Strong in vitro and vivo cytotoxicity of three new cobalt(II) complexes with 8-methoxyquinoline
Wang, Yu-Feng; Tang, Ji-Xia; Mo, Zaiyong; Li, Juan; Liang, Fu-Pei; Zou, Hua-Hong; Dalton Transactions  (2022) –; doi:10.1039/D2DT01310J

data_7710302
_publ_section_title
;
 Strong in vitro and vivo cytotoxicity of three new cobalt(II) complexes
 with 8-methoxyquinoline
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01310J
_journal_year                    2022
_chemical_formula_moiety         'C20 H18 Co I2 N2 O2'
_chemical_formula_sum            'C20 H18 Co I2 N2 O2'
_chemical_formula_weight         631.09
_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             2022-05-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-05-19 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                74.391(4)
_cell_angle_beta                 88.386(3)
_cell_angle_gamma                77.493(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8982(3)
_cell_length_b                   11.2700(7)
_cell_length_c                   12.5221(5)
_cell_measurement_reflns_used    10453
_cell_measurement_temperature    300.99(10)
_cell_measurement_theta_max      29.7830
_cell_measurement_theta_min      1.9280
_cell_volume                     1047.51(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    -74.00  11.00   0.50    0.42    --   -1.74 -47.00  87.00  170
  2  \w    -15.00  71.00   0.50    0.42    --   -1.74  47.00-123.00  172
  3  \w    -14.00  38.00   0.50    0.42    --    4.16 -99.00  30.00  104
  4  \w    -14.00  38.00   0.50    0.42    --    4.16 -99.00  90.00  104
  5  \w    -11.00  77.00   0.50    0.42    --    4.16  57.00  30.00  176
  6  \w    -14.00  38.00   0.50    0.42    --    4.16 -99.00-120.00  104
  7  \w    -18.00  77.00   0.50    0.42    --    4.16  77.00 -60.00  190
  8  \w    -70.00 -43.00   0.50    0.42    --    4.16 -19.00 -30.00   54
  9  \w    -14.00  38.00   0.50    0.42    --    4.16 -99.00-180.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0779866000
_diffrn_orient_matrix_UB_12      0.0239561000
_diffrn_orient_matrix_UB_13      -0.0327522000
_diffrn_orient_matrix_UB_21      -0.0066435000
_diffrn_orient_matrix_UB_22      0.0595109000
_diffrn_orient_matrix_UB_23      0.0106816000
_diffrn_orient_matrix_UB_31      0.0484200000
_diffrn_orient_matrix_UB_32      0.0191296000
_diffrn_orient_matrix_UB_33      -0.0477042000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18911
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.922
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.783
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0218
_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^)+(0.0213P)^2^+0.4963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3231
_reflns_number_total             3694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01310j2.cif
_cod_data_source_block           l-lj-01-300k
_cod_database_code               7710302
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C15(H15), C1(H1), C19(H19), C13(H13), C3(H3), C14(H14), C18(H18),
 C2(H2), C6(H6), C8(H8), C7(H7)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              44619
_shelx_hkl_checksum              15146
_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 1.532
_oxdiff_exptl_absorpt_empirical_full_min 0.659