Reactivity of a Triruthenium Acetylide Complex toward Alkynes and the Silica-Mediated Dehydration of Cluster-Bound Alkynols: X-ray Crystal Structures of the Novel Butadienyl Species [Ru3(CO)8{μ3-η8-C(But)CC(Ph)C(H)Ph}] and the Unusual Complex [Ru3(CO)5(μ-CO){μ3-η5-CC(But)- OC(Ph)2CCH}{μ3-η6-CHC(CPh2OH)COC(CPh2)CH}]
Charmant, Jonathan P. H.; Davies, Guy; King, Philip J.; Wigginton, James R.; Sappa, E.; Organometallics 19 (2000) 2330–; doi:10.1021/om000048l

data_4077474
_publ_section_title
;
 Reactivity of a Triruthenium Acetylide Complex toward Alkynes and the
 Silica-Mediated Dehydration of Cluster-Bound Alkynols:&#x00A0; X-ray
 Crystal Structures of the Novel Butadienyl Species
 [Ru3(CO)8{\m3-\h8-C(But)CC(Ph)C(H)Ph}] and the Unusual Complex
 [Ru3(CO)5(\m-CO){\m3-\h5-CC(But)-
 OC(Ph)2CCH}{\m3-\h6-CHC(CPh2OH)COC(CPh2)CH}]
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2330
_journal_paper_doi               10.1021/om000048l
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C55 H43 O9.5 Ru3'
_chemical_formula_weight         1159.10
_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                81.76(3)
_cell_angle_beta                 78.649(18)
_cell_angle_gamma                87.883(18)
_cell_formula_units_Z            2
_cell_length_a                   9.8161(17)
_cell_length_b                   12.972(3)
_cell_length_c                   19.602(3)
_cell_measurement_reflns_used    57
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      12.45
_cell_measurement_theta_min      2.11
_cell_volume                     2421.8(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.846
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q scans'
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7639
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Empirical absorption correction using equivalent reflections from 207
 azimuthal scan data.  The faces of the crystal were indexed and
 a lamina crystal model was used with glancing angle 3 deg.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1162
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.0021(2)
_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   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         7223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0480P)^2^+17.4332P] where P=(Fo^2^+2Fc^2^)/3''
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                5380
_reflns_number_total             7223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om000048l.cif
_cod_data_source_block           8
_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 2.4.2 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      P-1
_cod_original_formula_sum        'C55 H43 O9.50 Ru3'
_cod_database_code               4077474