Mono- and Dinuclear Ruthenium Carbonyl Complexes with Redox-Active Dioxolene Ligands: Electrochemical and Spectroscopic Studies and the Properties of the Mixed-Valence Complexes
Andrew P. Meacham; Kathryn L. Druce; Zöe R. Bell; Michael D. Ward; Jerome B. Keister; A. B. P. Lever; Inorganic Chemistry 42 (2003) 7887–7896; doi:10.1021/ic034579o

data_4312586
_publ_contact_author
; 
    Prof. Mike Ward
    School of Chemistry
    University of Bristol
      Cantock's Close
    Bristol
    BS8 1TS
;
_publ_contact_author_email       mike.ward@bristol.ac.uk
_publ_contact_author_fax         '0117 9290509'
_publ_section_title
;
 Mono- and Dinuclear Ruthenium Carbonyl Complexes with Redox-Active
 Dioxolene Ligands: Electrochemical and Spectroscopic Studies and the
 Properties of the Mixed-Valence Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7887
_journal_page_last               7896
_journal_paper_doi               10.1021/ic034579o
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C48 H36 O7 P2 Ru'
_chemical_formula_weight         887.78
_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                103.585(11)
_cell_angle_beta                 90.756(15)
_cell_angle_gamma                116.967(8)
_cell_formula_units_Z            2
_cell_length_a                   12.0966(16)
_cell_length_b                   13.2288(19)
_cell_length_c                   15.691(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2154.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens SMART Area Detector'
_diffrn_measurement_method
'\w rotation with narrow frames (0.3 degrees)'
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22659
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                7487
_reflns_number_total             9788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034579osi20030820_062954_1.cif
_cod_data_source_block           complex1
_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        2154.4(5)
_cod_database_code               4312586