Preparation and structures of homoleptic Pu(III) and U(III) acetonitrile salts
Enriquez, Alejandro E.; Matonic, John H.; Scott, Brian L.; Neu, Mary P.; Chemical Communications (Cambridge, United Kingdom)  (2003) 1892–1893; doi:10.1039/b303558a

data_7113504
_publ_section_title
;
 Preparation and structures of homoleptic Pu(III) and U(III) acetonitrile
 salts
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   15
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1892
_journal_page_last               1893
_journal_paper_doi               10.1039/b303558a
_journal_year                    2003
_chemical_formula_sum            'C18 H27 I3 N9 O0 U'
_chemical_formula_weight         988.22
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.974(4)
_cell_length_b                   10.974(4)
_cell_length_c                   24.475(11)
_cell_measurement_temperature    203(2)
_cell_volume                     2552.6(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker P4/CCD'
_diffrn_measurement_method       '/f and /w 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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            6253
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        '< 2'
_exptl_absorpt_coefficient_mu    7.508
_exptl_absorpt_correction_T_max  0.3151
_exptl_absorpt_correction_T_min  0.1532
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1347
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.273
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.052
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0737
_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^)+(0.0387P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                1141
_reflns_number_total             1329
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103807
_cod_data_source_file            b303558a.txt
_cod_data_source_block           ccd615
_cod_original_cell_volume        2552.7(16)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7113504