Reaction of a Heterobimetallic Polyhydrido Cluster, [Cp*Ru(μ-H)4OsCp*] (Cp* = η5-C5Me5), with Diphenylacetylene. Regioselective C−H Bond Activation at the Osmium Center
Shima, Takanori; Ichikawa, Toshiaki; Suzuki, Hiroharu; Organometallics 26 (2007) 6329–; doi:10.1021/om700606q

data_4073762
_publ_section_title
;
 Reaction of a Heterobimetallic Polyhydrido Cluster, [Cp*Ru(\m-H)4OsCp*]
 (Cp* = \h5-C5Me5), with Diphenylacetylene. Regioselective C&#x2212;H Bond
 Activation at the Osmium Center
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6329
_journal_paper_doi               10.1021/om700606q
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C49 H56 Os Ru'
_chemical_formula_weight         936.21
_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                98.789(9)
_cell_angle_beta                 112.548(16)
_cell_angle_gamma                76.785(19)
_cell_formula_units_Z            2
_cell_length_a                   11.391(4)
_cell_length_b                   17.621(5)
_cell_length_c                   11.3030(16)
_cell_measurement_temperature    253(2)
_cell_volume                     2034.5(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_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    'DIRDIF94 (PATTY)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.558
_diffrn_measured_fraction_theta_max 0.558
_diffrn_measurement_device_type  'Rigaku RAXIS-CS'
_diffrn_measurement_method       'Imaging Plate'
_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    0.9726
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6667
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    3.523
_exptl_absorpt_correction_T_max  0.9329
_exptl_absorpt_correction_T_min  0.5392
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.403
_refine_diff_density_min         -1.916
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6667
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0698P)^2^+6.8726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                5797
_reflns_number_total             6667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700606q.cif
_cod_data_source_block           11'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2034.5(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4073762