   0.50    3.72    --  -90.25 -83.00 173.86   50
 45  \w    -95.00 -60.00   0.50    3.72    --  -90.25 -79.00 133.28   70
 46  \w    -89.00 -59.00   0.50    3.72    --  -90.25 -83.00  65.74   60
 47  \w    -89.00 -59.00   0.50    3.72    --  -90.25 -81.00  14.13   60
 48  \w    -89.00 -63.00   0.50    3.72    --  -90.25 -73.00 -21.11   52
 49  \w    -86.00 -61.00   0.50    3.72    --  -90.25 -77.00 -60.00   50
 50  \w    -84.00 -59.00   0.50    3.72    --  -90.25 -83.00 -66.80   50
 51  \w    -95.00 -59.00   0.50    3.72    --  -90.25 -81.00 -39.63   72
 52  \w    -95.00 -63.00   0.50    3.72    --  -90.25 -72.00  33.53   64
 53  \w   -116.00 -80.00   0.50    0.93    --  -43.30 -77.00  90.00   72
 54  \w   -109.00 -14.00   0.50    0.93    --  -43.30 -77.00  30.00  190
 55  \w    -84.00 -59.00   0.50    3.72    --  -90.25 -83.00-132.86   50
 56  \w    -87.00 -61.00   0.50    3.72    --  -90.25 -77.00-166.34   52
 57  \w    -89.00 -61.00   0.50    3.72    --  -90.25 -77.00-150.00   56
 58  \w   -104.00 -61.00   0.50    3.72    --  -90.25 -77.00-131.77   86
 59  \w    -98.00 -62.00   0.50    3.72    --  -90.25 -74.00 -87.81   72
 60  \w   -114.00 -83.00   0.50    0.93    --  -43.30 -77.00 -90.00   62
 61  \w   -125.00 -91.00   0.50    3.72    --  -90.25-106.00 -82.00   68
 62  \w   -107.00 -59.00   0.50    3.72    --  -90.25 -81.00 -93.21   96
 63  \w   -108.00 -61.00   0.50    3.72    --  -90.25 -77.00 -30.00   94
 64  \w   -111.00 -60.00   0.50    3.72    --  -90.25 -80.00  97.91  102
 65  \w   -105.00 -80.00   0.50    0.93    --  -43.30 -77.00 150.00   50
 66  \w   -142.00-103.00   0.50    3.72    --  -90.25 -82.00 152.80   78
 67  \w   -139.00-114.00   0.50    3.72    --  -90.25 -79.00 108.91   50
 68  \w   -154.00-128.00   0.50    3.72    --  -90.25 -81.00  20.78   52
 69  \w   -152.00-126.00   0.50    3.72    --  -90.25 -81.00 -39.63   52
 70  \w   -155.00-130.00   0.50    3.72    --  -90.25 -74.00 -87.81   50
 71  \w   -141.00 -59.00   0.50    3.72    --  -90.25 -83.00-110.95  164
 72  \w   -110.00 -59.00   0.50    3.72    --  -90.25 -82.00-169.64  102
 73  \w   -147.00-121.00   0.50    3.72    --  -90.25 -77.00-166.34   52
 74  \w   -151.00 -60.00   0.50    3.72    --  -90.25 -80.00-105.88  182
 75  \w   -153.00-128.00   0.50    3.72    --  -90.25 -82.00-169.64   50
 76  \w   -153.00-103.00   0.50    3.72    --  -90.25 -83.00-132.86  100
 77  \w   -164.00-101.00   0.50    3.72    --  -90.25 -83.00 -66.80  126
 78  \w   -156.00-130.00   0.50    3.72    --  -90.25 -77.00  -6.53   52
 79  \w   -159.00-124.00   0.50    3.72    --  -90.25 -77.00 -60.00   70
 80  \w   -161.00-124.00   0.50    3.72    --  -90.25 -81.00  14.13   74
 81  \w   -162.00-137.00   0.50    3.72    --  -90.25 -83.00  65.74   50
 82  \w   -158.00 -98.00   0.50    3.72    --  -90.25 -81.00  77.45  120
 83  \w   -163.00 -95.00   0.50    3.72    --  -90.25 -83.00 173.86  136
 84  \w   -163.00-121.00   0.50    3.72    --  -90.25 -79.00 133.28   84
 85  \w   -159.00-128.00   0.50    3.72    --  -90.25 -77.00 -30.00   62
 86  \w    -86.00   4.00   0.50    0.93    --  -43.30 106.00  17.00  180
 87  \w    -75.00 -50.00   0.50    3.72    --  -90.25 106.00  17.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0381475000
_diffrn_orient_matrix_UB_12      -0.0193825000
_diffrn_orient_matrix_UB_13      0.0473600000
_diffrn_orient_matrix_UB_21      -0.0913597000
_diffrn_orient_matrix_UB_22      -0.0297795000
_diffrn_orient_matrix_UB_23      -0.0314918000
_diffrn_orient_matrix_UB_31      0.0491216000
_diffrn_orient_matrix_UB_32      -0.0584002000
_diffrn_orient_matrix_UB_33      -0.0154296000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            221511
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.151
_diffrn_reflns_theta_min         2.277
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       block
_exptl_crystal_F_000             4252
_refine_diff_density_max         2.750
_refine_diff_density_min         -1.937
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2256
_refine_ls_number_reflns         34334
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0616P)^2^+34.7376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32588
_reflns_number_total             34334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01721c2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7241945.cif.'
_cod_original_formula_sum        'C160 H117.40 Cd10 N25 O49.20'
_cod_database_code               7241945
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(CdA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Cd12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O49) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C157) \\sim Ueq, Uanis(C160) \\sim Ueq, Uanis(C158) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 Cd7, O34, N25, C148, C154, C156, C159
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cd12, O49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N24, C87, C101, C136, C157, C158, C160
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Cd11)=1-FVAR(1)
 Sof(Cd9)=FVAR(1)
 Sof(Cd8A)=1-FVAR(2)
 Sof(Cd8)=FVAR(2)
 Fixed Sof: Cd(0.55) Cd12(0.25) CdA(0.2) O47(0.25) H47A(0.25) H47B(0.25)
 O52(0.5) H52A(0.5) H52B(0.5) O53(0.45) H53A(0.45) H53B(0.45)
5.a Riding coordinates:
 O32(H32A,H32B), O36(H36A,H36B), O41(H41A,H41B), O42(H42A,H42B), O44(H44A,
 H44B), O46(H46A,H46B), O47(H47A,H47B), O51(H51A,H51B), O52(H52A,H52B),
 O53(H53A,H53B)
5.b Aromatic/amide H refined with riding coordinates:
 N6(H6), N7(H7), N11(H11), N12(H12), N13(H13A), N14(H14A), N16(H16), N21(H21),
 C1(H1), C2(H2), C3(H3), C5(H5), C10(H10), C13(H13), C14(H14), C17(H17),
 C19(H19), C23(H23), C25(H25), C26(H26), C28(H28), C33(H33), C36(H36), C37(H37),
  C40(H40), C41(H41), C49(H49), C50(H50), C53(H53), C56(H56), C61(H61),
 C62(H62), C66(H66), C67(H67), C69(H69), C73(H73), C74(H74), C77(H77), C83(H83),
  C84(H84), C90(H90), C91(H91), C92(H92), C93(H93), C96(H96), C104(H104),
 C105(H105), C106(H106), C107(H107), C110(H110), C111(H111), C113(H113),
 C114(H114), C116(H116), C117(H117), C118(H118), C119(H119), C120(H120),
 C121(H121), C123(H123), C124(H124), C125(H125), C126(H126), C127(H127),
 C128(H128), C129(H129), C130(H130), C131(H131), C132(H132), C133(H133),
 C134(H134), C136(H136), C137(H137), C138(H138), C139(H139), C140(H140),
 C141(H141), C142(H142), C143(H143), C144(H144), C145(H145), C146(H146),
 C147(H147), C149(H149), C150(H150), C151(H151), C152(H152), C153(H153),
 C155(H155), C157(H157), C158(H158), C160(H160)
5.c Idealised Me refined as rotating group:
 C154(H15A,H15B,H15C), C156(H15D,H15E,H15F), C159(H15G,H15H,H15I)
;
_shelx_res_checksum              52521
_shelx_fab_checksum              47637
_platon_squeeze_void_probe_radius 1.20
_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 1.947
_oxdiff_exptl_absorpt_empirical_full_min 0.582