A combined experimental and computational study on the reaction of fluoroarenes with Mg-Mg, Mg-Zn, Mg-Al and Al-Zn bonds.
Bakewell, Clare; Ward, Bryan J.; White, Andrew J. P.; Crimmin, Mark R.; Chemical science 9 (2018) 2348–2356; doi:10.1039/c7sc05059c

data_1548757
_publ_section_title
;
 A combined experimental and computational study on the reaction of
 fluoroarenes with Mg-Mg, Mg-Zn, Mg-Al and Al-Zn bonds.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2348
_journal_page_last               2356
_journal_paper_doi               10.1039/c7sc05059c
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C46 H58 Mg N4 Zn'
_chemical_formula_sum            'C46 H58 Mg N4 Zn'
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_space_group_crystal_system      monoclinic
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_symmetry_space_group_name_Hall  '-P 2yac'
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;
2017-09-20 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;
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_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
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; 
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            Colourless
_exptl_crystal_density_diffrn    1.175
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.7230P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                3275
_reflns_number_total             4100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc05059c3.cif
_cod_data_source_block           mesBDIMg-ZnBDImes
_cod_depositor_comments
'Adding full bibliography for 1548752--1548762.cif.'
_cod_original_cell_volume        2137.77(9)
_cod_database_code               1548757
_shelx_shelxl_version_number     2014/7
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