NiS2-Integrated Cd-Oxalate MOF: A Multifunctional Platform for Selective 2,4-D Amine Sensing and Efficient NR/EBT Photodegradation
Ahmad, Azaz; Ahmad, Musheer; Thakur, Chandrakant; ASTAKALA, ANIL KUMAR; Lee, Nohyun; Haq, Nazrul; Siddiqui, Kafeel Ahmad; CrystEngComm  (2014) –; doi:10.1039/D5CE01183C

data_7251795
_publ_section_title
;
 NiS2-integrated Cd-oxalate MOF: a multifunctional platform for selective
 2,4-D amine sensing and efficient NR/EBT photodegradation
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2333
_journal_page_last               2354
_journal_paper_doi               10.1039/D5CE01183C
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C2 H4 Cd O6, H2 O'
_chemical_formula_sum            'C2 H6 Cd O7'
_chemical_formula_weight         254.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-02-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-09-02 deposited with the CCDC.	2026-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                74.6832(9)
_cell_angle_beta                 74.3039(11)
_cell_angle_gamma                81.0102(9)
_cell_formula_units_Z            2
_cell_length_a                   6.00275(8)
_cell_length_b                   6.65883(6)
_cell_length_c                   8.48721(10)
_cell_measurement_reflns_used    15107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4550
_cell_measurement_theta_min      2.5540
_cell_volume                     313.677(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9657
_diffrn_measured_fraction_theta_max 0.9657
_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     -4.00  77.00   0.50    0.39    --   10.70  37.00 -60.00  162
  2  \w    -10.00  79.00   0.50    0.39    --   10.70  57.00-150.00  178
  3  \w    -10.00  79.00   0.50    0.39    --   10.70  57.00 -60.00  178
  4  \w    -10.00  83.00   0.50    0.39    --   10.70  19.00 120.00  186
  5  \w    -16.00  79.00   0.50    0.39    --   10.70  77.00  90.00  190
  6  \w    -16.00  79.00   0.50    0.39    --   10.70  77.00 120.00  190
  7  \w    -32.00  57.00   0.50    0.39    --  -11.09  57.00  30.00  178
  8  \w    -32.00  57.00   0.50    0.39    --  -11.09  57.00 -90.00  178
  9  \w    -32.00  57.00   0.50    0.39    --  -11.09  57.00 -60.00  178
 10  \w    -38.00  58.00   0.50    0.39    --  -11.09  77.00 -60.00  192
 11  \w    -56.00  21.00   0.50    0.39    --   10.70 -37.00-180.00  154
 12  \w    -23.00  24.00   0.50    0.39    --  -11.09 -99.00-120.00   94
 13  \w     14.00  63.00   0.50    0.39    --   10.70-128.00-101.00   98
 14  \w    -23.00  46.00   0.50    0.39    --   10.70 -99.00 120.00  138
 15  \w     21.00  72.00   0.50    0.39    --   10.70-141.00  86.00  102
 16  \w     21.00  72.00   0.50    0.39    --   10.70-141.00 168.84  102
 17  \w     12.00  61.00   0.50    0.39    --   10.70-125.00  90.00   98
 18  \w     12.00  61.00   0.50    0.39    --   10.70-125.00 120.00   98
 19  \w    -23.00  46.00   0.50    0.39    --   10.70 -99.00  90.00  138
 20  \w    -23.00  24.00   0.50    0.39    --  -11.09 -99.00 150.00   94
 21  \w    -23.00  24.00   0.50    0.39    --  -11.09 -99.00 120.00   94
 22  \w    -23.00  24.00   0.50    0.39    --  -11.09 -99.00 -30.00   94
 23  \w     12.00  61.00   0.50    0.39    --   10.70-125.00 -60.00   98
 24  \w     12.00  61.00   0.50    0.39    --   10.70-125.00-150.00   98
 25  \w     12.00  61.00   0.50    0.39    --   10.70-125.00-180.00   98
 26  \w     12.00  61.00   0.50    0.39    --   10.70-125.00-120.00   98
 27  \w    -23.00  24.00   0.50    0.39    --  -11.09 -99.00 -60.00   94
 28  \w    -62.00   5.00   0.50    0.39    --   10.70 -19.00-180.00  134
 29  \w    -62.00   5.00   0.50    0.39    --   10.70 -19.00-120.00  134
 30  \w    -62.00   5.00   0.50    0.39    --   10.70 -19.00 -30.00  134
 31  \w    -57.00  32.00   0.50    0.39    --   10.70 -57.00  60.00  178
 32  \w    -56.00  21.00   0.50    0.39    --   10.70 -37.00 120.00  154
 33  \w    -62.00   5.00   0.50    0.39    --   10.70 -19.00 120.00  134
 34  \w    -79.00  10.00   0.50    0.39    --  -11.09 -57.00 -30.00  178
 35  \w    -62.00   5.00   0.50    0.39    --   10.70 -19.00 -60.00  134
 36  \w    -66.00  86.00   0.50    0.39    --   10.70   0.00-180.00  304
 37  \w    -69.00 -40.00   0.50    0.39    --  -11.09 136.00 -89.42   58
 38  \w    -66.00  86.00   0.50    0.39    --   10.70   0.00-150.00  304
 39  \w    -66.00  86.00   0.50    0.39    --   10.70   0.00-120.00  304
 40  \w    -66.00  86.00   0.50    0.39    --   10.70   0.00 -90.00  304
 41  \w    -77.00   4.00   0.50    0.39    --  -11.09 -37.00-120.00  162
 42  \w    -83.00   5.00   0.50    0.39    --  -11.09 -19.00 -90.00  176
 43  \w    -80.00  16.00   0.50    0.39    --  -11.09 -77.00  90.00  192
 44  \w    -83.00   5.00   0.50    0.39    --  -11.09 -19.00 150.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0898958000
_diffrn_orient_matrix_UB_12      0.0045243000
_diffrn_orient_matrix_UB_13      0.0383220000
_diffrn_orient_matrix_UB_21      0.0774873000
_diffrn_orient_matrix_UB_22      0.0249790000
_diffrn_orient_matrix_UB_23      -0.0805119000
_diffrn_orient_matrix_UB_31      -0.0332583000
_diffrn_orient_matrix_UB_32      0.1079622000
_diffrn_orient_matrix_UB_33      -0.0043777000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18351
_diffrn_reflns_theta_full        27.4173
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.56
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
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    2.6941
_exptl_crystal_description       block
_exptl_crystal_F_000             242.5648
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.9853
_refine_diff_density_min         -0.8557
_refine_diff_density_rms         0.1616
_refine_ls_d_res_high            0.7717
_refine_ls_d_res_low             7.9452
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0715
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0715
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.6345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                1331
_reflns_number_total             1380
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5ce01183c2.cif
_cod_data_source_block           PD-83
_cod_depositor_comments          'Adding full bibliography for 7251795.cif.'
_cod_original_cell_volume        313.678(6)
_cod_database_code               7251795
_chemical_oxdiff_formula         'C4 Cd2 O14 '
_diffrn_oxdiff_digest_frames
;
01ee797e03e9be2bb97ccf6d949ae3835a06760ec12
;
_diffrn_oxdiff_digest_hkl
;
015e71412e1c5b2c55df953915d6cde0a671fd
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O7(H7a,H7b)
2.b Rotating group:
 O6(H6a,H6b), O5(H5a,H5b)
;
_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 1.681
_oxdiff_exptl_absorpt_empirical_full_min 0.665