Zinc Stabilized Azo-anion Radical in Dehydrogenative Synthesis of N-Heterocycles. An Exclusively Ligand Centered Redox Controlled Approach
Das, Siuli; Mondal, Rakesh; Chakraborty, Gargi; Guin, Amit Kumar; Das, Abhishek; Paul, Nanda D.; ACS Catalysis 11 (2021) 7498–7512; doi:10.1021/acscatal.1c00275

data_4518810
_publ_section_title
;
 Zinc Stabilized Azo-anion Radical in Dehydrogenative Synthesis of
 N-Heterocycles. An Exclusively Ligand Centered Redox Controlled Approach
;
_journal_issue                   12
_journal_name_full               'ACS Catalysis'
_journal_page_first              7498
_journal_page_last               7512
_journal_paper_doi               10.1021/acscatal.1c00275
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C19 H13 Cl5 N4 Zn'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
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_diffrn_reflns_theta_min         2.202
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
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_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
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_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0077(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0373
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_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^)+(0.0416P)^2^+0.3360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4401
_reflns_number_total             5039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs1c00275_si_002.cif
_cod_data_source_block           SDN24_0m_a
_cod_depositor_comments          'Adding full bibliography for 4518810.cif.'
_cod_original_cell_volume        1013.9(5)
_cod_database_code               4518810
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              96416
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