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_4105167
_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         'C44 H31 F3 N10 O3 Ru2 S, F7 P, F6 P'
_chemical_formula_sum            'C44 H31 F16 N10 O3 P2 Ru2 S'
_chemical_formula_weight         1347.94
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   9.327(3)
_cell_length_b                   15.377(5)
_cell_length_c                   35.421(11)
_cell_measurement_temperature    300(2)
_cell_volume                     5080(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.2820
_diffrn_reflns_av_sigmaI/netI    0.1593
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            71562
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       needle
_exptl_crystal_F_000             2668
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.998
_refine_diff_density_min         -2.059
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6268
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.2306
_refine_ls_R_factor_gt           0.1037
_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^)+(0.1060P)^2^+60.5325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2410
_refine_ls_wR_factor_ref         0.3152
_reflns_number_gt                2656
_reflns_number_total             6268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9036127_si_002_2.cif
_cod_data_source_block           qul6139g
_cod_database_code               4105167