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_4064977
_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         'C41 H38 Cl4 Fe N2 P2 Ru '
_chemical_formula_sum            'C41 H38 Cl4 Fe N2 P2 Ru'
_chemical_formula_weight         919.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.342(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   23.0954(16)
_cell_length_b                   14.9513(3)
_cell_length_c                   11.0565(2)
_cell_measurement_reflns_used    18530
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      65.9
_cell_measurement_theta_min      6.6
_cell_volume                     3729.6(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 11.11
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23532
_diffrn_reflns_theta_full        63.69
_diffrn_reflns_theta_max         63.69
_exptl_absorpt_coefficient_mu    10.116
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1864.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.43
_refine_diff_density_min         -2.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5940
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1266P)^2^+7.0193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                5092
_reflns_number_total             5940
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om2004755_si_002.cif
_cod_data_source_block           (dppf)(ampy)RuCl2
_cod_original_formula_sum        'C41 H38 Cl4 Fe N2 P2 Ru '
_cod_database_code               4064977