Structure and Reactivity of Acetylene Complexes of Bis(imino)pyridine Ruthenium(0)
Wieder, Noah L.; Carroll, Patrick J.; Berry, Donald H.; Organometallics 30 (2011) 2125–; doi:10.1021/om100953g

data_4063809
_publ_section_title
;
 Structure and Reactivity of Acetylene Complexes of Bis(imino)pyridine
 Ruthenium(0)
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2125
_journal_paper_doi               10.1021/om100953g
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C112 H102 N6 O2 Ru2'
_chemical_formula_weight         1766.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.045(4)
_cell_angle_beta                 93.861(3)
_cell_angle_gamma                105.206(3)
_cell_formula_units_Z            1
_cell_length_a                   11.7542(16)
_cell_length_b                   14.758(2)
_cell_length_c                   15.939(2)
_cell_measurement_temperature    143(1)
_cell_volume                     2654.9(6)
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       'phi and omega rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34554
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;  Shape and scale corrections using equivalent reflections.
   Shape function based on spherical harmonics.
   Highest even and odd order for spherical harmonics:  4  and  3
   Laue group:  -1
   Friedel opposites are equivalent.
;
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         11982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.129
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+0.7415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                10354
_reflns_number_total             11982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100953g_si_002.cif
_cod_data_source_block           UP5073
_cod_original_cell_volume        2654.8(7)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               4063809