Cobalt(ii) 8-hydroxyquinoline complexes: structure, cytotoxicity and action mechanism
Zhang, Hai-Rong; Huang, Ke-Bin; Chen, Zhen-Feng; Liu, Yan-Cheng; Liu, You-Nian; Meng, Ting; Qin, Qi-Pin; Zou, Bi-Qun; Liang, Hong; Med. Chem. Commun. 7 (2016) 806–; doi:10.1039/C6MD00073H

data_7118952
_publ_section_title
;
 Cobalt(ii) 8-hydroxyquinoline complexes: structure, cytotoxicity and
 action mechanism
;
_journal_issue                   5
_journal_name_full               'Med. Chem. Commun.'
_journal_page_first              806
_journal_paper_doi               10.1039/C6MD00073H
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety
'C28 H24 Co N6 O2, 0.13(C16 O16), 0.5(C4), 0.25(O)'
_chemical_formula_sum            'C32 H24 Co N6 O4.25'
_chemical_formula_weight         619.50
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           126
_space_group_name_Hall           '-P 4a 2bc'
_space_group_name_H-M_alt        'P 4/n n c'
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-11-24
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-11-24 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.9171(8)
_cell_length_b                   17.9171(8)
_cell_length_c                   17.1784(8)
_cell_measurement_reflns_used    2215
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7686
_cell_measurement_theta_min      2.8571
_cell_volume                     5514.7(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
  1 omega  -38.00   50.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6216   57.0000  150.0000 176

  2 omega  -59.00  -18.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6216  101.0000  123.0000 82

  3 omega   21.00   47.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7935  -19.0000   60.0000 52
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0361054000
_diffrn_orient_matrix_UB_12      0.0109979000
_diffrn_orient_matrix_UB_13      -0.0123692000
_diffrn_orient_matrix_UB_21      0.0143474000
_diffrn_orient_matrix_UB_22      0.0084521000
_diffrn_orient_matrix_UB_23      -0.0374238000
_diffrn_orient_matrix_UB_31      -0.0074646000
_diffrn_orient_matrix_UB_32      -0.0370387000
_diffrn_orient_matrix_UB_33      -0.0122248000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15194
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.87
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.737
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.095
_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     199
_refine_ls_number_reflns         2779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1315P)^2^+11.8995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2405
_refine_ls_wR_factor_ref         0.2728
_reflns_number_gt                1686
_reflns_number_total             2779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6md00073h2.cif
_cod_data_source_block           czf-zhr-n-co02-1001
_cod_depositor_comments
'Adding full bibliography for 7118950--7118952.cif.'
_cod_original_cell_volume        5514.6(4)
_cod_database_code               7118952
_reflns_odcompleteness_completeness 97.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2AA(H2AA), C7AA(H7AA), C5(H5), C6(H6), C1AA(H1AA), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14)
2.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
;
_olex2_submission_special_instructions 'No special instructions were received'