Impact of Photosensitizing Multilayered Structure on Ruthenium(II)-Dye-Sensitized TiO<sub>2</sub>-Nanoparticle Photocatalysts.
Furugori, Sogo; Kobayashi, Atsushi; Watanabe, Ayako; Yoshida, Masaki; Kato, Masako; ACS omega 2 (2017) 3901–3912; doi:10.1021/acsomega.7b00566

data_4516881
_publ_section_title
;
 Impact of Photosensitizing Multilayered Structure on
 Ruthenium(II)-Dye-Sensitized TiO<sub>2</sub>-Nanoparticle Photocatalysts.
;
_journal_issue                   7
_journal_name_full               'ACS omega'
_journal_page_first              3901
_journal_page_last               3912
_journal_paper_doi               10.1021/acsomega.7b00566
_journal_volume                  2
_journal_year                    2017
_chemical_formula_moiety         'C30 H50 N6 O29 P6 Ru'
_chemical_formula_sum            'C30 H50 N6 O29 P6 Ru'
_chemical_formula_weight         1245.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.0831(17)
_cell_angle_beta                 96.7463(18)
_cell_angle_gamma                117.036(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5528(3)
_cell_length_b                   12.6752(3)
_cell_length_c                   20.7463(4)
_cell_measurement_reflns_used    16954
_cell_measurement_temperature    150
_cell_measurement_theta_max      74.13
_cell_measurement_theta_min      4.15
_cell_volume                     2633.08(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33023
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.996
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.965
_exptl_absorpt_correction_T_max  0.10034
_exptl_absorpt_correction_T_min  0.02328
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1276.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.010
_exptl_crystal_size_rad          0.050
_refine_diff_density_max         2.02
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     694
_refine_ls_number_reflns         9153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1740P)^2^+2.7350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2273
_refine_ls_wR_factor_ref         0.2383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7737
_reflns_number_total             9153
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ao7b00566_si_002.cif
_cod_data_source_block           RuP6
_cod_database_code               4516881
_shelxl_version_number           2014-3
_shelx_res_checksum              93195
_shelx_hkl_checksum              95244