Selective DNA Strand Scission with Binuclear Copper Complexes: Implications for an Active Cu2-O2 Species
Sunita Thyagarajan; Narasimha N. Murthy; Amy A. Narducci Sarjeant; Kenneth D. Karlin; Steve E. Rokita; Journal of the American Chemical Society 128 (2006) 7003–7008; doi:10.1021/ja061014t

data_4110621
_publ_section_title
;
 Selective DNA Strand Scission with Binuclear Copper Complexes:
 Implications for an Active Cu2-O2 Species
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7003
_journal_page_last               7008
_journal_paper_doi               10.1021/ja061014t
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C32 H48 Cl4 Cu2 N6 O20'
_chemical_formula_weight         1105.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Thu Dec 04 11:22:39 2003'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.767(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.6989(11)
_cell_length_b                   13.5530(12)
_cell_length_c                   11.3397(10)
_cell_measurement_theta_max      32.9489
_cell_measurement_theta_min      3.9282
_cell_volume                     2284.4(3)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_publication_material  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_refinement  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' omega scans'
_diffrn_orient_matrix_UB_11      0.0086024433
_diffrn_orient_matrix_UB_12      -0.0165017392
_diffrn_orient_matrix_UB_13      0.0444784243
_diffrn_orient_matrix_UB_21      0.0262302439
_diffrn_orient_matrix_UB_22      -0.0446265612
_diffrn_orient_matrix_UB_23      -0.0092823343
_diffrn_orient_matrix_UB_31      0.0600187267
_diffrn_orient_matrix_UB_32      0.0217981151
_diffrn_orient_matrix_UB_33      0.0145798946
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16018
_diffrn_reflns_resolution_max    0.65
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         4.38
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.24398
_exptl_absorpt_correction_T_max  0.83183
_exptl_absorpt_correction_T_min  0.63552
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.30596
_exptl_crystal_size_mid          0.20284
_exptl_crystal_size_min          0.03718
_refine_diff_density_max         1.325
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+11.9072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                4396
_reflns_number_total             5636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061014tsi20060221_030110.cif
_cod_data_source_block           cc
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4110621
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_jhu_your_name_here              'Dr. Amy A Sarjeant'
_jhu_your_lab_here               'NCB 240'
_jhu_your_phone_number_here      x6-8569
_jhu_your_email_here             xray@jhu.edu
_jhu_institutional_source        'Karlin Group'
_jhu_submitting_scientist        'NN Murthy'
_jhu_scientist_phone             6-6161
_jhu_scientist_email             nnmurthy@jhu.edu
_jhu_identifying_number          x0016
_jhu_xray_labbook                18
_jhu_crystalization_labbook      NM03-1
_jhu_crystalization_solvent      'Methanol, Ether'
_jhu_crystalization_method       Evaporation
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              3