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_7710301
_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 Br2 Co N2 O2'
_chemical_formula_sum            'C20 H18 Br2 Co N2 O2'
_chemical_formula_weight         537.11
_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     iterative
_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                80.313(3)
_cell_angle_beta                 75.682(3)
_cell_angle_gamma                67.038(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7025(3)
_cell_length_b                   9.6198(3)
_cell_length_c                   14.7802(5)
_cell_measurement_reflns_used    3766
_cell_measurement_temperature    300.81(10)
_cell_measurement_theta_max      30.2760
_cell_measurement_theta_min      2.2920
_cell_volume                     973.89(7)
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.81(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  73.00   0.50    1.50    --   -1.58  19.00 -60.00   86
  2  \w    -14.00  32.00   0.50    1.50    --   -1.58 -99.00 -30.00   92
  3  \w    -11.00  65.00   0.50    1.50    --   -1.58  37.00-180.00  152
  4  \w     42.00  73.00   0.50    1.50    --    4.16  37.00 -60.00   62
  5  \w     21.00  48.00   0.50    1.50    --    4.16  19.00  60.00   54
  6  \w    -17.00  71.00   0.50    1.50    --   -1.74  57.00  60.00  176
  7  \w    -70.00 -45.00   0.50    1.50    --    4.16 -19.00 -30.00   50
;
_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      -0.0859827000
_diffrn_orient_matrix_UB_12      -0.0018843000
_diffrn_orient_matrix_UB_13      -0.0081601000
_diffrn_orient_matrix_UB_21      -0.0048416000
_diffrn_orient_matrix_UB_22      -0.0509824000
_diffrn_orient_matrix_UB_23      0.0403952000
_diffrn_orient_matrix_UB_31      -0.0548008000
_diffrn_orient_matrix_UB_32      0.0620608000
_diffrn_orient_matrix_UB_33      0.0277610000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.1110
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9958
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.307
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54402
_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    1.832
_exptl_crystal_description       block
_exptl_crystal_F_000             530
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0362P)^2^+0.1416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2718
_reflns_number_total             3442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01310j2.cif
_cod_data_source_block           l-lj-02-300k
_cod_database_code               7710301
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.83
_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:
 C8(H8), C15(H15), C6(H6), C13(H13), C14(H14), C20(H20), C3(H3), C2(H2),
 C18(H18), C19(H19), C7(H7), C1(H1)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              98581
_shelx_hkl_checksum              69162
_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 1.674
_oxdiff_exptl_absorpt_empirical_full_min 0.716