Site-Selective Nitrenoid Insertions Utilizing Postfunctionalized Bifunctional Rhodium(II) Catalysts
Berndt, Jan Philipp; Radchenko, Yevhenii; Becker, Jonathan; Logemann, Christian; Bhandari, Dhaka Ram; Hrdina, Radim; SCHREINER, Peter Richard; Chemical Science  (2019) –; doi:10.1039/C8SC05733H

data_1550572
_publ_section_title
;
 Site-Selective Nitrenoid Insertions Utilizing Postfunctionalized
 Bifunctional Rhodium(II) Catalysts
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC05733H
_journal_year                    2019
_chemical_formula_moiety         'C68 H88 N4 O18 Rh2, 3(C4 H8 O)'
_chemical_formula_sum            'C80 H112 N4 O21 Rh2'
_chemical_formula_weight         1671.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-06-28 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                78.603(3)
_cell_angle_beta                 84.035(3)
_cell_angle_gamma                72.960(2)
_cell_formula_units_Z            1
_cell_length_a                   10.9672(9)
_cell_length_b                   12.0070(9)
_cell_length_c                   15.6024(13)
_cell_measurement_reflns_used    9464
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.41
_cell_volume                     1923.3(3)
_computing_cell_refinement       'APEX3 v2015.5-2'
_computing_data_collection       'APEX3 v2015.5-2'
_computing_data_reduction        'APEX3 v2015.5-2'
_computing_molecular_graphics    'Diamond 4.3'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'BRUKER D8 Venture, Bruker Photon 100 CMOS detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            116621
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.928
_diffrn_reflns_theta_min         2.252
_diffrn_source                   'ImuS microfocus source'
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.9165
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2014/5, Bruker, Madison, 2014'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       plates
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   0.983
_exptl_transmission_factor_min   0.922
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00177(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         9184
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0120P)^2^+1.8829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0514
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8286
_reflns_number_total             9184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc05733h2.cif
_cod_data_source_block           mo_jpb309_0m
_cod_database_code               1550572
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.983
_exptl_absorpt_special_details
; 
 Bruker D8 Venture Dual I\mS fixed chi instrument. 
;
_shelx_res_checksum              94827