Nuclease activity and interaction studies of unsymmetrical binuclear Ni(ii) complexes with CT-DNA and BSA.
Poornima, S.; Gunasekaran, K.; Kandaswamy, M.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16361–16371; doi:10.1039/c4dt01744g

data_7036130
_publ_section_title
;
 Nuclease activity and interaction studies of unsymmetrical binuclear
 Ni(ii) complexes with CT-DNA and BSA.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16361
_journal_page_last               16371
_journal_paper_doi               10.1039/c4dt01744g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C31 H32 Cl2 N6 Ni2 O12'
_chemical_formula_weight         868.95
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccx8bp5
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-24 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                83.514(6)
_cell_angle_beta                 74.551(5)
_cell_angle_gamma                66.440(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9661(10)
_cell_length_b                   11.2627(12)
_cell_length_c                   17.8079(19)
_cell_measurement_reflns_used    8909
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.20
_cell_volume                     1766.0(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2008)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker smart apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32297
_diffrn_reflns_theta_full        28.61
_diffrn_reflns_theta_max         28.61
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.7826
_exptl_absorpt_correction_T_min  0.7288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         8909
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+1.6688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                6948
_reflns_number_total             8909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01744g1.cif
_cod_data_source_block           poornima
_cod_depositor_comments          'Adding full bibliography for 7036130.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7036130