Mixed ligand cobalt(II) picolinate complexes: synthesis, characterization, DNA binding and photocleavage.
Kawade, Vitthal A.; Kumbhar, Anupa A.; Kumbhar, Avinash S.; Näther, Christian; Erxleben, Andrea; Sonawane, Uddhavesh B.; Joshi, Rajendra R.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 639–650; doi:10.1039/c0dt01078b

data_7014702
_publ_section_title
;
 Mixed ligand cobalt(II) picolinate complexes: synthesis,
 characterization, DNA binding and photocleavage.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              639
_journal_page_last               650
_journal_paper_doi               10.1039/c0dt01078b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C30 H18 Co N6 O4'
_chemical_formula_weight         585.43
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.0172(13)
_cell_length_b                   17.3052(11)
_cell_length_c                   14.1228(7)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      8
_cell_volume                     5869.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36615
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
N: No S.U.'s (esd) on observed/calculated parameters.
N: Number of moved primary input atoms: .................................. 59
N: Number of Ignored Lines on INPUT ...................................... 2
of which blank in column 1 ..................................... 2
N: Total Potential Solvent Accessible Void Vol .................. 1049.8 Ang^3
N: Electron Count / Cell = 78 - To be included in D(calc), F000 & Mol.Wght.
;
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+22.5874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                3925
_reflns_number_total             5090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01078B.TXT
_cod_data_source_block           cppza
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7014702