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_7062724
_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         'C42 H25 Co I2 N6, 2(Cl), 3(H2 O), 5.5[H2O]'
_chemical_formula_sum            'C42 H34 Cl2 Co I2 N6 O3'
_chemical_formula_weight         1054.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-14
_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                90
_cell_angle_beta                 92.850(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.5178(9)
_cell_length_b                   14.7305(9)
_cell_length_c                   37.360(2)
_cell_measurement_reflns_used    10542
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.7580
_cell_measurement_theta_min      3.2370
_cell_volume                     9079.0(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      298
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            25664
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.420
_diffrn_reflns_theta_min         3.249
_exptl_absorpt_coefficient_mu    1.898
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65857
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         10781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0635
_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^)+(0.0820P)^2^+34.0193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7964
_reflns_number_total             10781
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03445c2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7062723--7062728.cif.'
_cod_original_cell_volume        9079.1(9)
_cod_database_code               7062724
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.804
_shelx_estimated_absorpt_t_min   0.703
_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.a Riding coordinates:
 O2(H2A,H2B), O4(H4A,H4B), O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C34(H34), C2(H2), C19(H19), C37(H37), C22(H22), C24(H24), C26(H26),
 C28(H28), C35(H35), C13(H13), C39(H39), C5(H5), C38(H38), C42(H42), C21(H21),
 C11(H11), C23(H23), C3(H3), C25(H25), C27(H27), C29(H29), C15(H15), C31(H31),
 C33(H33), C17(H17), C9(H9), C41(H41)
2.c Fitted hexagon refined as free rotating group:
 C18(C34,C2,C7,C19,C37), C30(C35,C13,C10,C39,C5)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 444 electrons were 
found in a volume of 1584\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
5.5[H2O] per Asymmetric Unit 
which account for 440 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              43566
_shelx_fab_checksum              13406
_olex2_submission_special_instructions 'No special instructions were received'