Near-infrared-induced electron transfer of an uranyl macrocyclic complex without energy transfer to dioxygen
Christina M. Davis; Kei Ohkubo; I-Ting Ho; Zhan Zhang; Masatoshi Ishida; Yuanyuan Fang; Vincent M. Lynch; Karl M. Kadish; Jonathan L. Sessler; Shunichi Fukuzumi; Chem.Commun. 51 (2015) 6757–; doi:10.1039/C5cc00903K

data_7116924
_publ_section_title
;
 Near-infrared-induced electron transfer of an uranyl macrocyclic complex
 without energy transfer to dioxygen
;
_journal_name_full               Chem.Commun.
_journal_page_first              6757
_journal_paper_doi               10.1039/C5cc00903K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C45 H40 Ag0 Cl7 F0 N5 O11 P0 Sb U Zn0'
_chemical_formula_weight         1434.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-25 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                89.696(2)
_cell_angle_beta                 77.054(2)
_cell_angle_gamma                84.978(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3488(5)
_cell_length_b                   15.1997(7)
_cell_length_c                   16.7191(6)
_cell_measurement_temperature    163(2)
_cell_volume                     2552.93(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36741
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    4.126
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1390
_refine_diff_density_max         4.937
_refine_diff_density_min         -2.413
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         8963
_refine_ls_number_restraints     411
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.145
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0678P)^2^+28.9205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                7166
_reflns_number_total             8963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00903k2.cif
_cod_data_source_block           shelxl
_cod_database_code               7116924