(η5-C5Me5)Ru(μ2-iPrNC(Me)NiPr)Ru(X)(η5-C5Me5): An Unusual Bonding Mode of μ2-Amidinate Ligand Providing the First Unequivocal Evidence for Coordinating Ability of π-Conjugate Electrons of the Amidinate Ligands to Transition Metals
Hideo Kondo; Yoshitaka Yamaguchi; Hideo Nagashima; Journal of the American Chemical Society 123 (2001) 500–501; doi:10.1021/ja003250o

data_4115421
_publ_section_title
;
 (\h5-C5Me5)Ru(\m2-iPrNC(Me)NiPr)Ru(X)(\h5-C5Me5): An Unusual Bonding Mode
 of \m2-Amidinate Ligand Providing the First Unequivocal Evidence for
 Coordinating Ability of \p-Conjugate Electrons of the Amidinate Ligands
 to Transition Metals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              500
_journal_page_last               501
_journal_paper_doi               10.1021/ja003250o
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         'C38 H58 Br N3 '
_chemical_formula_sum            'C38 H58 Br N3'
_chemical_formula_weight         636.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.147(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5292(5)
_cell_length_b                   23.655(1)
_cell_length_c                   17.134(1)
_cell_measurement_reflns_used    28148
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     3761.0(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      223.2
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'Rigaku RAXIS-RAPID'
_diffrn_orient_matrix_UB_11      -0.06706
_diffrn_orient_matrix_UB_12      -0.00532
_diffrn_orient_matrix_UB_13      -0.05358
_diffrn_orient_matrix_UB_21      0.01647
_diffrn_orient_matrix_UB_22      0.04010
_diffrn_orient_matrix_UB_23      -0.01411
_diffrn_orient_matrix_UB_31      0.08274
_diffrn_orient_matrix_UB_32      -0.01229
_diffrn_orient_matrix_UB_33      -0.02286
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04543
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8728
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         0.86
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  1.307
_exptl_absorpt_correction_T_min  0.766
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       needle
_exptl_crystal_F_000             1368.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0593P)^2^+2.3665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                6751
_reflns_number_total             8521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja003250o_2.cif
_cod_data_source_block           JA003250O_cpd_4
_cod_original_cell_volume        3760.9(3)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C38 H58 Br N3 '
_cod_database_code               4115421