gem-Dialkyl Effect in Diphosphine Ligands: Synthesis, Coordination Behavior, and Application in Pd-Catalyzed Hydroformylation
Tay, Dillon W. P.; Nobbs, James D.; Romain, Charles; White, Andrew J. P.; Aitipamula, Srinivasulu; van Meurs, Martin; Britovsek, George J. P.; ACS Catalysis 10 (2019) 663–; doi:10.1021/acscatal.9b03007

data_4517213
_publ_section_title
;
 gem-Dialkyl Effect in Diphosphine Ligands: Synthesis, Coordination
 Behavior, and Application in Pd-Catalyzed Hydroformylation
;
_journal_issue                   1
_journal_name_full               'ACS Catalysis'
_journal_page_first              663
_journal_paper_doi               10.1021/acscatal.9b03007
_journal_volume                  10
_journal_year                    2019
_chemical_formula_moiety         'C54 H52 P4 Pd, 2(C2 F3 O2)'
_chemical_formula_sum            'C58 H52 F6 O4 P4 Pd'
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_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0382
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_diffrn_measurement_method       'omega scans'
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_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.986
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_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'Pale yellow'
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_exptl_crystal_size_mid          0.388
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_refine_ls_number_restraints     0
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+1.5616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4263
_reflns_number_total             5026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs9b03007_si_002.cif
_cod_data_source_block           Pd-L1_2-CF3CO2_2
_cod_depositor_comments
'Adding full bibliography for 4517213--4517216.cif.'
_cod_original_cell_volume        2515.79(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4517213
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_shelx_hkl_checksum              96378