Deactivation of the Shvo Catalyst by Ammonia: Synthesis, Characterization, and Modeling
Hollmann, Dirk; Jiao, Haijun; Spannenberg, Anke; Bähn, Sebastian; Tillack, Annegret; Parton, Rudy; Altink, Rinke; Beller, Matthias; Organometallics 28 (2009) 473–479; doi:10.1021/om8009415

data_4063529
_publ_section_title
;
 Deactivation of the Shvo Catalyst by Ammonia: Synthesis,
 Characterization, and Modeling
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              473
_journal_page_last               479
_journal_paper_doi               10.1021/om8009415
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C31 H23 N O3 Ru'
_chemical_formula_weight         558.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.656(3)
_cell_length_b                   8.7670(18)
_cell_length_c                   22.359(5)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    200(2)
_cell_volume                     2428.5(10)
_computing_data_collection       STOE-X-AREA
_computing_molecular_graphics    XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE-IPDS II'
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38827
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0182
_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^)+(0.0311P)^2^+0.1951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                4907
_reflns_number_total             5572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8009415_si_002.cif
_cod_data_source_block           compound_6
_cod_original_cell_volume        2428.6(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4063529