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_4107982
_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         ' C32 H22 N6 O6 Ru, H2 O'
_chemical_formula_sum            'C32 H24 N6 O7 Ru'
_chemical_formula_weight         705.64
_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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.0570(10)
_cell_angle_beta                 71.3960(10)
_cell_angle_gamma                69.1370(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0845(5)
_cell_length_b                   10.7797(6)
_cell_length_c                   15.0195(8)
_cell_measurement_reflns_used    7213
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.9
_cell_measurement_theta_min      2.96
_cell_volume                     1430.94(13)
_computing_cell_refinement       'SAINT 7.16 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       \w
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24892
_diffrn_reflns_theta_full        32.20
_diffrn_reflns_theta_max         32.20
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_correction_T_min  0.8769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       needle
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         9957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.4453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                8133
_reflns_number_total             9957
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja801823f-file002.cif
_cod_data_source_block           cb41
_cod_database_code               4107982