Diversion of Catalytic C-N Bond Formation to Catalytic Oxidation of NH<sub>3</sub> through Modification of the Hydrogen Atom Abstractor.
Dunn, Peter L.; Johnson, Samantha I.; Kaminsky, Werner; Bullock, R. Morris; Journal of the American Chemical Society 142 (2020) 3361–3365; doi:10.1021/jacs.9b13706

data_4134149
_publ_section_title
;
 Diversion of Catalytic C-N Bond Formation to Catalytic Oxidation of
 NH<sub>3</sub> through Modification of the Hydrogen Atom Abstractor.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3361
_journal_page_last               3365
_journal_paper_doi               10.1021/jacs.9b13706
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C56 H58 N6 Ru, 4(C4 H8 O)'
_chemical_formula_sum            'C72 H90 N6 O4 Ru'
_chemical_formula_weight         1204.56
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-06-10T13:16:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                100.208(3)
_cell_angle_beta                 90.767(3)
_cell_angle_gamma                110.714(3)
_cell_formula_units_Z            1
_cell_length_a                   11.2702(7)
_cell_length_b                   11.8317(7)
_cell_length_c                   12.8794(10)
_cell_measurement_reflns_used    7431
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     1575.56(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.026211
_diffrn_orient_matrix_UB_12      0.090679
_diffrn_orient_matrix_UB_13      0.003164
_diffrn_orient_matrix_UB_21      -0.005958
_diffrn_orient_matrix_UB_22      0.013103
_diffrn_orient_matrix_UB_23      0.078328
_diffrn_orient_matrix_UB_31      0.091313
_diffrn_orient_matrix_UB_32      0.009572
_diffrn_orient_matrix_UB_33      0.011022
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.1251
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12598
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.379
_diffrn_reflns_theta_min         2.223
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.334
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7731
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+0.6388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1521
_reflns_Friedel_coverage         0
_reflns_number_gt                5924
_reflns_number_total             7731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b13706_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4134149--4134151.cif.'
_cod_database_code               4134149
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.97
_shelx_res_checksum              65289
_shelx_hkl_checksum              41138