A new dinuclear Ru-Hbpp based water oxidation catalyst with a trans-disposition of the Ru-OH.
Mola, Joaquim; Dinoi, Chiara; Sala, Xavier; Rodríguez, Montserrat; Romero, Isabel; Parella, Teodor; Fontrodona, Xavier; Llobet, Antoni; Dalton transactions (Cambridge, England : 2003) 40 (2011) 3640–3646; doi:10.1039/c0dt00964d

data_7015084
_publ_section_title
;
 A new dinuclear Ru-Hbpp based water oxidation catalyst with a
 trans-disposition of the Ru-OH.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3640
_journal_page_last               3646
_journal_paper_doi               10.1039/c0dt00964d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C41 H45 N10 O2 Ru2, 3(F6 P), H2 O'
_chemical_formula_sum            'C41 H47 F18 N10 O3 P3 Ru2'
_chemical_formula_weight         1364.94
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.927(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.903(4)
_cell_length_b                   37.646(12)
_cell_length_c                   12.111(4)
_cell_measurement_temperature    300(2)
_cell_volume                     5346(3)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT+'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  CCD
_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  0.0851
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            63435
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.902471
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Version 2.1 2001 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         1.669
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         13030
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.2088
_refine_ls_R_factor_gt           0.1197
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1899P)^2^+15.8311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3414
_refine_ls_wR_factor_ref         0.3827
_reflns_number_gt                5900
_reflns_number_total             13030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00964d.txt
_cod_data_source_block           cd10112g
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7015084