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_4077473
_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            'C28 H20 O8 Ru3'
_chemical_formula_weight         787.65
_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                 96.911(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.212(2)
_cell_length_b                   11.9479(12)
_cell_length_c                   16.337(2)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    466(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      5.32
_cell_volume                     2753.9(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      466(2)
_diffrn_measured_fraction_theta_full 0.767
_diffrn_measured_fraction_theta_max 0.767
_diffrn_measurement_device_type  'Siemens 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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4955
_diffrn_reflns_theta_full        27.36
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Parameters determined using XPREP (Bruker AXS Inc.) software with
 169 Psi-scan data and an elipsoidal model of crystal shape.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.00040(6)
_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   1.178
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+3.6235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                4493
_reflns_number_total             4779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om000048l.cif
_cod_data_source_block           6
_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 'Empirical'
changed to 'empirical' 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_cell_volume        2753.8(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4077473