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_1573922
_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         'C25 H16 Fe4 N2 O11 P, C8 H20 N, 2(C4 H8 O)'
_chemical_formula_sum            'C41 H52 Fe4 N3 O13 P'
_chemical_formula_weight         1049.22
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-16 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.4945(14)
_cell_angle_gamma                90
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_cell_length_b                   10.6828(9)
_cell_length_c                   25.135(2)
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_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.25
_cell_volume                     4567.5(12)
_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'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT (Sheldrick, 2015) Acta Cryst., A71, 3-8'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32541
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.436
_diffrn_reflns_theta_min         2.074
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_T_max  0.7641
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       Plate
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_refine_diff_density_max         0.419
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0670
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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^)+(0.0335P)^2^+0.0114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5990
_reflns_number_total             8422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07359b2.cif
_cod_data_source_block           NAP80FMI
_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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573922
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.630
_shelx_estimated_absorpt_t_max   0.801
_shelx_res_checksum              26917