Ruthenium-mediated nucleophilic aromatic substitution of hydrogen in benzene.
Melnikov, Stanislav; Hwang, Donghun; Gabbert, Philip; Park, Bohyun; Lutz, Martin; Baik, Mu-Hyun; Broere, Daniël L J; Chemical science 16 (2025) 13422–13434; doi:10.1039/d5sc02090e

data_1574948
_publ_section_title
;
 Ruthenium-mediated nucleophilic aromatic substitution of hydrogen in
 benzene.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              13422
_journal_page_last               13434
_journal_paper_doi               10.1039/d5sc02090e
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C20 H30 Cl N P Ru, F6 P, C H2 Cl2'
_chemical_formula_sum            'C21 H32 Cl3 F6 N P2 Ru'
_chemical_formula_weight         681.83
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_audit_block_doi                 10.5517/ccdc.csd.cc2k2gch
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_audit_update_record
;
2024-05-16 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;
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_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
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_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         1.637
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_max  0.9422
_exptl_absorpt_correction_T_min  0.5717
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            orange
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_refine_ls_number_reflns         6236
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_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+0.3186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5088
_reflns_number_total             6236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02090e3.cif
_cod_data_source_block           l1300a
_cod_depositor_comments
'Adding full bibliography for 1574948--1574950.cif.'
_cod_original_cell_volume        2710.1(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574948
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_shelx_res_checksum              95503
_shelx_hkl_checksum              38162