Reactions of Cp*RuCl(COD) with Alkynes: Isolation of Dinuclear Metallacyclopentatriene Complexes
Zhang, Li; Sung, Herman Ho-Yung; Williams, Ian Duncan; Lin, Zhenyang; Jia, Guochen; Organometallics 27 (2008) 5122–; doi:10.1021/om8002202

data_4071546
_publ_section_title
;
 Reactions of Cp*RuCl(COD) with Alkynes: Isolation of Dinuclear
 Metallacyclopentatriene Complexes
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5122
_journal_paper_doi               10.1021/om8002202
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C50.5 H54 B Cl Ru'
_chemical_formula_weight         808.27
_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                96.154(2)
_cell_angle_beta                 101.260(2)
_cell_angle_gamma                94.707(2)
_cell_formula_units_Z            4
_cell_length_a                   11.9964(3)
_cell_length_b                   17.8392(4)
_cell_length_c                   19.5444(5)
_cell_measurement_temperature    173(2)
_cell_volume                     4055.66(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.957
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29879
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         4.65
_exptl_absorpt_coefficient_mu    3.980
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         14006
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                11230
_reflns_number_total             14006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8002202_si_001.cif
_cod_data_source_block           2BPh4_zhli20
_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        4055.66(17)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C50.50 H54 B Cl Ru'
_cod_database_code               4071546