Enhanced product selectivity promoted by remote metal coordination in acceptor-free alcohol dehydrogenation catalysis.
Valencia, Marta; Müller-Bunz, Helge; Gossage, Robert A.; Albrecht, Martin; Chemical communications (Cambridge, England) 52 (2016) 3344–3347; doi:10.1039/c6cc00267f

data_7118508
_publ_section_title
;
 Enhanced product selectivity promoted by remote metal coordination in
 acceptor-free alcohol dehydrogenation catalysis.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3344
_journal_page_last               3347
_journal_paper_doi               10.1039/c6cc00267f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C23 H27 Cl Ir N5, 2 (C F3 O3 S)'
_chemical_formula_sum            'C25 H27 Cl F6 Ir N5 O6 S2'
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_chemical_name_systematic
; 
 ? 
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2015-11-03 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
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_cell_angle_alpha                90.00
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_cell_measurement_temperature    100(2)
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CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
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CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
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CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_full 0.989
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_diffrn_reflns_av_sigmaI/netI    0.0772
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CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
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) 
;
_exptl_crystal_colour            'clear yellow'
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.1879
_exptl_crystal_size_mid          0.0295
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_refine_diff_density_max         2.234
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_refine_ls_extinction_coef       0.00034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                5078
_reflns_number_total             6356
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6cc00267f2.cif
_cod_data_source_block           alb253_2
_cod_depositor_comments
'Adding full bibliography for 7118507--7118508.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7118508