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_4314321
_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 H32 N10 F4 Ru2, C H2 Cl2'
_chemical_formula_sum            'C47 H34 Cl2 F4 N10 Ru2'
_chemical_formula_weight         1087.88
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.861(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7082(10)
_cell_length_b                   15.5031(9)
_cell_length_c                   17.0463(10)
_cell_measurement_reflns_used    6870
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      1.23
_cell_volume                     4374.0(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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19118
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.7381
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Very dark lavender'
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         6215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.148
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+7.7370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                5118
_reflns_number_total             6422
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic030195m_1.cif
_cod_data_source_block           k678
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 H34 N10 F4 Cl2 Ru2'
_cod_database_code               4314321