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_7110199
_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_moiety
;
C40 H30 N8 Ru, 2(F6 P), 0.89(C H2 Cl2)
;
_chemical_formula_sum            'C40.89 H31.78 Cl1.78 F12 N8 P2 Ru'
_chemical_formula_weight         1089.40
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 102.636(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.5892(4)
_cell_length_b                   38.7805(10)
_cell_length_c                   15.4066(4)
_cell_measurement_reflns_used    9301
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.97
_cell_measurement_theta_min      3.31
_cell_volume                     8505.6(4)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2006)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELX (Sheldrick, 2008) and local procedures'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            99883
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.256
_diffrn_reflns_theta_min         3.104
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    5.590
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2013) & XABS2 (Parkin, Moezzi & Hope, 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       shard
_exptl_crystal_F_000             4363.4
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.381
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1195
_refine_ls_number_reflns         15055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+39.2807P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13603
_reflns_number_total             15055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc47269h.txt
_cod_data_source_block           x13115
_cod_original_formula_sum
;
C40.89 H31.78 Cl1.78 F12 N8 P2 Ru
;
_cod_database_code               7110199
_shelx_estimated_absorpt_t_min   0.553
_shelx_estimated_absorpt_t_max   0.850
_shelxl_version_number           2013-2
_shelx_res_checksum              86639
_shelx_hkl_checksum              3113