A Stable Hydrido Amido Ruthenium Complex Bearing a Tridentate Iminophosphorane-Phosphine-Amine Ligand
Leïla Boubekeur; Simon Ulmer; Louis Ricard; Nicolas Mézailles; Pascal Le Floch; Organometallics 25 (2006) 315–317; doi:10.1021/om050738v

data_4063250
_publ_section_title
;
 A Stable Hydrido Amido Ruthenium Complex Bearing a Tridentate
 Iminophosphorane-Phosphine-Amine Ligand
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              315
_journal_page_last               317
_journal_paper_doi               10.1021/om050738v
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C31 H29 Br N2 P2'
_chemical_formula_weight         571.41
_space_group_IT_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.2310(10)
_cell_angle_beta                 102.8560(10)
_cell_angle_gamma                103.2820(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3100(10)
_cell_length_b                   10.6710(10)
_cell_length_c                   13.1480(10)
_cell_measurement_temperature    150(2)
_cell_volume                     1360.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9521
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_T_max  0.9677
_exptl_absorpt_correction_T_min  0.7127
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0456P)^2^+0.1255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                4378
_reflns_number_total             6135
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4063250