A versatile luminescent metal–organic framework for selective detection of Fe(iii) cations and Cr(vi) anions
Fang, Han; Han, Jia-Peng; Zhang, Bo; Liu, Deng-Bo; Li, Xing-Wang; Li, Jing-Yu; He, Yutong; Yu, Mei-Hui; CrystEngComm 27 (2025) 1139–1145; doi:10.1039/D4CE01107D

data_7250064
_publ_section_title
;
 A versatile luminescent metal--organic framework for selective detection
 of Fe(iii) cations and Cr(vi) anions
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1139
_journal_page_last               1145
_journal_paper_doi               10.1039/D4CE01107D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C43 H24 Cd2 F4 N6 O8'
_chemical_formula_sum            'C43 H24 Cd2 F4 N6 O8'
_chemical_formula_weight         1053.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2025-01-23 deposited with the CCDC.	2025-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.1830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.9074(4)
_cell_length_b                   17.1592(3)
_cell_length_c                   27.3590(4)
_cell_measurement_reflns_used    50395
_cell_measurement_temperature    300.48(10)
_cell_measurement_theta_max      76.1520
_cell_measurement_theta_min      3.0520
_cell_volume                     12558.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.48(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_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     19.00  93.00   0.50    0.10    --   47.86-125.00   0.00  148
  2  \w     23.00  94.00   0.50    0.10    --   47.86-125.00-120.00  142
  3  \w     86.00 112.00   0.50    0.40    --  105.95-125.00 -30.00   52
  4  \w     56.00 112.00   0.50    0.40    --  105.95-125.00   0.00  112
  5  \w     40.00  80.00   0.50    0.40    --  105.95-125.00 -30.00   80
  6  \w     54.00  99.00   0.50    0.40    --  105.95-125.00 -90.00   90
  7  \w     60.00  85.00   0.50    0.40    --  105.95-125.00-120.00   50
  8  \w     79.00 104.00   0.50    0.40    --  105.95 -95.00-180.00   50
  9  \w     39.00 103.00   0.50    0.40    --  105.95-125.00 -60.00  128
 10  \w     56.00  96.00   0.50    0.40    --  105.95 -95.00   0.00   80
 11  \w     36.00  67.00   0.50    0.40    --  105.95-125.00  60.00   62
 12  \w     36.00  88.00   0.50    0.40    --  105.95-125.00 120.00  104
 13  \w    -24.00  65.00   0.50    0.10    --   47.86 -66.00 120.00  178
 14  \w     34.00  59.00   0.50    0.40    --  105.95 -66.00 120.00   50
 15  \w    -26.00  29.00   0.50    0.10    --   47.86 -19.00 -30.00  110
 16  \w     41.00  75.00   0.50    0.40    --  105.95 -61.00 -90.00   68
 17  \w     42.00  68.00   0.50    0.40    --  105.95 -61.00 -30.00   52
 18  \w     93.00 174.00   0.50    0.40    --  105.95  45.00-150.00  162
 19  \w     90.00 178.00   0.50    0.40    --  105.95  61.00-180.00  176
 20  \w     89.00 178.00   0.50    0.40    --  105.95  66.00-104.00  178
 21  \w    136.00 172.00   0.50    0.40    --  105.95 125.00  90.00   72
 22  \w     31.00 108.00   0.50    0.10    --   47.86  66.00-104.00  154
 23  \w    -30.00  11.00   0.50    0.10    --  -47.86  66.00-104.00   82
 24  \w    -22.00   7.00   0.50    0.10    --  -47.86  19.00-150.00   58
 25  \w    -18.00  28.00   0.50    0.10    --  -47.86  19.00-120.00   92
 26  \w      1.00  26.00   0.50    0.10    --  -47.86  19.00  60.00   50
 27  \w    -68.00 -37.00   0.50    0.40    -- -104.50  61.00  60.00   62
 28  \w   -108.00 -57.00   0.50    0.40    -- -104.50 111.00 144.66  102
 29  \w   -123.00 -97.00   0.50    0.40    -- -104.50 140.00  81.81   52
 30  \w   -106.00 -37.00   0.50    0.40    -- -104.50 125.00  90.00  138
 31  \w    -86.00 -49.00   0.50    0.40    -- -104.50 140.00  81.81   74
 32  \w   -124.00 -55.00   0.50    0.40    -- -104.50 142.00  24.49  138
 33  \w   -107.00 -39.00   0.50    0.40    -- -104.50 108.00  29.01  136
 34  \w    -76.00 -42.00   0.50    0.40    -- -104.50  66.00-104.00   68
 35  \w   -162.00-110.00   0.50    0.40    -- -104.50 -15.00 -30.00  104
 36  \w   -156.00 -92.00   0.50    0.40    -- -104.50 -15.00 -60.00  128
 37  \w   -173.00-114.00   0.50    0.40    -- -104.50 -61.00  30.00  118
 38  \w   -117.00 -48.00   0.50    0.10    --  -47.86 -66.00 120.00  138
 39  \w   -171.00 -91.00   0.50    0.40    -- -104.50 -66.00 120.00  160
 40  \w   -174.00 -74.00   0.50    0.40    -- -104.50-125.00  60.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0165962000
_diffrn_orient_matrix_UB_12      0.0843405000
_diffrn_orient_matrix_UB_13      0.0123827000
_diffrn_orient_matrix_UB_21      0.0541259000
_diffrn_orient_matrix_UB_22      -0.0281944000
_diffrn_orient_matrix_UB_23      0.0131636000
_diffrn_orient_matrix_UB_31      0.0105466000
_diffrn_orient_matrix_UB_32      0.0125393000
_diffrn_orient_matrix_UB_33      -0.0536711000
_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  0.0587
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            87305
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.164
_diffrn_reflns_theta_min         3.060
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
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    1.114
_exptl_crystal_description       block
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         13062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0595P)^2^+19.2207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11773
_reflns_number_total             13062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01107d2.cif
_cod_data_source_block           nkm-103_auto
_cod_database_code               7250064
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.891
_shelx_estimated_absorpt_t_min   0.650
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00S(H00S), C011(H011), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01K(H01K), C01L(H01L),
 C01M(H01M), C01N(H01N), C01P(H01P), C01R(H01R), C01S(H01S), C01T(H01T)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              51575
_shelx_fab_checksum              68368
_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 1.998
_oxdiff_exptl_absorpt_empirical_full_min 0.346