Chemistry of diruthenium analogue of pentaborane(9) with heterocumulenes: toward novel trimetallic cubane-type clusters.
Anju, R. S.; Saha, Koushik; Mondal, Bijan; Dorcet, Vincent; Roisnel, Thierry; Halet, Jean-Francois; Ghosh, Sundargopal; Inorganic chemistry 53 (2014) 10527–10535; doi:10.1021/ic501623f

data_4341151
_publ_section_title
;
 Chemistry of diruthenium analogue of pentaborane(9) with heterocumulenes:
 toward novel trimetallic cubane-type clusters.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10527
_journal_page_last               10535
_journal_paper_doi               10.1021/ic501623f
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C31 H40 B3 Fe2 O7 Ru2 S2'
_chemical_formula_weight         935.02
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.851(2)
_cell_angle_beta                 80.369(2)
_cell_angle_gamma                71.156(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2880(4)
_cell_length_b                   13.4733(5)
_cell_length_c                   14.2504(5)
_cell_measurement_reflns_used    8412
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.3
_cell_volume                     1999.55(13)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0780
_diffrn_reflns_av_sigmaI/netI    0.1251
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33774
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.07
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7026
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.0484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                4942
_reflns_number_total             7026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501623f_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 4341146--4341152.cif.'
_cod_original_cell_volume        1999.55(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341151