Cobalt(ii) terpyridine complexes: synthesis, characterization, antiproliferative activity and molecular docking with proteins and DNA
Chen, Min; Sun, Dameng; Li, Jiahe; Wang, Zhiyuan; Liu, Hongming; Pan, Lixia; Chen, Hailan; Ma, Zhen; New Journal of Chemistry 47 (2023) 18785–18793; doi:10.1039/D3NJ03445C

data_7062726
_publ_section_title
;
 Cobalt(ii) terpyridine complexes: synthesis, characterization,
 antiproliferative activity and molecular docking with proteins and DNA
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18785
_journal_page_last               18793
_journal_paper_doi               10.1039/D3NJ03445C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C44 H34 Co N6 O2, 2(Cl)'
_chemical_formula_sum            'C44 H34 Cl2 Co N6 O2'
_chemical_formula_weight         808.60
_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             2022-03-24
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-07-21 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                106.16(3)
_cell_angle_beta                 94.85(3)
_cell_angle_gamma                97.02(3)
_cell_formula_units_Z            2
_cell_length_a                   10.725(2)
_cell_length_b                   11.525(2)
_cell_length_c                   19.766(4)
_cell_measurement_reflns_used    11110
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.4020
_cell_measurement_theta_min      3.6800
_cell_volume                     2311.0(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_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, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24031
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.525
_diffrn_reflns_theta_min         2.877
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74437
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.855
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         10726
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0647
_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^)+(0.1213P)^2^+0.4682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7891
_reflns_number_total             10726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03445c2.cif
_cod_data_source_block           e
_cod_depositor_comments
'Adding full bibliography for 7062723--7062728.cif.'
_cod_database_code               7062726
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.944
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C41 \\sim O2A-C41
 with sigma of 0.02
 O2-C44 \\sim O2A-C44A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2A \\sim C41 \\sim C44A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O2 \\sim C41 \\sim C44: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C44A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
4. Rigid body (RIGU) restrains
 O2, C41, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O2A, C41, C44A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(O2A)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(O2)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C29(H29), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37),
 C39(H39), C40(H40), C42(H42), C43(H43)
6.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C44(H44A,H44B,H44C), C44A(H44D,H44E,H44F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              13568
_shelx_fab_checksum              95538
_olex2_submission_special_instructions 'No special instructions were received'