Substrate NOBINAc ligand affinity for Pd<sup>II</sup>-catalyzed enantioselective C-H activation over reactive β-C-H bonds in ferrocenyl amines.
Parganiha, Devendra; Thorat, Raviraj Ananda; Dhumale, Ashwini Dilip; Upadhyay, Yagya Dutt; Jha, Raushan Kumar; Raju, Saravanan; Kumar, Sangit; Chemical science 16 (2025) 700–708; doi:10.1039/d4sc06867j

data_1573467
_publ_section_title
;
 Substrate NOBINAc ligand affinity for Pd<sup>II</sup>-catalyzed
 enantioselective C-H activation over reactive &#x3b2;-C-H bonds in
 ferrocenyl amines.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              700
_journal_page_last               708
_journal_paper_doi               10.1039/d4sc06867j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C22 H20 F3 Fe N O2 S'
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_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-12 deposited with the CCDC.	2024-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                89.893(2)
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_cell_angle_gamma                67.203(2)
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_cell_length_a                   9.6500(6)
_cell_length_b                   10.5668(6)
_cell_length_c                   11.6109(8)
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_cell_measurement_theta_min      2.48
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
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_diffrn_reflns_point_group_measured_fraction_full 0.977
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_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
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_exptl_crystal_description       Needle
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.5379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                5217
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06867j2.cif
_cod_data_source_block           3f
_cod_depositor_comments
;
Adding full bibliography for 1573466--1573468.cif.

2025-07-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H40 F6 Fe2 N2 O4 S2'
_cod_original_formula_weight         950.60
_cod_original_formula_units_Z            1
_cod_database_code               1573467
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              18044