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_7015085
_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 H43 Cl2 N10 Ru2, F6 P'
_chemical_formula_sum            'C41 H43 Cl2 F6 N10 P Ru2'
_chemical_formula_weight         1093.86
_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                113.015(3)
_cell_angle_beta                 103.473(3)
_cell_angle_gamma                99.218(3)
_cell_formula_units_Z            2
_cell_length_a                   12.193(2)
_cell_length_b                   13.033(2)
_cell_length_c                   16.319(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2227.8(7)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0956
_diffrn_reflns_av_sigmaI/netI    0.1273
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34545
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         9.254
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         10814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0744
_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^)+(0.0902P)^2^+18.2896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                6517
_reflns_number_total             10814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00964d.txt
_cod_data_source_block           qul840eg
_cod_original_cell_volume        2227.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015085