Frontier orbitals of photosubstitutionally active ruthenium complexes: an experimental study of the spectator ligands’ electronic properties influence on photoreactivity
Jang, Hyo Jin; Hopkins, Samantha L.; Siegler, Maxime A.; Bonnet, Sylvestre; Dalton Trans.  (2017) –; doi:10.1039/C7DT01540B

data_7043727
_publ_section_title
;
 Frontier orbitals of photosubstitutionally active ruthenium complexes: an
 experimental study of the spectator ligands&#x2019; electronic properties
 influence on photoreactivity
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01540B
_journal_year                    2017
_chemical_formula_moiety         "'C27 H17 Cl F6 N5 Ru, F6 P, C3 H6 O'"
_chemical_formula_sum            'C30 H23 Cl F12 N5 O P Ru'
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_space_group_name_Hall           '-P 2yn'
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2017-04-19 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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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            black
_exptl_crystal_density_diffrn    1.511
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_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0596P)^2^+1.9990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6016
_reflns_number_total             7464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01540b2.cif
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_shelx_shelxl_version_number     2014/7
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