Cyanide Adducts on the Diruthenium Core of [Ru2(L)4]+ (L = ap, CH3ap, Fap, or F3ap). Electronic Properties and Binding Modes of the Bridging Ligand
John L. Bear; Wei-Zhong Chen; Boacheng Han; Shurong Huang; Li-Lun Wang; Antoine Thuriere; Eric Van Caemelbecke; Karl M. Kadish; Tong Ren; Inorganic Chemistry 42 (2003) 6230–6240; doi:10.1021/ic030195m

data_4314323
_publ_contact_author_address
; Department of Chemistry
     University of Miami
     PO BOX 249118
     Coral Gables, FL 33124-0431
     USA
;
_publ_contact_author_email       tren@miami.edu
_publ_contact_author_fax         '(305) 284-1880'
_publ_contact_author_name        'Dr. Ren, Tong'
_publ_contact_author_phone       '(305) 284-6617'
_publ_section_title
;
 Cyanide Adducts on the Diruthenium Core of [Ru2(L)4]+ (L = ap, CH3ap,
 Fap, or F3ap). Electronic Properties and Binding Modes of the Bridging
 Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6230
_journal_page_last               6240
_journal_paper_doi               10.1021/ic030195m
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C48 H42 Cl2 N10 O Ru2'
_chemical_formula_weight         1047.96
_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                73.140(4)
_cell_angle_beta                 89.864(4)
_cell_angle_gamma                89.870(5)
_cell_formula_units_Z            4
_cell_length_a                   16.378(4)
_cell_length_b                   16.456(4)
_cell_length_c                   17.651(4)
_cell_measurement_reflns_used    2185
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.283
_cell_measurement_theta_min      2.411
_cell_volume                     4552.7(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23995
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.860206
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
     SADABS, Absorption corrections using Bruker CCD based on the method of
     Bob Blessing.  Acta Cryst. 1995, A51, 33
;
_exptl_crystal_colour            Dark
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         15868
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      4.301
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0720P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                9391
_reflns_number_total             15868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030195m_3.cif
_cod_data_source_block           um279
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4552.7(17)
_cod_database_code               4314323