A dual site catalyst for mild, selective nitrile reduction
Zhiyao Lu; Travis J. Williams; Chem.Commun. 50 (2014) 5391–; doi:10.1039/C3CC47384H

data_7112646
_publ_section_title
;
 A dual site catalyst for mild, selective nitrile reduction
;
_journal_name_full               Chem.Commun.
_journal_page_first              5391
_journal_paper_doi               10.1039/C3CC47384H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C18 H25 B N5 Ru, C F3 O3 S'
_chemical_formula_sum            'C19 H25 B F3 N5 O3 Ru S'
_chemical_formula_weight         572.38
_chemical_name_common            '{[k3-(1-pz)2HB(N=CHCH3)]Ru(cymene)}+, TfO-'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.3220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.1714(7)
_cell_length_b                   13.8135(7)
_cell_length_c                   25.8235(13)
_cell_measurement_reflns_used    9664
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.4102
_cell_measurement_theta_min      2.3335
_cell_volume                     4678.2(4)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2012.6-0'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL 2012-4 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            112504
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.55
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2008/1'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.763
_refine_diff_density_min         -1.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         13663
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0317P)^2^+10.5182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                10943
_reflns_number_total             13663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47384h.txt
_cod_data_source_block           I
_cod_database_code               7112646