Ag@Ca-MOF composite: a dual-function material for luminescence detection and dose reliant photocatalytic breakdown of Bisphenol A
Shukla, Vibhav; Aalam, Gulshitab; Ali, S. Wazed; Ahamd, Musheer; Haq, Nazrul; Siddiqui, Kafeel Ahmad; New Journal of Chemistry 49 (2025) 1648–1662; doi:10.1039/D4NJ04856C

data_7063581
_publ_section_title
;
 Ag@Ca-MOF composite: a dual-function material for luminescence detection
 and dose reliant photocatalytic breakdown of Bisphenol A
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1648
_journal_page_last               1662
_journal_paper_doi               10.1039/D4NJ04856C
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         '0.25(C36 H52 Ca4 N12 O36), 3(H2 O)'
_chemical_formula_sum            'C9 H19 Ca N3 O12'
_chemical_formula_weight         401.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-12-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-12-08 deposited with the CCDC.	2024-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.741(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.0666(6)
_cell_length_b                   6.85937(16)
_cell_length_c                   24.3990(6)
_cell_measurement_reflns_used    22810
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9150
_cell_measurement_theta_min      1.9130
_cell_volume                     3358.07(16)
_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 0.9906
_diffrn_measured_fraction_theta_max 0.9906
_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    -40.00  29.00   0.50    0.50    --  -39.57  35.00 -81.00  138
  2  \w    -24.00  38.00   0.50    0.50    --  -39.57  11.00   0.00  124
  3  \w     23.00 108.00   0.50    0.50    --   39.57  35.00 -81.00  170
  4  \w     79.00 165.00   0.50    1.00    --   96.05  35.00 -81.00  172
  5  \w    102.00 166.00   0.50    1.00    --   96.05 111.00 -90.00  128
  6  \w    104.00 171.00   0.50    1.00    --   96.05  93.00-120.00  134
  7  \w     80.00 165.00   0.50    1.00    --   96.05  33.00   0.00  170
  8  \w    104.00 171.00   0.50    1.00    --   96.05  93.00 120.00  134
  9  \w     89.00 164.00   0.50    1.00    --   96.05 133.00 150.00  150
 10  \w     77.00 122.00   0.50    1.00    --   96.05  42.00  60.00   90
 11  \w     27.00  68.00   0.50    1.00    --   96.05 -59.00  60.00   82
 12  \w     27.00  68.00   0.50    1.00    --   96.05 -59.00   0.00   82
 13  \w     29.00  57.00   0.50    1.00    --   96.05 -50.00 -60.00   56
 14  \w     29.00  57.00   0.50    1.00    --   96.05 -50.00 -90.00   56
 15  \w     29.00  57.00   0.50    1.00    --   96.05 -50.00-120.00   56
 16  \w     29.00  57.00   0.50    1.00    --   96.05 -50.00-150.00   56
 17  \w     29.00  57.00   0.50    1.00    --   96.05 -50.00-180.00   56
 18  \w     27.00  68.00   0.50    1.00    --   96.05 -59.00-120.00   82
 19  \w     21.00 106.00   0.50    1.00    --   96.05 -93.00-180.00  170
 20  \w     29.00  57.00   0.50    1.00    --   96.05 -50.00 -30.00   56
 21  \w     25.00 127.00   0.50    1.00    --   96.05 -86.00  60.00  204
 22  \w     29.00  57.00   0.50    1.00    --   96.05 -50.00  90.00   56
 23  \w     29.00  57.00   0.50    1.00    --   96.05 -50.00 150.00   56
 24  \w     26.00  83.00   0.50    1.00    --   96.05 -68.00 150.00  114
 25  \w     18.00  79.00   0.50    0.50    --   39.57-104.00 120.00  122
 26  \w     18.00  79.00   0.50    0.50    --   39.57-104.00 -60.00  122
 27  \w     26.00  83.00   0.50    1.00    --   96.05 -68.00-150.00  114
 28  \w     26.00  83.00   0.50    1.00    --   96.05 -68.00-180.00  114
 29  \w     75.00 164.00   0.50    1.00    --   96.05  50.00-150.00  178
 30  \w     18.00 107.00   0.50    0.50    --   39.57  54.00  30.00  178
 31  \w     62.00 146.00   0.50    1.00    --   96.05 178.00 150.00  168
 32  \w     12.00 109.00   0.50    0.50    --   39.57  77.00 -90.00  194
 33  \w     18.00 107.00   0.50    0.50    --   39.57  54.00-180.00  178
 34  \w     12.00 109.00   0.50    0.50    --   39.57  77.00-150.00  194
 35  \w     12.00 109.00   0.50    0.50    --   39.57  77.00 -30.00  194
 36  \w     12.00 109.00   0.50    0.50    --   39.57  77.00  30.00  194
 37  \w     12.00 109.00   0.50    0.50    --   39.57  77.00 -60.00  194
 38  \w    -29.00  40.00   0.50    0.50    --   39.57 -35.00 121.00  138
 39  \w    -30.00  37.00   0.50    0.50    --   39.57 -32.00  60.00  134
 40  \w    -37.00  24.00   0.50    0.50    --   39.57 -11.00 -60.00  122
 41  \w    -37.00  24.00   0.50    0.50    --   39.57 -11.00   0.00  122
 42  \w    -48.00  28.00   0.50    0.50    --  -39.57  43.00  60.00  152
 43  \w    -40.00 -14.00   0.50    1.00    --  -82.50  35.00 -81.00   52
 44  \w    -47.00 -14.00   0.50    1.00    --  -82.50  42.00-150.00   66
 45  \w    -57.00 -15.00   0.50    1.00    --  -82.50  50.00-120.00   84
 46  \w    -47.00 -14.00   0.50    1.00    --  -82.50  42.00 -60.00   66
 47  \w    -47.00 -14.00   0.50    1.00    --  -82.50  42.00  30.00   66
 48  \w    -64.00  30.00   0.50    0.50    --  -39.57  65.00 -60.00  188
 49  \w    -68.00 -13.00   0.50    1.00    --  -82.50  59.00 120.00  110
 50  \w   -108.00 -23.00   0.50    0.50    --  -39.57 -35.00 121.00  170
 51  \w   -108.00 -15.00   0.50    0.50    --  -39.57 -65.00  30.00  186
 52  \w   -109.00 -11.00   0.50    0.50    --  -39.57 -77.00   0.00  196
 53  \w   -109.00 -11.00   0.50    0.50    --  -39.57 -77.00  90.00  196
 54  \w   -109.00 -11.00   0.50    0.50    --  -39.57 -77.00 120.00  196
 55  \w   -151.00 -66.00   0.50    1.00    --  -82.50 -35.00 121.00  170
;
_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      -0.0058152000
_diffrn_orient_matrix_UB_12      -0.0951110000
_diffrn_orient_matrix_UB_13      0.0554704000
_diffrn_orient_matrix_UB_21      -0.0750123000
_diffrn_orient_matrix_UB_22      -0.0336275000
_diffrn_orient_matrix_UB_23      -0.0293567000
_diffrn_orient_matrix_UB_31      0.0153183000
_diffrn_orient_matrix_UB_32      -0.2006113000
_diffrn_orient_matrix_UB_33      -0.0213962000
_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  0.0399
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36339
_diffrn_reflns_theta_full        68.1071
_diffrn_reflns_theta_max         68.11
_diffrn_reflns_theta_min         2.43
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.880
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54750
_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    1.5875
_exptl_crystal_description       block
_exptl_crystal_F_000             1690.0598
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.4043
_refine_diff_density_min         -0.5307
_refine_diff_density_rms         0.0666
_refine_ls_d_res_high            0.8308
_refine_ls_d_res_low             18.1710
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0354
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6092
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.0353
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.0051
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.7952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1115
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -25
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              -15
_reflns_number_gt                5397
_reflns_number_total             6092
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj04856c2.cif
_cod_data_source_block           HD37
_cod_depositor_comments          'Adding full bibliography for 7063581.cif.'
_cod_original_cell_volume        3358.08(16)
_cod_database_code               7063581
_chemical_oxdiff_formula         'C H N O Cd'
_diffrn_oxdiff_digest_frames
;
018f3265fb84c323135f673b1073546e9b000299f2e
;
_diffrn_oxdiff_digest_hkl
;
01f9fdb99e18440145a726ac736c58304d70d5
;
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H23a-O23
 0.9 with sigma of 0.02
 H8b-O8
 0.9 with sigma of 0.02
3.a Free rotating group:
 O20(H20a,H20b), O21(H21a,H21b)
3.b Rotating group:
 O17(H17a,H17b), O9(H9a,H9b)
3.c Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C12(H12a,H12b), C16(H16a,H16b), C17(H17c,H17d), C2(H2a,H2b),
 C3(H3a,H3b), C7(H7a,H7b), C8(H8c,H8d)
3.d Aromatic/amide H refined with riding coordinates:
 N5(H5), N2(H2)
;
_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 4.133
_oxdiff_exptl_absorpt_empirical_full_min 0.492