Molecular and Crystal Structures of Plutonyl(VI) Nitrate Complexes withN-Alkylated 2-Pyrrolidone Derivatives: Cocrystallization Potentiality of UVIand PuVI
Kim, Seong-Yun; Takao, Koichiro; Haga, Yoshinori; Yamamoto, Etsuji; Kawata, Yoshihisa; Morita, Yasuji; Nishimura, Kenji; Ikeda, Yasuhisa; Crystal Growth & Design 10 (2010) 2033–; doi:10.1021/cg100015t

data_4501488
_publ_section_title
;
 Molecular and Crystal Structures of Plutonyl(VI) Nitrate Complexes
 withN-Alkylated 2-Pyrrolidone Derivatives: Cocrystallization Potentiality
 of UVIand PuVI
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2033
_journal_paper_doi               10.1021/cg100015t
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C18 H34 N4 O10 Pu'
_chemical_formula_sum            'C18 H34 N4 O10 Pu'
_chemical_formula_weight         705.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                100.2040(10)
_cell_angle_beta                 98.4020(10)
_cell_angle_gamma                112.9790(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8161(3)
_cell_length_b                   10.3389(3)
_cell_length_c                   14.5174(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1296.74(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12845
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    2.587
_exptl_absorpt_correction_T_max  0.4243
_exptl_absorpt_correction_T_min  0.3579
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         2.064
_refine_diff_density_min         -2.039
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                5238
_reflns_number_total             5931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100015t_si_002.cif
_cod_data_source_block           PuO2(NO3)2(NNpP)2
_cod_database_code               4501488