Low-valence triruthenium compounds via substitution of a bridging acetate in the parent Ru(3)O(OAc)(6) cluster core by 2,2'-azobispyridine (abpy) or 2,2'-azobis(5-chloropyrimidine) (abcp).
Ye, Heng-Yun; Dai, Feng-Rong; Zhang, Li-Yi; Chen, Zhong-Ning; Inorganic chemistry 46 (2007) 6129–6135; doi:10.1021/ic0702771

data_4339039
_publ_section_title
;
 Low-valence triruthenium compounds via substitution of a bridging acetate
 in the parent Ru(3)O(OAc)(6) cluster core by 2,2'-azobispyridine (abpy)
 or 2,2'-azobis(5-chloropyrimidine) (abcp).
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6129
_journal_page_last               6135
_journal_paper_doi               10.1021/ic0702771
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C33 H34 Cl17 F6 N8 O11 P Ru3'
_chemical_formula_weight         1769.51
_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                102.835(2)
_cell_angle_beta                 92.410(2)
_cell_angle_gamma                103.181(3)
_cell_formula_units_Z            2
_cell_length_a                   14.370(3)
_cell_length_b                   14.595(4)
_cell_length_c                   15.995(4)
_cell_measurement_reflns_used    7824
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.1969
_cell_volume                     3169.4(14)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0257
_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       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24416
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7838
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.7000
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         2.050
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         14283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.312
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0527
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1704
_reflns_number_gt                12022
_reflns_number_total             14283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0702771-file001.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3169.5(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339039