Silver anchored Cu–Na and Co–Na atrane MOFs as photocatalysts for the visible-light-driven degradation and decolourization of a hydroxyanthraquinone dye
Sharma, Sahil; Rohilla, Jyoti; Thakur, Sahil; Singh, Raghubir; Kaur, Varinder; New Journal of Chemistry 49 (2025) 16213–16225; doi:10.1039/D5NJ02361K

data_7063981
_publ_section_title
;
 Silver anchored Cu--Na and Co--Na atrane MOFs as photocatalysts for the
 visible-light-driven degradation and decolourization of a
 hydroxyanthraquinone dye
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16213
_journal_page_last               16225
_journal_paper_doi               10.1039/D5NJ02361K
_journal_volume                  49
_journal_year                    2025
_chemical_absolute_configuration Inappplicable
_chemical_formula_moiety         'C6 H8 Cu N Na O7'
_chemical_formula_sum            'C6 H8 Cu N Na O7'
_chemical_formula_weight         292.66
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-05 deposited with the CCDC.	2025-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6110(2)
_cell_length_b                   9.8752(3)
_cell_length_c                   12.4976(3)
_cell_measurement_reflns_used    6551
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.8410
_cell_measurement_theta_min      3.3810
_cell_volume                     939.32(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.937
_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    -33.00  62.00   0.50    7.57    --   -9.32  11.00-113.00  190
  2  \w    -59.00 -34.00   0.50    7.57    --   -9.32 -11.00  73.00   50
  3  \w     10.00  35.00   0.50    7.57    --    9.60  11.00-113.00   50
  4  \w    -61.00  26.00   0.50    7.57    --    9.60 -11.00  73.00  174
  5  \w    -48.00 -19.00   0.50    7.57    --   -9.32 125.00  30.00   58
  6  \w    -54.00  -9.00   0.50    7.57    --   -9.32 125.00 -30.00   90
  7  \w    -48.00  -7.00   0.50    7.57    --   -9.32 125.00-150.00   82
  8  \w    -35.00  16.00   0.50    7.57    --   -9.32 -77.00-180.00  102
  9  \w    -41.00  13.00   0.50    7.57    --   -9.32 -77.00 120.00  108
 10  \w     29.00  66.50   0.50    7.57    --    9.60  38.00  60.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0921924000
_diffrn_orient_matrix_UB_12      0.0031072000
_diffrn_orient_matrix_UB_13      0.0077534000
_diffrn_orient_matrix_UB_21      -0.0045199000
_diffrn_orient_matrix_UB_22      -0.0717109000
_diffrn_orient_matrix_UB_23      -0.0020656000
_diffrn_orient_matrix_UB_31      0.0124328000
_diffrn_orient_matrix_UB_32      -0.0032149000
_diffrn_orient_matrix_UB_33      0.0562016000
_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  0.0366
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8508
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.018
_diffrn_reflns_theta_min         3.379
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.392
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_description       trigonal
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 687 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.6758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0728
_reflns_Friedel_coverage         0.679
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.903
_reflns_number_gt                1788
_reflns_number_total             1901
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02361k2.cif
_cod_data_source_block           nk-ntacu_auto
_cod_depositor_comments
'Adding full bibliography for 7063981--7063982.cif.'
_cod_database_code               7063981
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Cu'
_shelx_estimated_absorpt_t_max   0.796
_shelx_estimated_absorpt_t_min   0.381
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C5(H5A,H5B)
;
_shelx_res_checksum              76269
_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 1.409
_oxdiff_exptl_absorpt_empirical_full_min 0.766