Reinvestigation of Np2Se5: A Clear Divergence from Th2S5 and Th2Se5 in Chalcogen-Chalcogen and Metal-Chalcogen Interactions
Geng Bang Jin; Yung-Jin Hu; Brian Bellott; S. Skanthakumar; Richard G. Haire; L. Soderholm; James A. Ibers; Inorganic Chemistry 52 (2013) 9111–9118; doi:10.1021/ic401384t

data_4335678
_publ_contact_author_address
;
       Chemical Sciences and Engineering Division
       Argonne National Laboratory
       Argonne, IL 60439, 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
;
 Reinvestigation of Np2Se5: A Clear Divergence from Th2S5 and Th2Se5 in
 Chalcogen-Chalcogen and Metal-Chalcogen Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9111
_journal_page_last               9118
_journal_paper_doi               10.1021/ic401384t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'Np2 Se5'
_chemical_formula_sum            'Np2 Se5'
_chemical_formula_weight         868.80
_chemical_name_common            'Neptunium selenide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :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            2
_cell_length_a                   5.4488(3)
_cell_length_b                   5.4488(3)
_cell_length_c                   10.6428(7)
_cell_measurement_reflns_used    2940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.88
_cell_measurement_theta_min      3.83
_cell_volume                     315.98(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0124
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5288
_diffrn_reflns_theta_full        33.94
_diffrn_reflns_theta_max         33.94
_diffrn_reflns_theta_min         3.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    61.365
_exptl_absorpt_correction_T_max  0.132
_exptl_absorpt_correction_T_min  0.041
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'faces indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.131
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.033
_refine_diff_density_max         2.203
_refine_diff_density_min         -2.654
_refine_diff_density_rms         0.389
_refine_ls_extinction_coef       0.0056(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   1.369
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.369
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0188
_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+(0.0216P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0428
_reflns_number_gt                347
_reflns_number_total             376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401384t_si_001.cif
_cod_data_source_block           final
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               4335678