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_4301326
_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         'C12 H16 N9 Np O4'
_chemical_formula_sum            'C12 H16 N9 Np O4'
_chemical_formula_weight         587.34
_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                101.547(3)
_cell_angle_beta                 104.552(3)
_cell_angle_gamma                95.024(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0715(4)
_cell_length_b                   8.0920(5)
_cell_length_c                   14.5070(8)
_cell_measurement_temperature    100(2)
_cell_volume                     889.01(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.992
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22712
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    5.884
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'APEX 2 (Bruker, 2006)'
_exptl_crystal_density_diffrn    2.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.522
_refine_diff_density_min         -2.005
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0500
_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^)+(0.1000P)^2^+6.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                4931
_reflns_number_total             5150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801882p_si_001_3.cif
_cod_data_source_block           3
_cod_database_code               4301326