Triiodide Quenching of Ruthenium MLCT Excited State in Solution and on TiO2Surfaces: An Alternate Pathway for Charge Recombination
Clark, Christopher C.; Marton, Andras; Srinivasan, Ramya; Narducci Sarjeant, Amy A.; Meyer, Gerald J.; Inorganic Chemistry 45 (2006) 4728–4734; doi:10.1021/ic060246q

data_4332326
_publ_section_title
;
 Triiodide Quenching of Ruthenium MLCT Excited State in Solution and on
 TiO2Surfaces:&#x00A0; An Alternate Pathway for Charge Recombination
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4728
_journal_page_last               4734
_journal_paper_doi               10.1021/ic060246q
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C36 H32 N6 O4 Ru, 2(I3)'
_chemical_formula_sum            'C36 H32 I6 N6 O4 Ru'
_chemical_formula_weight         1475.15
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Wed Oct 26 15:52:51 2005'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.967(11)
_cell_angle_beta                 84.388(12)
_cell_angle_gamma                84.775(14)
_cell_formula_units_Z            2
_cell_length_a                   11.132(2)
_cell_length_b                   12.4849(19)
_cell_length_c                   16.0516(19)
_cell_measurement_reflns_used    1913
_cell_measurement_temperature    110
_cell_measurement_theta_max      18.95
_cell_measurement_theta_min      2.08
_cell_volume                     2210.9(6)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_publication_material  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_refinement  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 15.9890
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' omega scans'
_diffrn_orient_matrix_UB_11      -0.0096052655
_diffrn_orient_matrix_UB_12      0.0516663924
_diffrn_orient_matrix_UB_13      0.0149793069
_diffrn_orient_matrix_UB_21      -0.0569212069
_diffrn_orient_matrix_UB_22      -0.0207786266
_diffrn_orient_matrix_UB_23      0.0124039825
_diffrn_orient_matrix_UB_31      0.0283113434
_diffrn_orient_matrix_UB_32      -0.0123984587
_diffrn_orient_matrix_UB_33      0.0399174549
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22249
_diffrn_reflns_resolution_max    0.80
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.78
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  50
_exptl_absorpt_coefficient_mu    4.58691
_exptl_absorpt_correction_T_max  0.85352
_exptl_absorpt_correction_T_min  0.66366
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr  1 2005,17:53:34)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.06674
_exptl_crystal_size_mid          0.04296
_exptl_crystal_size_min          0.01172
_refine_diff_density_max         2.298
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0836P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                5388
_reflns_number_total             8988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060246qsup1.cif
_cod_data_source_block           Ru-i3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2210.8(6)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4332326
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr  1 2005,17:53:34)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr  1 2005,17:53:34)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr  1 2005,17:53:34)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr  1 2005,17:53:34)
;
_cell_measurement_resolution_max 1.09
_jhu_your_name_here              'Dr. Amy A Sarjeant'
_jhu_your_lab_here               'NCB 240'
_jhu_your_phone_number_here      x6-8569
_jhu_your_email_here             xray@jhu.edu
_jhu_institutional_source        'Meyer Lab'
_jhu_submitting_scientist        'Andras Marton'
_jhu_scientist_phone             x6-6825
_jhu_scientist_email             am@jhu.edu
_jhu_identifying_number          x0174
_jhu_xray_labbook                118
_jhu_crystalization_labbook
;
;
_jhu_crystalization_solvent      'Acetonitrile, Methylene Chloride, Ether'
_jhu_crystalization_method
;
;
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              2