The Ru-Hbpp Water Oxidation Catalyst
Fernando Bozoglian; Sophie Romain; Mehmed Z. Ertem; Tanya K. Todorova; Cristina Sens; Joaquim Mola; Montserrat Rodríguez; Isabel Romero; Jordi Benet-Buchholz; Xavier Fontrodona; Christopher J. Cramer; Laura Gagliardi; Antoni Llobet; Journal of the American Chemical Society 131 (2009) 15176–15187; doi:10.1021/ja9036127

data_4105168
_publ_section_title
;
 The Ru-Hbpp Water Oxidation Catalyst
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15176
_journal_page_last               15187
_journal_paper_doi               10.1021/ja9036127
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety
'C43 H30 Cl N10 O Ru2, 0.5(C3 H6 O), 0.5(C3 H6 O), 3(Cl O4)'
_chemical_formula_sum            'C46 H36 Cl4 N10 O14 Ru2'
_chemical_formula_weight         1296.79
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.973(5)
_cell_length_b                   16.288(6)
_cell_length_c                   25.794(10)
_cell_measurement_temperature    573(2)
_cell_volume                     5450(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0889
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            83737
_diffrn_reflns_theta_full        28.60
_diffrn_reflns_theta_max         28.60
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       needle
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         13478
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1019P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                9258
_reflns_number_total             13478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9036127_si_002_3.cif
_cod_data_source_block           qul6211g
_cod_database_code               4105168