Water Oxidation Catalyzed by Mononuclear Ruthenium Complexes with a 2,2'-Bipyridine-6,6'-dicarboxylate (bda) Ligand: How Ligand Environment Influences the Catalytic Behavior.
Staehle, Robert; Tong, Lianpeng; Wang, Lei; Duan, Lele; Fischer, Andreas; Ahlquist, Mårten S G; Sun, Licheng; Rau, Sven; Inorganic chemistry 53 (2014) 1307–1319; doi:10.1021/ic401701z

data_4337405
_publ_section_title
;
 Water Oxidation Catalyzed by Mononuclear Ruthenium Complexes with a
 2,2'-Bipyridine-6,6'-dicarboxylate (bda) Ligand: How Ligand Environment
 Influences the Catalytic Behavior.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1307
_journal_page_last               1319
_journal_paper_doi               10.1021/ic401701z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C17 H16 N4 O5 Ru, Cl O4, H2 O'
_chemical_formula_sum            'C17 H18 Cl N4 O10 Ru'
_chemical_formula_weight         574.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-05-23 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.319(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9020(6)
_cell_length_b                   10.1830(10)
_cell_length_c                   18.9180(13)
_cell_measurement_temperature    299(2)
_cell_volume                     2072.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23725
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         4.51
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4724
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+1.6021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                3804
_reflns_number_total             4724
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic401701z_si_002.cif
_cod_data_source_block           Ru_bda_mmi_ClO4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4337405