Linear metal-metal-bonded tetranuclear M-Mo-Mo-M complexes (M = Ir and Rh): oxidative metal-metal bond formation in a tetrametallic system and 1,4-addition reaction of alkyl halides.
Ohashi, Masato; Shima, Asuka; Rüffer, Tobias; Mizomoto, Hitoshi; Kaneda, Yutaka; Mashima, Kazushi; Inorganic chemistry 46 (2007) 6702–6714; doi:10.1021/ic062474q

data_4339286
_publ_section_title
;
 Linear metal-metal-bonded tetranuclear M-Mo-Mo-M complexes (M = Ir and
 Rh): oxidative metal-metal bond formation in a tetrametallic system and
 1,4-addition reaction of alkyl halides.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6702
_journal_page_last               6714
_journal_paper_doi               10.1021/ic062474q
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'C88 H88 Ir2 Mo2 N8 O4 P4 2+, 2(C24 H20 B1 1-), C2 H3 N1, 2(C4 H10 O1)'
_chemical_formula_sum            'C146 H151 B2 Ir2 Mo2 N9 O6 P4'
_chemical_formula_weight         2849.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                100.5946(3)
_cell_angle_beta                 101.2461(5)
_cell_angle_gamma                77.3289(5)
_cell_formula_units_Z            2
_cell_length_a                   16.10926(18)
_cell_length_b                   26.5949(3)
_cell_length_c                   16.00206(19)
_cell_measurement_temperature    113(2)
_cell_volume                     6488.58(13)
_computing_cell_refinement       'Rigaku/RAPID Diffractometer Control'
_computing_data_collection       'Rigaku/RAPID Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_molecular_graphics    'Ortep-3 (Louis J. Farrugia, 1999)'
_computing_publication_material  'SHELXL-97 and modified'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'Rigaku R-AXIS RAPID imaging plate detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37608
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    2.343
_exptl_absorpt_correction_T_max  0.6516
_exptl_absorpt_correction_T_min  0.3590
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Numabs - Numerical Absorption Correction, Rigaku
Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.470
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1540
_refine_ls_number_reflns         37608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0313P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                29423
_reflns_number_total             37608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062474q-file003.cif
_cod_data_source_block           complex5b
_cod_original_cell_volume        6488.57(14)
_cod_database_code               4339286