Hydrogenation and Dehydrogenation of N-Heterocycles Under Cp*Co(III)-Catalysis
Dahiya, Pardeep; Garg, Nidhi; Poli, Rinaldo; Sundararaju, Basker; Dalton Transactions  (2023) –; doi:10.1039/D3DT03161F

data_7714082
_publ_section_title
;
 Hydrogenation and Dehydrogenation of N-Heterocycles Under
 Cp*Co(III)-Catalysis
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03161F
_journal_year                    2023
_chemical_formula_moiety         'C10 H24 Co I2 N3'
_chemical_formula_sum            'C10 H24 Co I2 N3'
_chemical_formula_weight         499.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-01-18 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_measurement_temperature    273(2)
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_cell_measurement_theta_min      2.155
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.677
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.677
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54621
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.677
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         32.643
_diffrn_reflns_theta_min         2.155
_exptl_absorpt_coefficient_mu    4.563
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.033
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.018
_refine_diff_density_max         1.424
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         8548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0430
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1574
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6994
_reflns_number_total             8548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03161f2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        3446.9
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714082
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              29472