A New Ru Complex Capable of Catalytically Oxidizing Water to Molecular Dioxygen
Cristina Sens; Isabel Romero; Montserrat Rodríguez; Antoni Llobet; Teodor Parella; Jordi Benet-Buchholz; Journal of the American Chemical Society 126 (2004) 7798–7799; doi:10.1021/ja0486824

data_4112704
_publ_contact_author
;
    Dr. Benet-Buchholz, Jordi
    Institut Catala d'Investigacio Quimica (ICIQ)    
    X-ray Diffraction Unit
    Avgda. Paisos Catalans s/n
    E-43007 Tarragona, Spain
;
_publ_contact_author_email       jbenet@iciq.es
_publ_contact_author_fax         '00 34 977 920 221'
_publ_contact_author_phone       '00 34 977 920 204'
_publ_section_title
;
 A New Ru Complex Capable of Catalytically Oxidizing Water to Molecular
 Dioxygen
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7798
_journal_page_last               7799
_journal_paper_doi               10.1021/ja0486824
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C43 H31 Cl F12 N10 P2 Ru2'
_chemical_formula_weight         1215.3
_chemical_name_common
;
[Ru2II(mu-Cl)(bpp)(trpy)2](PF6)2
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 113.0250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6316(5)
_cell_length_b                   18.5683(5)
_cell_length_c                   12.1535(3)
_cell_measurement_temperature    153(2)
_cell_volume                     4492.7(2)
_computing_cell_refinement       'Bruker SAINT program Vers. 5.0'
_computing_data_collection       'Bruker SMART CCD area detector system'
_computing_data_reduction        'Bruker SAINT program Vers. 5.0'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            'Smart 1000 CCD area detector'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'four-circle diffractometer Bruker P4'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans,
 in omega at 0.3 deg scan width, three runs with 98, 67 and 67 frames, phi=0 deg
 in phi at 0.3 deg scan width, two runs with 1207 frames, omega=-32 deg
;
_diffrn_measurement_specimen_support
'magnetic support whith 20 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33876
_diffrn_reflns_theta_full        31.55
_diffrn_reflns_theta_max         31.55
_diffrn_reflns_theta_min         1.50
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           220
_diffrn_source_power             47
_diffrn_source_size              '10 mm x 0.5 mm fine focus'
_diffrn_source_type              'MACScience Co. M18X-HF'
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.649360
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.262
_refine_diff_density_min         -3.016
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         7297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+23.0390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                5827
_reflns_number_total             7297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0486824si20040504_114124_1.cif
_cod_data_source_block           237038
_cod_original_cell_volume        4492.70(19)
_cod_original_formula_sum        'C43 H31 Cl1 F12 N10 P2 Ru2'
_cod_database_code               4112704