Asymmetrical Diruthenium Complex Bridged by a Redox-Active Ligand
Amit Das; Thomas Michael Scherer; Abhishek Dutta Chowdhury; Shaikh M. Mobin; Wolfgang Kaim; Goutam Kumar Lahiri; Inorganic Chemistry 51 (2012) 1675–1684; doi:10.1021/ic201975h

data_4328183
_publ_section_title
;
 Asymmetrical Diruthenium Complex Bridged by a Redox-Active Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1675
_journal_page_last               1684
_journal_paper_doi               10.1021/ic201975h
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C20 H22 Cl F6 N4 P Ru'
_chemical_formula_weight         599.91
_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                84.606(4)
_cell_angle_beta                 73.940(5)
_cell_angle_gamma                88.789(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1440(5)
_cell_length_b                   9.8317(5)
_cell_length_c                   13.3061(7)
_cell_measurement_reflns_used    4884
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.6167
_cell_measurement_theta_min      3.1959
_cell_volume                     1144.44(11)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8370
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.8134
_exptl_absorpt_correction_T_min  0.7475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0609P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                3141
_reflns_number_total             4012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201975h_si_002.cif
_cod_data_source_block           '[1]PF6'
_cod_original_cell_volume        1144.44(10)
_cod_database_code               4328183