Ru-σ-butadiynyl Complexes of the Tetraanilinopyridinatodiruthenium Core: Formation of a Bis-adduct
Xu, Guolin; Ren, Tong; Organometallics 20 (2001) 2400–; doi:10.1021/om001064l

data_4077270
_publ_section_title
;
 Ru-\s-butadiynyl Complexes of the Tetraanilinopyridinatodiruthenium
 Core:&#x00A0; Formation of a Bis-adduct
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2400
_journal_paper_doi               10.1021/om001064l
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C55 H53 N8 O2 Ru2 Si'
_chemical_formula_weight         1088.28
_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                74.413(3)
_cell_angle_beta                 76.391(3)
_cell_angle_gamma                83.074(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2508(18)
_cell_length_b                   14.049(2)
_cell_length_c                   18.963(3)
_cell_measurement_reflns_used    4637
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.28
_cell_volume                     2551.8(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.1371
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13204
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
  SADABS, Absorption corrections using Bruker CCD based on the method of 
  Bob Blessing.  Acta Cryst. 1995, A51, 33 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1114
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.326
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         8789
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0575P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                4724
_reflns_number_total             8789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om001064l.cif
_cod_data_source_block           gx10s
_cod_original_cell_volume        2551.8(8)
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               4077270