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_1572063
_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         'C32 H28 F6 Fe N2 O4, C6 H12'
_chemical_formula_sum            'C38 H40 F6 Fe N2 O4'
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;
2024-03-06 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
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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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'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_l_min       -42
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.64a (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    1.424
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.400
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         78215
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_refine_ls_R_factor_all          0.1161
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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^)+(0.1217P)^2^+3.4697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2310
_refine_ls_wR_factor_ref         0.2484
_reflns_Friedel_coverage         0.000
_reflns_number_gt                55547
_reflns_number_total             78215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cy00372a3.cif
_cod_data_source_block           lk39db
_cod_depositor_comments
'Adding full bibliography for 1572060--1572070.cif.'
_cod_original_cell_volume        3538.46(8)
_cod_database_code               1572063
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.992
_oxdiff_exptl_absorpt_empirical_full_min 0.825
_oxdiff_exptl_absorpt_empirical_full_max 1.379
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_shelx_res_checksum              34811
_shelx_hkl_checksum              69947