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_7709782
_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         'C30 H25 Cl Co N5, F6 P'
_chemical_formula_sum            'C30 H25 Cl Co F6 N5 P'
_chemical_formula_weight         694.90
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.4902(2)
_cell_length_b                   14.7585(2)
_cell_length_c                   21.6101(2)
_cell_measurement_reflns_used    5004
_cell_measurement_temperature    273
_cell_measurement_theta_max      69.7550
_cell_measurement_theta_min      4.0910
_cell_volume                     5897.13(12)
_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 0.997
_diffrn_measured_fraction_theta_max 0.984
_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     40.00  67.00   1.00    2.46    --    0.00  38.00 150.00   27
  2  \w    -18.00   9.00   1.00    2.46    --    0.00  57.00   0.00   27
  3  \w    -22.00   4.00   1.00    2.46    --    0.00  38.00 150.00   26
  4  \w    -17.00  85.00   1.00    9.84    --   54.00 -77.00-180.00  102
  5  \w     32.00  64.00   1.00    9.84    --   54.00  57.00-180.00   32
  6  \w     61.00 111.00   1.00    9.84    --   54.00  38.00  60.00   50
  7  \w     69.00 150.00   1.00    9.84    --  108.00 178.00 -90.00   81
  8  \w    103.00 171.00   1.00    9.84    --  108.00 111.00-120.00   68
  9  \w    128.00 162.00   1.00    9.84    --  108.00  63.00-150.00   34
 10  \w     70.00  96.00   1.00    9.84    --  108.00-111.00 -30.00   26
 11  \w     36.00  61.00   1.00    9.84    --  108.00-111.00 -30.00   25
 12  \w     57.00 145.00   1.00    9.84    --  108.00 178.00   0.00   88
 13  \w    104.00 129.00   1.00    9.84    --  108.00 111.00 -90.00   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      -0.0310963000
_diffrn_orient_matrix_UB_12      0.0187604000
_diffrn_orient_matrix_UB_13      -0.0648851000
_diffrn_orient_matrix_UB_21      -0.0763120000
_diffrn_orient_matrix_UB_22      -0.0233470000
_diffrn_orient_matrix_UB_23      0.0237451000
_diffrn_orient_matrix_UB_31      -0.0119796000
_diffrn_orient_matrix_UB_32      0.1000050000
_diffrn_orient_matrix_UB_33      0.0176940000
_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  0.0300
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13963
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.931
_diffrn_reflns_theta_min         4.091
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           n/a
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    6.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58843
_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 yellowish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       prism
_exptl_crystal_F_000             2824
_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          0.3
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.00036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0383P)^2^+1.5166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4278
_reflns_number_total             5486
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04144d2.cif
_cod_data_source_block           exp_8808
_cod_database_code               7709782
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C30H25ClCoF6N5P
_shelx_estimated_absorpt_t_max   0.245
_shelx_estimated_absorpt_t_min   0.180
_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:
 C13(H13A,H13B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C4(H4), C28(H28), C1(H1), C15(H15), C19(H19), C27(H27),
 C16(H16), C18(H18), C9(H9), C17(H17), C11(H11), C2(H2), C3(H3), C21(H21),
 C26(H26), C20(H20), C10(H10), C24(H24), C23(H23)
;
_shelx_res_checksum              17904
_shelx_hkl_checksum              44120
_olex2_date_sample_data_collection 2018-09-06
_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 1.524
_oxdiff_exptl_absorpt_empirical_full_min 0.785