Photosensitization of Ruthenium Nitrosyls to Red Light with an Isoelectronic Series of Heavy-Atom Chromophores: Experimental and Density Functional Theory Studies on the Effects of O-, S- and Se-Substituted Coordinated Dyes
Michael J. Rose; Pradip K. Mascharak; Inorganic Chemistry 48 (2009) 6904–6917; doi:10.1021/ic900899j

data_4302778
_publ_contact_author_address
;
Department of Chemistry and Biochemistry,
University of California, Santa Cruz,
1156 High Street,
Santa Cruz, CA 95064
USA
;
_publ_contact_author_email       pradip@chemsitry.ucsc.edu
_publ_contact_author_fax         '+1 831 459 2935'
_publ_contact_author_name        'Pradip Mascharak'
_publ_contact_author_phone       '+1 831 459 4251'
_publ_section_title
;
Photosensitization of Ruthenium Nitrosyls to Red Light with an
Isoelectronic Series of Heavy-Atom Chromophores: Experimental and Density
Functional Theory Studies on the Effects of O-, S- and Se-Substituted
Coordinated Dyes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6904
_journal_page_last               6917
_journal_paper_doi               10.1021/ic900899j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '2(C28 H20 Cl N5 O5 Ru), (C3 H7 N O)'
_chemical_formula_sum            'C29.5 H23.5 Cl N5.5 O5.5 Ru'
_chemical_formula_weight         679.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.614(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.212(2)
_cell_length_b                   23.147(3)
_cell_length_c                   14.423(2)
_cell_measurement_reflns_used    7017
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.60
_cell_measurement_theta_min      2.51
_cell_volume                     5406.7(12)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX-II v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48102
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_correction_T_min  0.8671
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Sheldrick, 2007'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.648
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         11042
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+5.6023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                7733
_reflns_number_total             11042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900899j_si_002_1.cif
_cod_data_source_block           OMe-Cl
_cod_original_cell_volume        5406.8(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C29.50 H23.50 Cl N5.50 O5.50 Ru'
_cod_database_code               4302778