A new type of DNA 'light-switch': a dual photochemical sensor and metalating agent for duplex and G-quadruplex DNA
Erin Wachter; Brock S. Howerton; Emily C. Hall; Sean Parkin; Edith C. Glazer; Chem.Commun. 50 (2014) 311–; doi:10.1039/c3cc47269h

data_7110198
_publ_section_title
;
 A new type of DNA 'light-switch': a dual photochemical sensor and
 metalating agent for duplex and G-quadruplex DNA
;
_journal_name_full               Chem.Commun.
_journal_page_first              311
_journal_paper_doi               10.1039/c3cc47269h
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C43.18 H37.25 Cl2.86 F12 N8 O0.94 P2 Ru'
_chemical_formula_weight         1175.67
_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_creation_method           SHELXL-97
_cell_angle_alpha                81.255(8)
_cell_angle_beta                 89.146(8)
_cell_angle_gamma                72.459(7)
_cell_formula_units_Z            4
_cell_length_a                   17.115(2)
_cell_length_b                   17.367(2)
_cell_length_c                   17.373(2)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      67.99
_cell_measurement_theta_min      2.57
_cell_volume                     4863.9(10)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;                                                                               
SHELX-97 (Sheldrick, 2008) and local procedures                                 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'graded multilayer optics'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62989
_diffrn_reflns_theta_full        69.03
_diffrn_reflns_theta_max         69.03
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.482
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs in APEX2 (BrukerAXS, 2006)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             2362
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_platon_squeeze_details
'                                                                               '
_refine_diff_density_max         1.827
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1321
_refine_ls_number_reflns         17033
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0817
_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^)+(0.1598P)^2^+2.0234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2333
_refine_ls_wR_factor_ref         0.2575
_reflns_number_gt                11264
_reflns_number_total             17033
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc47269h.txt
_cod_data_source_block           x12355a-sr
_cod_database_code               7110198