Synthesis, Structural, Spectroscopic, and Electrochemical Characterization of High Oxidation State Diruthenium Complexes Containing Four Identical Unsymmetrical Bridging Ligands
Karl M. Kadish; Tuan D. Phan; Li-Lun Wang; Lingamallu Giribabu; Antoine Thuriere; Julien Wellhoff; Shurong Huang; Eric Van Caemelbecke; John L. Bear; Inorganic Chemistry 43 (2004) 4825–4832; doi:10.1021/ic0499594

data_4311464
_publ_section_title
;
 Synthesis, Structural, Spectroscopic, and Electrochemical
 Characterization of High Oxidation State Diruthenium Complexes Containing
 Four Identical Unsymmetrical Bridging Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4825
_journal_page_last               4832
_journal_paper_doi               10.1021/ic0499594
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C60 H42 N8 F4 Ru2, C H2 Cl2'
_chemical_formula_sum            'C61 H44 Cl2 F4 N8 Ru2'
_chemical_formula_weight         1238.08
_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_method           SHELXL-97
_cell_angle_alpha                110.649(1)
_cell_angle_beta                 97.758(1)
_cell_angle_gamma                103.353(1)
_cell_formula_units_Z            2
_cell_length_a                   12.0286(7)
_cell_length_b                   14.4427(9)
_cell_length_c                   17.7049(11)
_cell_measurement_reflns_used    4332
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      1.93
_cell_volume                     2720.1(3)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12495
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.7891
_exptl_absorpt_correction_T_min  0.4740
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Extremely dark blue'
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.047
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0005(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         7911
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.382
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+4.0746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                6295
_reflns_number_total             7919
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic0499594si20040106_022109.cif
_cod_data_source_block           k562
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C61 H44 N8 Cl2 F4 Ru2'
_cod_database_code               4311464