Perchlorate-supported Cu(ii)-based 1D polymeric chains containing 1,10-phenanthroline: synthesis, characterization and adsorption of organic dyes and heavy metal ions
Atta, Sawaira; Siddique, Amna; Qasim, Muhammad Naveed; AlDamen, Murad A.; Sheikh, Tahir Ali; Sadullayevich, Normamatov Adkhamjon; Ibragimov, Aziz B.; Akhtar, Muhammad Nadeem; CrystEngComm 27 (2025) 1346–1362; doi:10.1039/D4CE01126K

data_7249779
_publ_section_title
;
 Perchlorate-supported Cu(ii)-based 1D polymeric chains containing
 1,10-phenanthroline: synthesis, characterization and adsorption of
 organic dyes and heavy metal ions
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1346
_journal_page_last               1362
_journal_paper_doi               10.1039/D4CE01126K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C12 H12 Cu N2 O2, Cl O4'
_chemical_formula_sum            'C12 H12 Cl Cu N2 O6'
_chemical_formula_weight         379.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-09-24 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.029(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0255(8)
_cell_length_b                   13.8315(14)
_cell_length_c                   14.2849(15)
_cell_measurement_reflns_used    2007
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.5000
_cell_measurement_theta_min      4.4330
_cell_volume                     1370.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2576
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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    -29.00  65.00   1.00    5.00    --   41.75 -57.00 -30.00   94
  2  \w     47.00  92.00   1.00    5.00    --   41.75-125.00 -30.00   45
  3  \w     75.00 116.00   1.00   10.00    --  111.00-111.00  90.00   41
  4  \w    102.00 128.00   1.00   10.00    --  111.00 -30.00  60.00   26
  5  \w     92.00 178.00   1.00   10.00    --  111.00  30.00  60.00   86
  6  \w    102.00 138.00   1.00   10.00    --  111.00 -77.00 -90.00   36
  7  \w     73.00 103.00   1.00   10.00    --  111.00-111.00 -90.00   30
  8  \w     54.00 105.00   1.00   10.00    --  111.00-111.00   0.00   51
  9  \w     40.00  70.00   1.00   10.00    --  111.00-111.00 -90.00   30
 10  \w     35.00  82.00   1.00   10.00    --  111.00 -77.00 -90.00   47
 11  \w     36.00 127.00   1.00   10.00    --  111.00 -30.00-120.00   91
 12  \w    149.00 175.00   1.00   10.00    --  111.00  15.00-180.00   26
 13  \w    151.00 177.00   1.00   10.00    --  111.00  30.00-120.00   26
 14  \w     88.00 125.00   1.00   10.00    --  111.00  30.00-120.00   37
 15  \w     63.00 140.00   1.00   10.00    --  111.00  15.00-180.00   77
 16  \w     39.00 127.00   1.00   10.00    --  111.00 -61.00  30.00   88
 17  \w     44.00 109.00   1.00   10.00    --  111.00 -77.00 150.00   65
 18  \w     19.00 113.00   1.00    5.00    --   41.75  57.00 120.00   94
 19  \w    -38.00 -13.00   1.00    5.00    --  -41.75 -77.00 120.00   25
 20  \w    -65.00  30.00   1.00    5.00    --  -41.75  37.00 -90.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0117119000
_diffrn_orient_matrix_UB_12      0.0910443000
_diffrn_orient_matrix_UB_13      0.0609763000
_diffrn_orient_matrix_UB_21      -0.0966518000
_diffrn_orient_matrix_UB_22      0.0555034000
_diffrn_orient_matrix_UB_23      -0.0884037000
_diffrn_orient_matrix_UB_31      -0.1995148000
_diffrn_orient_matrix_UB_32      -0.0320268000
_diffrn_orient_matrix_UB_33      0.0200639000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2865
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        66.584
_diffrn_reflns_theta_max         66.584
_diffrn_reflns_theta_min         4.477
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0607
_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^)+(0.0916P)^2^+10.2412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1096
_reflns_number_total             1188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01126k2.cif
_cod_data_source_block           exp_427_sw-3
_cod_depositor_comments          'Adding full bibliography for 7249779.cif.'
_cod_database_code               7249779
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C3(H3)
;
_shelx_res_checksum              27717
_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 6.026
_oxdiff_exptl_absorpt_empirical_full_min 0.425