Stoichiometric Photoisomerization of Mononuclear Ruthenium(II) Monoaquo Complexes Controlling Redox Properties and Water Oxidation Catalysis
Hirosato Yamazaki; Tomoya Hakamata; Manabu Komi; Masayuki Yagi; Journal of the American Chemical Society 133 (2011) 8846–8849; doi:10.1021/ja2024228

data_4106249
_publ_contact_author_address
;Department of Materials Science and Technology, 
 Faculty of Engineering, Niigata University
 8050 Ikarashi Nino-cho, Niigata 950-2181, Japan
;
_publ_contact_author_email       yagi@eng.niigata-u.ac.jp
_publ_contact_author_fax         81-25-262-6790
_publ_contact_author_name        'Prof. YAGI Masayuki'
_publ_contact_author_phone       81-25-262-6790
_publ_section_title
;
 Stoichiometric Photoisomerization of Mononuclear Ruthenium(II) Monoaquo
 Complexes Controlling Redox Properties and Water Oxidation Catalysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8846
_journal_page_last               8849
_journal_paper_doi               10.1021/ja2024228
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         '(C28 H22 N6 O Ru 2+), (F6 P 1-)2, 2(H2 O)'
_chemical_formula_sum            'C28 H26 F12 N6 O3 P2 Ru'
_chemical_formula_weight         885.55
_chemical_name_common            '[Ru(pynaph)(tpy)(H2O)](PF6)2.2(H2O)'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Sun Oct 25 13:44:51 2009'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.7051(7)
_cell_length_b                   21.177(2)
_cell_length_c                   37.004(3)
_cell_measurement_reflns_used    361
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      0.6
_cell_volume                     6821.6(10)
_computing_cell_refinement       'RAPID-AUTO Ver. 1.06'
_computing_data_collection       'RAPID-AUTO Ver. 1.06'
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8623
_diffrn_measured_fraction_theta_max 0.8623
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            35189
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3536.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.89
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5577
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.0016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.12000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2816
_reflns_number_gt                2832
_reflns_number_total             5577
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja2024228_si_002.cif
_cod_data_source_block           '[Ru(pynaph)(tpy)(H2O)](PF6)2.2(H2O)'
_cod_original_cell_volume        6821.5(9)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C28 H26 F12 N6 O3 P2 Ru '
_cod_database_code               4106249