Catalytic C-H amination driven by intramolecular ligand-to-nitrene one-electron transfer through a rhodium(iii) centre.
Fujita, Daiki; Sugimoto, Hideki; Shiota, Yoshihito; Morimoto, Yuma; Yoshizawa, Kazunari; Itoh, Shinobu; Chemical communications (Cambridge, England) 53 (2017) 4849–4852; doi:10.1039/c7cc01840a

data_7119988
_publ_section_title
;
 Catalytic C-H amination driven by intramolecular ligand-to-nitrene
 one-electron transfer through a rhodium(iii) centre.
;
_journal_issue                   35
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4849
_journal_page_last               4852
_journal_paper_doi               10.1039/c7cc01840a
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C46 H62 N5 O5 Rh'
_chemical_formula_sum            'C46 H62 N5 O5 Rh'
_chemical_formula_weight         867.93
_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
_audit_update_record
;
2017-03-02 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.0290(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.1457(6)
_cell_length_b                   18.9914(10)
_cell_length_c                   19.1816(10)
_cell_measurement_reflns_used    21742
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.00
_cell_volume                     4413.6(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42649
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.002
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.582
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     576
_refine_ls_number_reflns         10069
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                9093
_reflns_number_total             10069
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7cc01840a3.cif
_cod_data_source_block           20150307
_cod_depositor_comments
'Adding full bibliography for 7119986--7119988.cif.'
_cod_database_code               7119988