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_7043732
_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         'C32 H22 F6 N6 Ru, 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C35 H28 F18 N6 O P2 Ru'
_chemical_formula_weight         1053.64
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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;
2017-04-19 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;
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_computing_cell_refinement
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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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_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0445
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_exptl_absorpt_coefficient_mu    4.586
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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)
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            red
_exptl_crystal_density_diffrn    1.582
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_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     1150
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0778P)^2^+3.8240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7432
_reflns_number_total             8673
_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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