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_4107984
_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 H26 N6 O8 Ru'
_chemical_formula_sum            'C40 H26 N6 O8 Ru'
_chemical_formula_weight         819.74
_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                 108.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.149(2)
_cell_length_b                   16.232(3)
_cell_length_c                   17.971(4)
_cell_measurement_reflns_used    9535
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.60
_cell_volume                     3367.6(13)
_computing_cell_refinement       'Bruker SAINT v7.33A'
_computing_data_collection       'Bruker APEX-II v2.1'
_computing_data_reduction        'Bruker SAINT v7.33A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       \w/2\q-scans
_diffrn_radiation_monochromator  'channel-cut Si-<111> crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42597
_diffrn_reflns_theta_full        31.17
_diffrn_reflns_theta_max         31.17
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.9190
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sheldrik, 2007'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0315P)^2^+1.4217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                7019
_reflns_number_total             8372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja801823f-file004.cif
_cod_data_source_block           omer
_cod_original_cell_volume        3367.6(12)
_cod_original_sg_symbol_H-M      'P 1 21/c 1'
_cod_database_code               4107984