Interaction of Transuranium Elements with Biologically Important Molecules: Structural and Spectroscopic Study of Np(V) Complexes with Imidazole
Grigory B. Andreev; Nina A. Budantseva; Ivan G. Tananaev; Boris F. Myasoedov; Inorganic Chemistry 48 (2009) 1232–1235; doi:10.1021/ic801882p

data_4301325
_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 Molecules:
Structural and Spectroscopic Study of Np(V) Complexes with Imidazole
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1232
_journal_page_last               1235
_journal_paper_doi               10.1021/ic801882p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C20 H24 N12 Np2 O8 , 5(C3 H4 N2), (H2 O)'
_chemical_formula_sum            'C35 H46 N22 Np2 O9'
_chemical_formula_weight         1392.94
_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
_cell_angle_alpha                101.988(3)
_cell_angle_beta                 94.976(3)
_cell_angle_gamma                104.996(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7602(4)
_cell_length_b                   10.8928(5)
_cell_length_c                   23.8816(12)
_cell_measurement_temperature    100(2)
_cell_volume                     2372.37(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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    0.0389
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            34563
_diffrn_reflns_theta_full        33.00
_diffrn_reflns_theta_max         33.00
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    4.431
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'APEX 2 (Bruker, 2006)'
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.629
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         17702
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0290P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                14095
_reflns_number_total             17705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801882p_si_001_2.cif
_cod_data_source_block           2
_cod_database_code               4301325