Oxidative Synthesis of Amides and Pyrroles via Dehydrogenative Alcohol Oxidation by Ruthenium Diphosphine Diamine Complexes
Schley, Nathan D.; Dobereiner, Graham E.; Crabtree, Robert H.; Organometallics 30 (2011) 4174–; doi:10.1021/om2004755

data_4064978
_publ_section_title
;
 Oxidative Synthesis of Amides and Pyrroles via Dehydrogenative Alcohol
 Oxidation by Ruthenium Diphosphine Diamine Complexes
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4174
_journal_paper_doi               10.1021/om2004755
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C48 H46 Cl2 Fe N2 P2 Ru '
_chemical_formula_sum            'C48 H46 Cl2 Fe N2 P2 Ru'
_chemical_formula_weight         940.68
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.407(3)
_cell_angle_beta                 99.427(3)
_cell_angle_gamma                117.370(3)
_cell_formula_units_Z            2
_cell_length_a                   11.4118(15)
_cell_length_b                   12.0005(16)
_cell_length_c                   18.238(2)
_cell_measurement_reflns_used    19650
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2173.8(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22719
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             964.00
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     506
_refine_ls_number_reflns         9889
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0248P)^2^+1.9890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                7049
_reflns_number_total             9889
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om2004755_si_002.cif
_cod_data_source_block           (dppf)(ampy-Me2)RuCl2
_cod_original_formula_sum        'C48 H46 Cl2 Fe N2 P2 Ru '
_cod_database_code               4064978