Mononuclear Co(II) polypyridyl complexes: synthesis, molecular structure, DNA binding/cleavage, radical scavenging, docking studies and anticancer activities
Karumban, Kalai Selvan; Muley, Arabinda; Raut, Rajnikant; Gupta, Parth; Giri, Bishnubasu; Kumbhakar, Sadananda; Misra, Ashish; Maji, Somnath; Dalton Transactions  (2022) –; doi:10.1039/D1DT04144D

data_7709781
_publ_section_title
;
 Mononuclear Co(II) polypyridyl complexes: synthesis, molecular structure,
 DNA binding/cleavage, radical scavenging, docking studies and anticancer
 activities
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04144D
_journal_year                    2022
_chemical_formula_moiety         'C24 H21 Cl Co N4 O2, H2 O'
_chemical_formula_sum            'C24 H23 Cl Co N4 O3'
_chemical_formula_weight         509.84
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-20
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_audit_update_record
;
2021-12-05 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.507(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4536(5)
_cell_length_b                   13.5852(5)
_cell_length_c                   15.5748(7)
_cell_measurement_reflns_used    2828
_cell_measurement_temperature    273
_cell_measurement_theta_max      68.5370
_cell_measurement_theta_min      4.4260
_cell_volume                     2298.10(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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      273
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_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    -67.00 -31.00   1.00    1.05    --    0.00 -57.00 120.00   36
  2  \w    -12.00  30.00   1.00    1.05    --    0.00  57.00 -90.00   42
  3  \w    -10.00  20.00   1.00    1.05    --    0.00 -57.00 120.00   30
  4  \w     38.00  64.00   1.00    4.21    --   54.00  38.00 -90.00   26
  5  \w     38.00 113.00   1.00    4.21    --   54.00  57.00 -30.00   75
  6  \w     59.00 112.00   1.00    4.21    --   54.00-125.00 150.00   53
  7  \w     69.00 122.00   1.00    4.21    --   54.00  38.00 -90.00   53
  8  \w    -14.00  81.00   1.00    4.21    --   54.00 -38.00  90.00   95
  9  \w    104.00 130.00   1.00    4.21    --  108.00 -25.00 -60.00   26
 10  \w     81.00 172.00   1.00    4.21    --  108.00  38.00   0.00   91
 11  \w     60.00 103.00   1.00    4.21    --  108.00 -25.00 -60.00   43
 12  \w     57.00 146.00   1.00    4.21    --  108.00 178.00 150.00   89
 13  \w     57.00 137.00   1.00    4.21    --  108.00 -77.00-120.00   80
 14  \w     36.00 111.00   1.00    4.21    --  108.00-111.00 120.00   75
 15  \w     45.00  89.00   1.00    4.21    --  108.00 -63.00-180.00   44
 16  \w     94.00 130.00   1.00    4.21    --  108.00 -38.00 120.00   36
 17  \w     93.00 118.00   1.00    4.21    --  108.00 -63.00-180.00   25
 18  \w     54.00  79.00   1.00    4.21    --  108.00 -38.00 120.00   25
;
_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      -0.1078026000
_diffrn_orient_matrix_UB_12      -0.0014155000
_diffrn_orient_matrix_UB_13      0.0390750000
_diffrn_orient_matrix_UB_21      0.0357040000
_diffrn_orient_matrix_UB_22      0.1039436000
_diffrn_orient_matrix_UB_23      0.0391275000
_diffrn_orient_matrix_UB_31      -0.0849442000
_diffrn_orient_matrix_UB_32      0.0453958000
_diffrn_orient_matrix_UB_33      -0.0884329000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8812
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.950
_diffrn_reflns_theta_min         4.422
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       prism
_exptl_crystal_F_000             1052
_exptl_crystal_preparation       273
_exptl_crystal_recrystallization_method 273
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.2048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3319
_reflns_number_total             4288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04144d2.cif
_cod_data_source_block           exp_8948
_cod_database_code               7709781
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.761
_shelx_estimated_absorpt_t_min   0.596
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O3(H3A,H3B)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C18(H18), C4(H4), C17(H17), C1(H1), C16(H16), C8(H8), C3(H3),
 C2(H2), C22(H22), C12(H12), C11(H11), C10(H10), C19(H19), C21(H21), C9(H9),
 C20(H20)
;
_shelx_res_checksum              98324
_shelx_hkl_checksum              82503
_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 1.621
_oxdiff_exptl_absorpt_empirical_full_min 0.705