Highly active and tunable catalysts for O2 evolution from water based on mononuclear ruthenium(II) monoaquo complexes.
Yagi, Masayuki; Tajima, Syouhei; Komi, Manabu; Yamazaki, Hirosato; Dalton transactions (Cambridge, England : 2003) 40 (2011) 3802–3804; doi:10.1039/c0dt01826k

data_7015689
_publ_section_title
;
 Highly active and tunable catalysts for O2 evolution from water based
 on mononuclear ruthenium(II) monoaquo complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3802
_journal_page_last               3804
_journal_paper_doi               10.1039/c0dt01826k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'(C27 H25 N5 O2 Ru 3+), (N O3 1-)2, 2.5(H2 O)'
_chemical_formula_sum            'C27 H30 N7 O10.5 Ru'
_chemical_formula_weight         721.64
_chemical_name_common            '(Ru(EtOtpy)(bpy)(H2O))(NO3)2 - 2.5(H2O)'
_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
_cell_angle_alpha                91.808(5)
_cell_angle_beta                 102.944(5)
_cell_angle_gamma                115.411(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0976(7)
_cell_length_b                   11.4129(7)
_cell_length_c                   13.8155(8)
_cell_measurement_reflns_used    431
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     1524.08(17)
_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 0.9268
_diffrn_measured_fraction_theta_max 0.9268
_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  0.038
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12187
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             738.00
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.20
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6474
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0793
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.07800(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                5787
_reflns_number_total             6474
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c0dt01826k.txt
_cod_data_source_block           '[Ru(EtOtpy)(bpy)(H2O)](NO3)2-2.5(H2O)'
_cod_original_cell_volume        1524.1(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C27 H30 N7 O10.50 Ru '
_cod_database_code               7015689