A Ru(II) Bis-terpyridine-like Complex that Catalyzes Water Oxidation: The Influence of Steric Strain
Nattawut Kaveevivitchai; Lars Kohler; Ruifa Zong; Maya El Ojaimi; Nirja Mehta; Randolph P. Thummel; Inorganic Chemistry 52 (2013) 10615–10622; doi:10.1021/ic4016383

data_4336076
_publ_contact_author_address
;
Department of Chemistry
University of Houston
Houston, TX 77204-5003
;
_publ_section_title
;
 A Ru(II) Bis-terpyridine-like Complex that Catalyzes Water Oxidation: The
 Influence of Steric Strain
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10615
_journal_page_last               10622
_journal_paper_doi               10.1021/ic4016383
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'C36 H24 N6 Ru 2+, 2 (F6 P -), C7 H8, C3 H6 O'
_chemical_formula_sum            'C46 H38 F12 N6 O P2 Ru'
_chemical_formula_weight         1081.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.768(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8235(2)
_cell_length_b                   13.1861(3)
_cell_length_c                   18.6756(4)
_cell_measurement_reflns_used    8093
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      66.58
_cell_measurement_theta_min      2.37
_cell_volume                     2168.16(8)
_computing_cell_refinement       'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX2 v1.0-27 (Bruker-Nonius, 2005)'
_computing_data_reduction        'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_structure_refinement  'SHELXL v6.12 (G.M. Sheldrick, 2001)'
_computing_structure_solution    'SHELXS v6.12 (G.M. Sheldrick, 2001)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX II DUO CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14218
_diffrn_reflns_theta_full        66.58
_diffrn_reflns_theta_max         66.58
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    4.496
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SAINT v7.12A'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       plate
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.037(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         6066
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+4.3042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                5881
_reflns_number_total             6066
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic4016383_si_002_2.cif
_cod_data_source_block           k1338cu
_cod_database_code               4336076