Applications of ruthenium hydride borohydride complexes containing phosphinite and diamine ligands to asymmetric catalytic reactions.
Guo, Rongwei; Chen, Xuanhua; Elpelt, Christian; Song, Datong; Morris, Robert H.; Organic letters 7 (2005) 1757–1759; doi:10.1021/ol050336j

data_1506553
_publ_section_title
;
 Applications of ruthenium hydride borohydride complexes containing
 phosphinite and diamine ligands to asymmetric catalytic reactions.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              1757
_journal_page_last               1759
_journal_paper_doi               10.1021/ol050336j
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C78 H81 B N2 O2 P2 Ru'
_chemical_formula_weight         1252.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 74.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.791(2)
_cell_length_b                   17.038(3)
_cell_length_c                   17.969(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3471.3(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1528
_diffrn_reflns_av_sigmaI/netI    0.2417
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31088
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.318
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1316
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         14174
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.2171
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                5933
_reflns_number_total             14174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol050336jsi20050217_022322.cif
_cod_data_source_block           complex_3b
_cod_original_cell_volume        3471.2(12)
_cod_database_code               1506553