Alkali Metal Cation Effects for Rapid C–H Activation by Iron(0) Complexes
Hidalgo, Nereida; Southwell, Kendal W.; Donnelly, Ryan; Mercado, Brandon Q.; Krajewski, Sebastian M.; Wang, Xiaoping; Holland, Patrick L.; Chemical Science  (2026) –; doi:10.1039/D6SC01470D

data_1576988
_publ_section_title
;
 Alkali metal cation effects for rapid C-H activation by iron(0)
 complexes.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              10061
_journal_page_last               10066
_journal_paper_doi               10.1039/d6sc01470d
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C70 H94 Cs2 Fe2 N4'
_chemical_formula_sum            'C70 H94 Cs2 Fe2 N4'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2025-12-16 deposited with the CCDC.	2026-03-31 downloaded from the CCDC.
;
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_computing_data_collection
'CrysAlisPro system (CCD 43.90 64-bit (release 15-09-2023))'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0151
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; 
CrysAlisPro 1.171.43.70a (Rigaku Oxford Diffraction, 2023) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            red
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_exptl_crystal_description       plate
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_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+3.0843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6625
_reflns_number_total             6804
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           syn-24026
_cod_depositor_comments
'Adding full bibliography for 1576987--1576994.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1576988
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.194
_shelx_estimated_absorpt_t_max   0.711
_shelx_res_checksum              35006