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_7249737
_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 H20 Cd2 F4 N6 O8'
_chemical_formula_sum            'C43 H22 Cd2 F4 N6 O8'
_chemical_formula_weight         1051.46
_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     iterative
_audit_creation_date             2022-08-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-05 deposited with the CCDC.	2024-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.8503(18)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.2765(6)
_cell_length_b                   17.2824(3)
_cell_length_c                   27.3501(4)
_cell_measurement_reflns_used    21551
_cell_measurement_temperature    151(12)
_cell_measurement_theta_max      74.0780
_cell_measurement_theta_min      4.9180
_cell_volume                     13168.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      151(12)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  25.00   0.50    0.50    --    0.00  38.00-180.00   88
  2  \w     61.00  88.00   0.50    0.50    --    0.00  38.00-180.00   54
  3  \w     40.00  87.00   0.50    0.50    --    0.00  38.00-150.00   94
  4  \w    -20.00  68.00   0.50    0.50    --    0.00  38.00 -60.00  176
  5  \w     89.00 115.00   0.50    0.54    --   95.80  77.00-180.00   52
  6  \w    120.00 166.00   0.50    0.54    --   95.80  77.00-180.00   92
  7  \w      6.00  46.00   0.50    0.54    --   95.80 -15.00-180.00   80
  8  \w     14.00 122.00   0.50    0.54    --   95.80 -61.00  90.00  216
  9  \w    116.00 185.00   0.50    0.54    --   95.80  45.00 120.00  138
 10  \w     50.00  86.00   0.50    0.54    --   95.80 -15.00-180.00   72
 11  \w    106.00 181.00   0.50    0.54    --   95.80  45.00 150.00  150
 12  \w      6.00  31.00   0.50    0.54    --   95.80 -30.00  90.00   50
 13  \w     57.00 115.00   0.50    0.54    --   95.80 -30.00  90.00  116
 14  \w     11.00 107.00   0.50    0.54    --   95.80 -77.00  90.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0151961000
_diffrn_orient_matrix_UB_12      -0.0624454000
_diffrn_orient_matrix_UB_13      0.0343626000
_diffrn_orient_matrix_UB_21      -0.0411868000
_diffrn_orient_matrix_UB_22      0.0523715000
_diffrn_orient_matrix_UB_23      0.0104572000
_diffrn_orient_matrix_UB_31      -0.0336141000
_diffrn_orient_matrix_UB_32      -0.0360257000
_diffrn_orient_matrix_UB_33      -0.0445162000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35783
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.555
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_description       acicular
_exptl_crystal_F_000             4144
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         11741
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0776P)^2^+21.5630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10478
_reflns_number_total             11741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01107d2.cif
_cod_data_source_block           NKM-103
_cod_depositor_comments          'Adding full bibliography for 7249737.cif.'
_cod_database_code               7249737
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         CHNOCd
_chemical_oxdiff_usercomment     m10
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F9) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.1
3. Others
 Fixed Sof: F3(0.5) F4(0.5) F9(0.5) F10(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C26(H26), C30(H30), C31(H31), C34(H34), C40(H40), C44(H44),
 C56(H56), C60(H60), C62(H62), C63(H63), C0AA(H0AA), C3AA(H3AA), C7BA(H7BA),
 C9AA(H9AA), C15(H15), C19(H19), C5BA(H5BA), C12(H12), C14(H14)
;
_shelx_res_checksum              17558
_shelx_hkl_checksum              49905
_shelx_fab_checksum              37316
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.747
_oxdiff_exptl_absorpt_empirical_full_min 0.676