Ultrafast Photoinduced Electron Transfer from Peroxide Dianion.
Anderson, Bryce L.; Maher, Andrew G.; Nava, Matthew; Lopez, Nazario; Cummins, Christopher C.; Nocera, Daniel G.; The journal of physical chemistry. B 119 (2015) 7422–7429; doi:10.1021/jp5110505

data_1518760
_publ_section_title
;
 Ultrafast Photoinduced Electron Transfer from Peroxide Dianion.
;
_journal_issue                   24
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              7422
_journal_page_last               7429
_journal_paper_doi               10.1021/jp5110505
_journal_volume                  119
_journal_year                    2015
_chemical_formula_sum            'C193.98 H267.94 N41 O29 Ru2'
_chemical_formula_weight         3840.36
_chemical_name_common            Rubpyperoxocryptand
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.7900(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.8268(15)
_cell_length_b                   17.7117(9)
_cell_length_c                   38.0786(19)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    15(2)
_cell_measurement_theta_max      14.23
_cell_measurement_theta_min      2.33
_cell_volume                     19975.2(17)
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      15(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Si 1 1 1'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            97307
_diffrn_reflns_theta_full        14.25
_diffrn_reflns_theta_max         14.25
_diffrn_reflns_theta_min         0.63
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_correction_T_min  0.9974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8155
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.073
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1257
_refine_ls_number_reflns         17400
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1156P)^2^+138.6294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.2154
_reflns_number_gt                13803
_reflns_number_total             17400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp5110505_si_002.cif
_cod_data_source_block           Rubpyperoxocryptand
_cod_depositor_comments          'Adding full bibliography for 1518760.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1518760