Interaction of Transuranium Elements with Biologically Important Ligands: Structural and Spectroscopic Evidence for Nucleotide Coordination to Plutonium
Grigory Andreev; Nina Budantseva; Marina Sokolova; Ivan Tananaev; Boris Myasoedov; Inorganic Chemistry 48 (2009) 2343–2345; doi:10.1021/ic802053s

data_4301707
_publ_contact_author_address
;
A. N. Frumkin Institute of Physical Chemistry and 
Electrochemistry, 31 Leninskiy pr., Moscow, 119991, Russia
;
_publ_contact_author_email       grigory_andreev@mail.ru
_publ_contact_author_name        'Grigory Andreev'
_publ_section_title
;
Interaction of Transuranium Elements with Biologically Important Ligands:
Structural and Spectroscopic Evidence for Nucleotide Coordination to
Plutonium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2343
_journal_page_last               2345
_journal_paper_doi               10.1021/ic802053s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C36 H68 N20 O60 P4 Pu4, 4(N O3), 2(H2 O)'
_chemical_formula_sum            'C36 H72 N24 O74 P4 Pu4'
_chemical_formula_weight         3105.19
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.563(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.8560(7)
_cell_length_b                   12.9317(4)
_cell_length_c                   13.5287(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4503.5(2)
_computing_cell_refinement       'APEX 2 (Bruker, 2006)'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'APEX 2 (Bruker, 2006)'
_computing_molecular_graphics    'APEX 2 (Bruker, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX II area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51966
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    3.099
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'APEX 2 (Bruker, 2006)'
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         4.360
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.242
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.034(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         13085
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+3.9017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                10993
_reflns_number_total             13085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802053s_si_002.cif
_cod_data_source_block           pu
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4301707