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_4314325
_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_moiety
'C46 H24 N10 F11 Ru2, 1/4 C H2 Cl2, 1/4 C6 H14'
_chemical_formula_sum            'C47.75 H28 Cl0.5 F11 N10 Ru2'
_chemical_formula_weight         1170.67
_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                88.028(1)
_cell_angle_beta                 88.568(1)
_cell_angle_gamma                83.802(1)
_cell_formula_units_Z            4
_cell_length_a                   16.2682(9)
_cell_length_b                   16.7828(9)
_cell_length_c                   17.1006(9)
_cell_measurement_reflns_used    5364
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.52
_cell_measurement_theta_min      1.22
_cell_volume                     4637.8(4)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21370
_diffrn_reflns_theta_full        23.52
_diffrn_reflns_theta_max         23.52
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.8960
_exptl_absorpt_correction_T_min  0.8276
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.00088(8)
_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   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1300
_refine_ls_number_reflns         13605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.403
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+7.5035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                9351
_reflns_number_total             13609
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic030195m_5.cif
_cod_data_source_block           k595
_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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_formula_sum        'C47.75 H28 N10 F11 Cl0.50 Ru2'
_cod_database_code               4314325