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_7709783
_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         'C28 H25 Cl Co N5, F6 P, 1[CHCl3]'
_chemical_formula_sum            'C28 H25 Cl Co F6 N5 P'
_chemical_formula_weight         670.88
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-23
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-02-23 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                113.007(4)
_cell_angle_beta                 96.280(4)
_cell_angle_gamma                92.907(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2731(4)
_cell_length_b                   12.8142(6)
_cell_length_c                   15.5282(7)
_cell_measurement_reflns_used    5043
_cell_measurement_temperature    273
_cell_measurement_theta_max      27.2970
_cell_measurement_theta_min      2.6570
_cell_volume                     1679.38(14)
_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 0.999
_diffrn_measured_fraction_theta_max 0.842
_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    -30.00  16.00   1.00   14.40    --  -18.08 -89.00  67.00   46
  2  \w    -52.00 -19.00   1.00   14.40    --  -18.08  89.00-176.00   33
  3  \w     63.00  92.00   1.00   14.40    --   19.64 178.00 -30.00   29
  4  \w    -51.00  -9.00   1.00   14.40    --   19.64 -19.00 -60.00   42
  5  \w      7.00  60.00   1.00   14.40    --   19.64 -99.00 -30.00   53
  6  \w     60.00  86.00   1.00   14.40    --   19.64 178.00 120.00   26
  7  \w    -53.00  93.00   1.00   14.40    --   19.64   0.00 150.00  146
;
_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      -0.0677702000
_diffrn_orient_matrix_UB_12      -0.0008088000
_diffrn_orient_matrix_UB_13      -0.0264338000
_diffrn_orient_matrix_UB_21      -0.0137061000
_diffrn_orient_matrix_UB_22      0.0510544000
_diffrn_orient_matrix_UB_23      0.0368316000
_diffrn_orient_matrix_UB_31      0.0346902000
_diffrn_orient_matrix_UB_32      0.0323623000
_diffrn_orient_matrix_UB_33      -0.0213786000
_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  0.0218
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12698
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.171
_diffrn_reflns_theta_min         2.221
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91850
_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    1.327
_exptl_crystal_description       prism
_exptl_crystal_F_000             682
_exptl_crystal_preparation       273
_exptl_crystal_recrystallization_method 273
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0411P)^2^+0.3075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5745
_reflns_number_total             7643
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04144d2.cif
_cod_data_source_block           exp_9723
_cod_database_code               7709783
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C28 H25 Cl Co N5, F6P, 1[CHCl3]'
_shelx_estimated_absorpt_t_max   0.873
_shelx_estimated_absorpt_t_min   0.768
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C18(H18), C1(H1), C12(H12), C4(H4), C19(H19), C15(H15), C20(H20),
 C8(H8), C27(H27), C17(H17), C25(H25), C10(H10), C22(H22), C2(H2), C16(H16),
 C3(H3), C11(H11), C9(H9), C26(H26), C21(H21)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              75406
_shelx_hkl_checksum              15565
_shelx_fab_checksum              63901
_olex2_date_sample_data_collection 2019-04-19
_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 1.124
_oxdiff_exptl_absorpt_empirical_full_min 0.889