Heterometallic Trinuclear Polyhydrido Complexes Containing Ruthenium and a Group 9 Metal, [Cp*3Ru2M(μ3-H)(μ-H)3] (M = Ir or Rh; Cp* = η5-C5Me5): Synthesis, Structure, and Site Selectivity in Reactions with Phosphines
Shima, Takanori; Sugimura, Yumi; Suzuki, Hiroharu; Organometallics 28 (2009) 871–; doi:10.1021/om8010432

data_4068702
_publ_section_title
;
 Heterometallic Trinuclear Polyhydrido Complexes Containing Ruthenium and
 a Group 9 Metal, [Cp*3Ru2M(\m3-H)(\m-H)3] (M = Ir or Rh; Cp* =
 \h5-C5Me5): Synthesis, Structure, and Site Selectivity in Reactions with
 Phosphines
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              871
_journal_paper_doi               10.1021/om8010432
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C46 H66 Ir O P Ru2'
_chemical_formula_weight         1060.30
_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                 93.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.841(2)
_cell_length_b                   15.500(3)
_cell_length_c                   23.891(5)
_cell_measurement_temperature    253(2)
_cell_volume                     4377.3(15)
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF 94 PATTY (Beurskens, 1994)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10262
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    3.783
_exptl_absorpt_correction_T_max  0.5184
_exptl_absorpt_correction_T_min  0.5184
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.399
_refine_diff_density_min         -2.123
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         10021
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0426P)^2^+20.4842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                8909
_reflns_number_total             10021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8010432_si_002.cif
_cod_data_source_block           Ru2IrPPh2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'psi scan'
changed to 'psi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4068702