Neptunium Thiophosphate Chemistry: Intermediate Behavior between Uranium and Plutonium
Geng Bang Jin; S. Skanthakumar; Richard G. Haire; L. Soderholm; James A. Ibers; Inorganic Chemistry 50 (2011) 9688–9695; doi:10.1021/ic201493w

data_4326410
_publ_contact_author_address
;
       Chemical Sciences and Engineering Division
       Argonne National Laboratory
       Argonne, IL 60439, USA

       Department of Chemistry
       Northwestern University
       2145 Sheridan Road
       Evanston, IL 60208-3113, USA
;
_publ_contact_author_email       gjin@anl.gov
_publ_contact_author_fax         '+1 630 252 4225'
_publ_contact_author_name        'Geng Bang Jin'
_publ_contact_author_phone       '+1 630 252 3658'
_publ_section_title
;
 Neptunium Thiophosphate Chemistry: Intermediate Behavior between Uranium
 and Plutonium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9688
_journal_page_last               9695
_journal_paper_doi               10.1021/ic201493w
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'Np P S4'
_chemical_formula_sum            'Np P S4'
_chemical_formula_weight         396.21
_chemical_name_common            'Neptunium orthothiophosphate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                90.00
_cell_formula_units_Z            16
_cell_length_a                   10.8525(6)
_cell_length_b                   10.8525(6)
_cell_length_c                   19.2486(11)
_cell_measurement_reflns_used    8408
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.76
_cell_measurement_theta_min      2.83
_cell_volume                     2267.0(2)
_computing_cell_refinement       'APEX2 v2.0-2 (Bruker, 2005)'
_computing_data_collection       'APEX2 v2.1-4 (Bruker, 2007)'
_computing_data_reduction        'SAINT version 7.23a (Bruker, 2005)'
_computing_molecular_graphics    'CrystalMaker for Windows ver. 2.0.6 (2008)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18925
_diffrn_reflns_theta_full        33.94
_diffrn_reflns_theta_max         33.94
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    19.929
_exptl_absorpt_correction_T_max  0.13991
_exptl_absorpt_correction_T_min  0.04230
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'faces indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.643
_exptl_crystal_description       prism
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.168
_refine_diff_density_max         2.041
_refine_diff_density_min         -2.492
_refine_diff_density_rms         0.298
_refine_ls_extinction_coef       0.00165(7)
_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   2.527
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         1144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.527
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0219
_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 
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0198P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                1016
_reflns_number_total             1144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201493w_si_001_2.cif
_cod_data_source_block           compound(1)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               4326410