Efficient hydrolytic cleavage of plasmid DNA by chloro-cobalt(ii) complexes based on sterically hindered pyridyl tripod tetraamine ligands: synthesis, crystal structure and DNA cleavage.
Massoud, Salah S.; Perkins, Richard S.; Louka, Febee R.; Xu, Wu; Le Roux, Anne; Dutercq, Quentin; Fischer, Roland C.; Mautner, Franz A.; Handa, Makoto; Hiraoka, Yuya; Kreft, Gabriel L.; Bortolotto, Tiago; Terenzi, Hernán; Dalton transactions (Cambridge, England : 2003) 43 (2014) 10086–10103; doi:10.1039/c4dt00615a

data_7030746
_publ_section_title
;
 Efficient hydrolytic cleavage of plasmid DNA by chloro-cobalt(ii)
 complexes based on sterically hindered pyridyl tripod tetraamine ligands:
 synthesis, crystal structure and DNA cleavage.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10086
_journal_page_last               10103
_journal_paper_doi               10.1039/c4dt00615a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C22 H20 Cl Co N4 1+, F6 P 1-, 0.20(H2 O)'
_chemical_formula_sum            'C22 H20.4 Cl Co F6 N4 O0.2 P'
_chemical_formula_weight         583.37
_chemical_name_common            '[Co(BPQA)Cl]PF6.(H2O)0.20'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 117.119(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9800(12)
_cell_length_b                   13.6286(14)
_cell_length_c                   14.0348(15)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.80
_cell_volume                     2380.0(5)
_computing_cell_refinement       'Bruker SAINT (1998)'
_computing_data_collection       'Bruker SMART (1998)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w-scans
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18052
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.8528
_exptl_absorpt_correction_T_min  0.7100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0539P)^2^+2.0329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                4593
_reflns_number_total             4839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00615a2.cif
_cod_data_source_block           s1923o
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7030743--7030746.cif.
;
_cod_original_cell_volume        2380.0(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C22 H20.40 Cl Co F6 N4 O0.20 P'
_cod_database_code               7030746