Water Oxidation by Mononuclear Ruthenium Complexes with TPA-Based Ligands
Bhasker Radaram; Jeffrey A. Ivie; Wangkheimayum Marjit Singh; Rafal M. Grudzien; Joseph H. Reibenspies; Charles Edwin Webster; Xuan Zhao; Inorganic Chemistry 50 (2011) 10564–10571; doi:10.1021/ic200050g

data_4326585
_publ_section_title
;
 Water Oxidation by Mononuclear Ruthenium Complexes with TPA-Based Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10564
_journal_page_last               10571
_journal_paper_doi               10.1021/ic200050g
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C11.5 H15.5 Cl N2.5 O2.5 Ru0.5'
_chemical_formula_weight         314.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.277(9)
_cell_angle_beta                 73.837(8)
_cell_angle_gamma                79.221(10)
_cell_formula_units_Z            4
_cell_length_a                   9.1942(11)
_cell_length_b                   11.2165(16)
_cell_length_c                   15.3109(17)
_cell_measurement_reflns_used    883
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      49.31
_cell_measurement_theta_min      4.04
_cell_volume                     1478.3(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'MWPC area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.2328
_diffrn_reflns_av_sigmaI/netI    0.2533
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16721
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         5.06
_exptl_absorpt_coefficient_mu    6.285
_exptl_absorpt_correction_T_max  0.9398
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'red       '
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      0
_exptl_crystal_description       'plate     '
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3935
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1998
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                1642
_reflns_number_total             3935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200050g_si_002.cif
_cod_data_source_block           um01
_cod_original_formula_sum        'C11.50 H15.50 Cl N2.50 O2.50 Ru0.50'
_cod_database_code               4326585