Selective detection of an organophosphorus pesticide using a pH-sensitive metal–organic compound containing a cobalt(ii) ion
Azam, Sahil; Dutta, Subhajit; Hui, Sayani; Jana, Narayan Ch.; Bagh, Bidraha; Mahata, Partha; Mondal, Sudip Kumar; New Journal of Chemistry 49 (2025) 17730–17742; doi:10.1039/D5NJ02157J

data_7063998
_publ_section_title
;
 Selective detection of an organophosphorus pesticide using a pH-sensitive
 metal--organic compound containing a cobalt(ii) ion
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17730
_journal_page_last               17742
_journal_paper_doi               10.1039/D5NJ02157J
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C20 H14 Co O10'
_chemical_formula_sum            'C20 H14 Co O10'
_chemical_formula_weight         473.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                86.102(2)
_cell_angle_beta                 89.671(2)
_cell_angle_gamma                65.634(2)
_cell_formula_units_Z            1
_cell_length_a                   6.66980(10)
_cell_length_b                   6.9395(2)
_cell_length_c                   10.3982(2)
_cell_measurement_reflns_used    5932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.5310
_cell_measurement_theta_min      4.2450
_cell_volume                     437.267(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (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 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.989
_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   -106.00 -35.00   0.50    1.07    --  -38.50 -31.00  60.00  142
  2  \w    -19.00  53.00   0.50    1.07    --   49.31 -31.00  60.00  144
  3  \w     46.00 117.00   0.50    1.07    --   49.31  31.00-139.00  142
  4  \w     39.00 110.00   0.50    3.93    --  106.83 -31.00  60.00  142
  5  \w    104.00 175.00   0.50    3.93    --  106.83  31.00-139.00  142
  6  \w    -42.00  30.00   0.50    1.07    --  -38.50  31.00-139.00  144
  7  \w    -50.00  24.00   0.50    1.07    --  -38.50  57.00 -60.00  148
  8  \w    -50.00  24.00   0.50    1.07    --  -38.50  57.00-120.00  148
  9  \w     28.00  98.00   0.50    1.07    --   49.31-125.00  60.00  140
 10  \w     39.00 115.00   0.50    3.93    --  106.83 -15.00-150.00  152
 11  \w     44.00 112.00   0.50    3.93    --  106.83-125.00 120.00  136
 12  \w     44.00 112.00   0.50    3.93    --  106.83-125.00  30.00  136
 13  \w     94.00 170.00   0.50    3.93    --  106.83  61.00-120.00  152
 14  \w     44.00 120.00   0.50    3.93    --  106.83 -61.00  90.00  152
 15  \w     42.00 111.00   0.50    3.93    --  106.83 -45.00-120.00  138
 16  \w     44.00 120.00   0.50    3.93    --  106.83 -61.00 -30.00  152
 17  \w     99.00 175.00   0.50    3.93    --  106.83  15.00  30.00  152
 18  \w     39.00 106.00   0.50    3.93    --  106.83 -94.00-150.00  134
 19  \w    102.00 171.00   0.50    3.93    --  106.83  45.00-180.00  138
 20  \w     39.00 106.00   0.50    3.93    --  106.83 -94.00-180.00  134
 21  \w     44.00 120.00   0.50    3.93    --  106.83 -61.00-180.00  152
 22  \w     38.00 112.00   0.50    1.07    --   49.31  57.00  90.00  148
 23  \w     38.00 112.00   0.50    1.07    --   49.31  57.00 150.00  148
 24  \w     38.00 112.00   0.50    1.07    --   49.31  57.00 -30.00  148
 25  \w     38.00 112.00   0.50    1.07    --   49.31  57.00-120.00  148
 26  \w     38.00 112.00   0.50    1.07    --   49.31  57.00 -90.00  148
 27  \w     38.00 112.00   0.50    1.07    --   49.31  57.00 120.00  148
 28  \w     38.00 112.00   0.50    1.07    --   49.31  57.00  30.00  148
 29  \w     94.00 170.00   0.50    3.93    --  106.83  61.00 150.00  152
 30  \w     99.00 175.00   0.50    3.93    --  106.83  15.00 120.00  152
 31  \w     94.00 170.00   0.50    3.93    --  106.83  61.00 -30.00  152
 32  \w    104.00 175.00   0.50    3.93    --  106.83  30.00 -60.00  142
 33  \w    102.00 171.00   0.50    3.93    --  106.83  45.00  60.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6795
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.766
_diffrn_reflns_theta_min         4.263
_exptl_absorpt_coefficient_mu    8.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_description       block
_exptl_crystal_F_000             241
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1793
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0403P)^2^+0.1523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0718
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1789
_reflns_number_total             1793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02157j1.cif
_cod_data_source_block           sart-41_auto
_cod_depositor_comments          'Adding full bibliography for 7063998.cif.'
_cod_database_code               7063998
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.491
_shelx_estimated_absorpt_t_min   0.288
_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. Restrained distances
 O5-H5A = O5-H5B
 0.85 with sigma of 0.02
 H5A-H5B
 1.34 with sigma of 0.04
 Co1-H5A \\sim Co1-H5B
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C10(H10), C9(H9), C8(H8)
;
_shelx_res_checksum              19705
_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
;