Ruthenium Cluster Mediated Transformation of Linear Alkenes into Trienyl Ligands. Activation of Five C(sp3)−H Bonds of 1-Octene, 1-Nonene, and 1-Decene
Cabeza, Javier A.; del Río, Ignacio; García-Álvarez, Pablo; Miguel, Daniel; Organometallics 26 (2007) 2482–; doi:10.1021/om070205h

data_4073264
_publ_section_title
;
 Ruthenium Cluster Mediated Transformation of Linear Alkenes into Trienyl
 Ligands. Activation of Five C(sp3)&#x2212;H Bonds of 1-Octene, 1-Nonene,
 and 1-Decene
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2482
_journal_paper_doi               10.1021/om070205h
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety
'2(C29 H18 N2 O15 Ru7), 0.25(C H2 Cl2), C H Cl3'
_chemical_formula_sum            'C59.25 H37.5 Cl3.5 N4 O30 Ru14'
_chemical_formula_weight         2824.49
_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                88.188(4)
_cell_angle_beta                 80.155(3)
_cell_angle_gamma                85.921(3)
_cell_formula_units_Z            2
_cell_length_a                   11.949(2)
_cell_length_b                   17.876(4)
_cell_length_c                   18.820(4)
_cell_measurement_temperature    296(2)
_cell_volume                     3950.0(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17613
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    2.790
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    2.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCKS
_exptl_crystal_F_000             2673
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.439
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.00010(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   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         11171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0383P)^2^+51.8640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                9557
_reflns_number_total             11171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070205h-file001.cif
_cod_data_source_block           2a_(pg167am)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3949.7(13)
_cod_original_formula_sum        'C59.25 H37.50 Cl3.5 N4 O30 Ru14'
_cod_database_code               4073264