Sensitization of Ruthenium Nitrosyls to Visible Light via Direct Coordination of the Dye Resorufin: Trackable NO Donors for Light-Triggered NO Delivery to Cellular Targets
Michael J. Rose; Nicole L. Fry; Rebecca Marlow; Lindsay Hinck; Pradip K. Mascharak; Journal of the American Chemical Society 130 (2008) 8834–8846; doi:10.1021/ja801823f

data_4107983
_publ_contact_author_address     '243 PSB'
_publ_contact_author_email       rose@chemistry.ucsc.edu
_publ_contact_author_name        'Michael Rose'
_publ_contact_author_phone       9-4605
_publ_section_title
;
 Sensitization of Ruthenium Nitrosyls to Visible Light via Direct
 Coordination of the Dye Resorufin: Trackable NO Donors for
 Light-Triggered NO Delivery to Cellular Targets
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8834
_journal_page_last               8846
_journal_paper_doi               10.1021/ja801823f
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C40 H36 N6 O6 Ru, C H Cl3'
_chemical_formula_sum            'C41 H27 Cl3 N6 O6 Ru'
_chemical_formula_weight         907.11
_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                 113.3170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3639(14)
_cell_length_b                   17.278(2)
_cell_length_c                   18.019(2)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.36
_cell_volume                     3534.9(7)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX-II v2.1'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       \w/2\q-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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31246
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.9505
_exptl_absorpt_correction_T_min  0.8380
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       plate
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.125
_refine_diff_density_min         -2.157
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0874
_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^)+(0.1746P)^2^+21.0340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2631
_refine_ls_wR_factor_ref         0.2811
_reflns_number_gt                5503
_reflns_number_total             7259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja801823f-file003.cif
_cod_data_source_block           qresf
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4107983