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_7063982
_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 Co N Na O7'
_chemical_formula_sum            'C6 H8 Co N Na O7'
_chemical_formula_weight         288.05
_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             2025-01-07
_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                   7.9499(4)
_cell_length_b                   9.7468(4)
_cell_length_c                   12.2008(5)
_cell_measurement_reflns_used    3211
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2600
_cell_measurement_theta_min      3.6910
_cell_volume                     945.39(7)
_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 2018/2 (Sheldrick, 2018)'
_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 0.985
_diffrn_measured_fraction_theta_max 0.941
_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     26.00  51.00   0.50   13.26    --   -9.32  69.00-155.00   50
  2  \w     -7.00  18.00   0.50   13.26    --   -9.32  69.00-155.00   50
  3  \w     12.00  39.00   0.50   13.26    --    9.60  69.00-155.00   54
  4  \w    -31.00  -6.00   0.50   13.26    --    9.60 -69.00  71.00   50
  5  \w    -32.00   2.00   0.50   13.26    --   -9.32 -77.00 -30.00   68
  6  \w    -55.00  -9.00   0.50   13.26    --   -9.32 125.00   0.00   92
  7  \w    -45.00 -19.00   0.50   13.26    --   -9.32 -69.00  71.00   52
  8  \w     23.00  53.00   0.50   13.26    --   -9.32  38.00 120.00   60
  9  \w    -23.00  55.00   0.50   13.26    --   -9.32  38.00   0.00  156
 10  \w    -41.00  21.50   0.50   13.26    --    9.60 -77.00-150.00  125
;
_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      -0.0215791000
_diffrn_orient_matrix_UB_12      -0.0434783000
_diffrn_orient_matrix_UB_13      -0.0444825000
_diffrn_orient_matrix_UB_21      0.0574407000
_diffrn_orient_matrix_UB_22      0.0357565000
_diffrn_orient_matrix_UB_23      -0.0340723000
_diffrn_orient_matrix_UB_31      0.0647982000
_diffrn_orient_matrix_UB_32      -0.0461158000
_diffrn_orient_matrix_UB_33      0.0154539000
_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  0.0488
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.941
_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       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6031
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         3.307
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72440
_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 bluish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Flack x determined using 537 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1859
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0779P)^2^+0.0550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1282
_reflns_Friedel_coverage         0.626
_reflns_Friedel_fraction_full    0.925
_reflns_Friedel_fraction_max     0.835
_reflns_number_gt                1595
_reflns_number_total             1859
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02361k2.cif
_cod_data_source_block           nk1-ntaco_auto
_cod_depositor_comments
'Adding full bibliography for 7063981--7063982.cif.'
_cod_database_code               7063982
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Co'
_shelx_estimated_absorpt_t_max   0.705
_shelx_estimated_absorpt_t_min   0.453
_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. Restrained distances
 Na1-H7B
 3 with sigma of 0.005
3.a Rotating group:
 O7(H7A,H7B)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B)
;
_shelx_res_checksum              2381
_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 1.523
_oxdiff_exptl_absorpt_empirical_full_min 0.748