Removal of mercury and lead ions from water using bioinspired N<sub>3</sub>Se<sub>3</sub> type small sized moieties.
Chaurasia, Avinash; Kumar, Abhishek; Chemical communications (Cambridge, England) 60 (2024) 9841–9844; doi:10.1039/d4cc03587a

data_7133524
_publ_section_title
;
 Removal of mercury and lead ions from water using bioinspired
 N<sub>3</sub>Se<sub>3</sub> type small sized moieties.
;
_journal_issue                   72
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9841
_journal_page_last               9844
_journal_paper_doi               10.1039/d4cc03587a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C21 H12 Cl3 N3 Se3'
_chemical_formula_sum            'C21 H12 Cl3 N3 Se3'
_chemical_formula_weight         649.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-05-09
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-06-21 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.759(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.4179(6)
_cell_length_b                   8.94957(18)
_cell_length_c                   10.6055(3)
_cell_measurement_reflns_used    17721
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.7510
_cell_measurement_theta_min      2.4230
_cell_volume                     2296.40(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_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     -4.00  35.00   0.50   13.31    --   11.77-108.00-147.00   78
  2  \w    -26.00  -1.00   0.50   13.31    --  -11.14 -99.00 -30.00   50
  3  \w    -25.00  12.00   0.50   13.31    --  -11.14  38.00-180.00   74
  4  \w    -22.00  19.00   0.50   13.31    --  -11.14 -99.00-120.00   82
  5  \w    -26.00   4.00   0.50   13.31    --  -11.14 -99.00  60.00   60
  6  \w    -26.00  40.00   0.50   13.31    --  -11.14  57.00 -90.00  132
  7  \w    -78.00 -46.00   0.50   13.31    --  -11.14 -57.00-180.00   64
  8  \w    -37.00   1.00   0.50   13.31    --  -11.14 -38.00  60.00   76
  9  \w    -24.00   4.00   0.50   13.31    --  -11.14 -99.00   0.00   56
 10  \w    -20.00  18.00   0.50   13.31    --  -11.14 -99.00 -60.00   76
 11  \w     -6.00  52.00   0.50   13.31    --  -11.14  38.00  60.00  116
 12  \w    -17.00  23.00   0.50   13.31    --  -11.14 -99.00 120.00   80
 13  \w    -29.00  -3.00   0.50   13.31    --  -11.14 -57.00-180.00   52
 14  \w     20.00  55.00   0.50   13.31    --  -11.14  38.00-180.00   70
 15  \w    -25.00   0.00   0.50   13.31    --  -11.14 -99.00-150.00   50
 16  \w     -8.00  74.00   0.50   13.31    --   11.77  19.00 120.00  164
 17  \w     24.00  51.00   0.50   13.31    --   11.77-125.00 -60.00   54
 18  \w    -48.00   5.00   0.50   13.31    --   11.77 -19.00  30.00  106
 19  \w     59.00  84.00   0.50   13.31    --   11.77  19.00-150.00   50
 20  \w     14.00  46.00   0.50   13.31    --   11.77-125.00-120.00   64
 21  \w     -1.00  56.00   0.50   13.31    --   11.77  38.00  60.00  114
 22  \w    -54.00 -15.00   0.50   13.31    --   11.77 -19.00 -90.00   78
 23  \w     31.00  80.00   0.50   13.31    --   11.77  57.00 -60.00   98
 24  \w     -8.00  17.00   0.50   13.31    --   11.77  57.00 -60.00   50
 25  \w     19.00  46.00   0.50   13.31    --   11.77  19.00-150.00   54
 26  \w     24.00  51.00   0.50   13.31    --   11.77-125.00   0.00   54
 27  \w     -2.00  73.00   0.50   13.31    --   11.77  38.00   0.00  150
 28  \w     -2.00  24.00   0.50   13.31    --   11.77  38.00 -30.00   52
 29  \w    -46.00 -14.00   0.50   13.31    --   11.77 -77.00  60.00   64
 30  \w     25.00  51.00   0.50   13.31    --   11.77-125.00-180.00   52
 31  \w     48.00  73.00   0.50   13.31    --   11.77  77.00 -60.00   50
 32  \w     -2.00  34.00   0.50   13.31    --   11.77  77.00 -60.00   72
 33  \w    -55.00 -25.00   0.50   13.31    --   11.77 -19.00-150.00   60
 34  \w    -24.00   1.00   0.50   13.31    --   11.77 -99.00 -60.00   50
 35  \w     19.00  44.00   0.50   13.31    --   11.77 -99.00 -60.00   50
 36  \w      9.00  48.00   0.50   13.31    --   11.77-125.00 120.00   78
 37  \w    -25.00   1.00   0.50   13.31    --   11.77 -19.00 -30.00   52
 38  \w    -53.00 -28.00   0.50   13.31    --   11.77 -19.00 -30.00   50
;
_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      -0.0290016000
_diffrn_orient_matrix_UB_12      -0.0112910000
_diffrn_orient_matrix_UB_13      -0.0111921000
_diffrn_orient_matrix_UB_21      0.0042797000
_diffrn_orient_matrix_UB_22      -0.0761799000
_diffrn_orient_matrix_UB_23      -0.0143696000
_diffrn_orient_matrix_UB_31      0.0000744000
_diffrn_orient_matrix_UB_32      -0.0187680000
_diffrn_orient_matrix_UB_33      0.0649915000
_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  0.0523
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            48887
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.079
_diffrn_reflns_theta_min         2.426
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
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    1.879
_exptl_crystal_description       cube
_exptl_crystal_F_000             1248
_exptl_crystal_preparation       'With Acetonitrile by slow evaporation'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0238P)^2^+6.1048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1023
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3723
_reflns_number_total             4930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03587a2.cif
_cod_data_source_block           t6_auto
_cod_depositor_comments          'Adding full bibliography for 7133524.cif.'
_cod_original_cell_volume        2296.39(9)
_cod_database_code               7133524
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C H Se Cl'
_shelx_estimated_absorpt_t_max   0.474
_shelx_estimated_absorpt_t_min   0.396
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C4(H4), C16(H16), C18(H18), C7(H7), C19(H19), C11(H11),
 C5(H5), C17(H17), C12(H12), C15(H15)
;
_shelx_res_checksum              7769
_shelx_hkl_checksum              21893
_olex2_date_sample_data_collection 2023-10-24
_olex2_date_sample_submission    2023-10-23
_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 1.643
_oxdiff_exptl_absorpt_empirical_full_min 0.581