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_4106250
_publ_contact_author_address
;Department of Mathematical and Natural Sciences 
 Faculty of Education and Human Sciences
 Niigata University
 8050 Ikarashi Nino-cho 
 Niigata 950-2181
 Japan
;
_publ_contact_author_email       yagi@ed.niigata-u.ac.jp
_publ_contact_author_fax         81-25-262-7151
_publ_contact_author_name        'Associate Prof. YAGI Masayuki'
_publ_contact_author_phone       81-25-262-7151
_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
'(C29 H22 N6 O1 Ru 2+),(F6 P 1-)2, (H2 O), (C3 H6 O)'
_chemical_formula_sum            'C31 H30 F12 N6 O3 P2 Ru'
_chemical_formula_weight         925.61
_chemical_name_common            '[Ru(tpy)(PyNaph)(H2O)](PF6)2 - (H2O)(Me2CO)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Mon Jun 18 19:50:06 2007'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                102.158(5)
_cell_angle_beta                 91.087(6)
_cell_angle_gamma                97.925(1)
_cell_formula_units_Z            2
_cell_length_a                   8.8410(8)
_cell_length_b                   11.402(1)
_cell_length_c                   18.571(1)
_cell_measurement_reflns_used    464
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.8
_cell_volume                     1810.4(3)
_computing_cell_refinement       'RAPID-AUTO Ver. 1.60'
_computing_data_collection       'RAPID-AUTO Ver. 1.60'
_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 0.9201
_diffrn_measured_fraction_theta_max 0.9201
_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  0.035
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13796
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       platelet
_exptl_crystal_F_000             928.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.71
_refine_diff_density_min         -1.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     607
_refine_ls_number_reflns         7631
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.0407
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.09800(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                6406
_reflns_number_total             7631
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja2024228_si_003.cif
_cod_data_source_block           '[Ru(tpy)(PyNaph)(H2O)](PF6)2-(H2O)(Me2CO)'
_cod_original_cell_volume        1810.3(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C31 H30 F12 N6 O3 P2 Ru '
_cod_database_code               4106250