Pteridine Cleavage Facilitates DNA Photocleavage by Ru(II) Polypyridyl Compounds
Benjamin R. Williams; Shannon R. Dalton; Meredith Skiba; Sung Eun Kim; Allison Shatz; Patrick J. Carroll; Sharon J. Nieter Burgmayer; Inorganic Chemistry 51 (2012) 12669–12681; doi:10.1021/ic301219z

data_4331127
_publ_section_title
;
 Pteridine Cleavage Facilitates DNA Photocleavage by Ru(II) Polypyridyl
 Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12669
_journal_page_last               12681
_journal_paper_doi               10.1021/ic301219z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C73 H56 Cl3 F24 N21 O2 P4 Ru2'
_chemical_formula_weight         2147.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.010(3)
_cell_angle_beta                 106.559(2)
_cell_angle_gamma                103.733(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5301(9)
_cell_length_b                   17.2969(11)
_cell_length_c                   21.1287(14)
_cell_measurement_temperature    143(1)
_cell_volume                     4138.3(5)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            125441
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.505
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1155
_refine_ls_number_reflns         18809
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0903
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1513P)^2^+15.4207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2539
_refine_ls_wR_factor_ref         0.2914
_reflns_number_gt                13715
_reflns_number_total             18809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301219z_si_001.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4331127