Redox-Active Complexes Containing Group 8 Metal Centers Linked by C2Bridges
Bruce, Michael I.; Costuas, Karine; Ellis, Ben G.; Halet, Jean-François; Low, Paul J.; Moubaraki, Boujemaa; Murray, Keith S.; Ouddaï, Nadia; Perkins, Gary J.; Skelton, Brian W.; White, Allan H.; Organometallics 26 (2007) 3735–; doi:10.1021/om7002859

data_4073349
_publ_section_title
;
 Redox-Active Complexes Containing Group 8 Metal Centers Linked by
 C2Bridges
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3735
_journal_paper_doi               10.1021/om7002859
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C64 H58 P4 Ru2, 2(F6 P), H2 O'
_chemical_formula_sum            'C64 H60 F12 O P6 Ru2'
_chemical_formula_weight         1461.08
_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_date             2006-07-04T09:51:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                69.693(3)
_cell_angle_beta                 84.767(3)
_cell_angle_gamma                69.351(3)
_cell_formula_units_Z            2
_cell_length_a                   11.639(2)
_cell_length_b                   15.134(3)
_cell_length_c                   19.865(4)
_cell_measurement_reflns_used    7570
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.2
_cell_volume                     3068.9(10)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type
;
        Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1149
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14129
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.58
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     766
_refine_ls_number_reflns         14129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0205P)^2^+21.0830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.148
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                8832
_reflns_number_total             14129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7002859-file001.cif
_cod_data_source_block           brx127
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               4073349