Amine groups alter product selectivity and rate of catalytic hydride transfer reactions
Pattanayak, Santanu; Siegel, Rachel E.; Liu, Yiming; Fettinger, James C.; Berben, Louise A.; Chemical Science  (2025) –; doi:10.1039/D4SC07359B

data_1573923
_publ_section_title
;
 Amine groups alter product selectivity and rate of catalytic hydride
 transfer reactions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC07359B
_journal_year                    2025
_chemical_formula_moiety         'C38 H32 Fe4 N3 O10 P2, C36 H30 N P2'
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_audit_update_record
;
2024-10-16 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
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_cell_measurement_theta_min      2.19
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_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_collection       'Apex3 (2019.1) (Bruker, 2019)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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'SHELXT (Sheldrick, 2015) Acta Cryst., A71, 3-8'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_crystal_colour            black
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+1.9448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13089
_reflns_number_total             15724
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07359b2.cif
_cod_data_source_block           SP51FMI
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               1573923
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.492
_shelx_estimated_absorpt_t_max   0.743
_shelx_res_checksum              87052