Distant ultrafast energy transfer in a trimetallic {Ru-Ru-Cr} complex facilitated by hole delocalization.
Cadranel, Alejandro; Tate, Jaired E.; Oviedo, Paola S.; Yamazaki, Shiori; Hodak, José H; Baraldo, Luis M.; Kleiman, Valeria D.; Physical chemistry chemical physics : PCCP 19 (2017) 2882–2893; doi:10.1039/c6cp06562g

data_7227313
_publ_section_title
;
 Distant ultrafast energy transfer in a trimetallic {Ru-Ru-Cr} complex
 facilitated by hole delocalization.
;
_journal_issue                   4
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              2882
_journal_page_last               2893
_journal_paper_doi               10.1039/c6cp06562g
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C54 H45 Cr N16 O8 Ru2 S'
_chemical_formula_weight         1332.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2016-09-22 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_unetI/netI     0.1394
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_diffrn_reflns_point_group_measured_fraction_full 0.829
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_diffrn_reflns_theta_max         26.999
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_exptl_absorpt_coefficient_mu    0.686
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
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;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.06(7)
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_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0874
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1273P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_fraction_max     0.605
_reflns_number_gt                8209
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cp06562g2.cif
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_cod_depositor_comments
'Adding full bibliography for 7227313--7227314.cif.'
_cod_original_cell_volume        3384.0(6)
_cod_database_code               7227313
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_shelx_res_checksum              12572