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_4073761
_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            'C35 H46 Os Ru'
_chemical_formula_weight         757.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.333(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0941(12)
_cell_length_b                   17.826(2)
_cell_length_c                   19.7889(19)
_cell_measurement_temperature    233(2)
_cell_volume                     3198.8(6)
_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      233(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12441
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    4.460
_exptl_absorpt_correction_T_max  0.6640
_exptl_absorpt_correction_T_min  0.2685
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.113
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       0.0082(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         7217
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          1.809
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+34.9075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.1953
_reflns_number_gt                5554
_reflns_number_total             7217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700606q.cif
_cod_data_source_block           8'
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3198.9(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4073761