Sunlight-driven photocatalytic degradation of organic dyes using Cu(i) coordination polymers: an efficient and recyclable solution for wastewater remediation
Mishra, Anrudh; Pandey, Dilip; Maurya, Sarvesh Kumar; Raghuvanshi, Abhinav; CrystEngComm 27 (2025) 2462–2469; doi:10.1039/D5CE00124B

data_7250111
_publ_section_title
;
 Sunlight-driven photocatalytic degradation of organic dyes using Cu(i)
 coordination polymers: an efficient and recyclable solution for
 wastewater remediation
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2462
_journal_page_last               2469
_journal_paper_doi               10.1039/D5CE00124B
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C9 H11 Br Cu N S2'
_chemical_formula_sum            'C9 H11 Br Cu N S2'
_chemical_formula_weight         340.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-01-09 deposited with the CCDC.	2025-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7689(4)
_cell_length_b                   8.6676(3)
_cell_length_c                   14.2353(4)
_cell_measurement_reflns_used    8856
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.9680
_cell_measurement_theta_min      3.4990
_cell_volume                     2315.82(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_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     37.00  63.00   1.00   12.00    --   18.01  36.00-113.00   26
  2  \w     -5.00  29.00   1.00   12.00    --   18.01 -36.00  90.00   34
  3  \w    -45.00  45.00   1.00   12.00    --  -19.26  36.00-113.00   90
  4  \w    -46.00 -20.00   1.00   12.00    --  -19.26 -36.00  90.00   26
  5  \w    -20.00  60.00   1.00   12.00    --   18.01 -99.00  90.00   80
  6  \w    -12.00  87.00   1.00   12.00    --   18.01  77.00 -90.00   99
  7  \w    -20.00  59.00   1.00   12.00    --   18.01 -99.00  30.00   79
  8  \w    -17.00   8.00   1.00   12.00    --   18.01 -57.00   0.00   25
  9  \w    -20.00  51.00   1.00   12.00    --   18.01 -99.00-180.00   71
 10  \w    -45.00 -20.00   1.00   12.00    --   18.01 -77.00  90.00   25
 11  \w    -21.00  28.00   1.00   12.00    --   18.01 -77.00 120.00   49
 12  \w    -88.00  -1.00   1.00   12.00    --  -19.26 -57.00 -90.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0165776000
_diffrn_orient_matrix_UB_12      -0.0611723000
_diffrn_orient_matrix_UB_13      -0.0248732000
_diffrn_orient_matrix_UB_21      -0.0032440000
_diffrn_orient_matrix_UB_22      0.0423896000
_diffrn_orient_matrix_UB_23      -0.0424129000
_diffrn_orient_matrix_UB_31      0.0337990000
_diffrn_orient_matrix_UB_32      0.0340382000
_diffrn_orient_matrix_UB_33      0.0081061000
_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  0.0709
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29540
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.017
_diffrn_reflns_theta_min         2.958
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0327P)^2^+2.3205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2215
_reflns_number_total             2951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00124b2.cif
_cod_data_source_block           ar54
_cod_depositor_comments
'Adding full bibliography for 7250110--7250111.cif.'
_cod_database_code               7250111
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C40 H40 N4 P4 Cu2 Br2'
_shelx_estimated_absorpt_t_max   0.413
_shelx_estimated_absorpt_t_min   0.321
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C6(H6)
1.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
1.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5)
;
_shelx_res_checksum              88547
_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 3.225
_oxdiff_exptl_absorpt_empirical_full_min 0.462