2,3-Diamino-4,5-diarylcyclopentadienone iron carbonyl complexes as catalysts for reductive amination reactions
Körner, Lukas; Bockfeld, Dirk; Bannenberg, Thomas; Tamm, Matthias; Catalysis Science & Technology 14 (2024) 4522–4532; doi:10.1039/D4CY00372A

data_1572066
_publ_section_title
;
 2,3-Diamino-4,5-diarylcyclopentadienone iron carbonyl complexes as
 catalysts for reductive amination reactions
;
_journal_issue                   16
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              4522
_journal_page_last               4532
_journal_paper_doi               10.1039/D4CY00372A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C38 H46 Fe N2 O4, C H Cl3'
_chemical_formula_sum            'C39 H47 Cl3 Fe N2 O4'
_chemical_formula_weight         769.98
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_audit_update_record
;
2024-03-06 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
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_computing_data_reduction        'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
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'OLEX2 v1.3 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
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'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)'
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'SHELXT 2018/2 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
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_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_device       'four-circle diffractometer'
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'XtaLAB Synergy, Single source at home/near, HyPix'
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_diffrn_radiation_monochromator  mirror
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.56a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       'fragment of block'
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
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_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0443P)^2^+1.0640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7775
_reflns_number_total             7933
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cy00372a3.cif
_cod_data_source_block           lk34db
_cod_depositor_comments
'Adding full bibliography for 1572060--1572070.cif.'
_cod_original_cell_volume        1878.73(7)
_cod_database_code               1572066
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.298
_shelx_estimated_absorpt_t_max   0.637
_oxdiff_exptl_absorpt_empirical_full_min 0.820
_oxdiff_exptl_absorpt_empirical_full_max 1.354
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_shelx_res_checksum              54624
_shelx_hkl_checksum              7445