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_4501487
_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         'C20 H34 N4 O10 Pu'
_chemical_formula_sum            'C20 H34 N4 O10 Pu'
_chemical_formula_weight         729.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.255(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0236(5)
_cell_length_b                   18.4311(12)
_cell_length_c                   10.5097(7)
_cell_measurement_temperature    296(2)
_cell_volume                     1329.51(16)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10292
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    2.535
_exptl_absorpt_correction_T_max  0.5167
_exptl_absorpt_correction_T_min  0.3468
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0001(2)
_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   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0128P)^2^+2.6144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                1735
_reflns_number_total             2424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100015t_si_002.cif
_cod_data_source_block           PuO2(NO3)2(NCP)2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4501487