Syntheses, Structures, and Magnetic Properties of Np3S5 and Np3Se5
Geng Bang Jin; S. Skanthakumar; Richard G. Haire; L. Soderholm; James A. Ibers; Inorganic Chemistry 50 (2011) 1084–1088; doi:10.1021/ic101915x

data_4324352
_publ_section_title
;
 Syntheses, Structures, and Magnetic Properties of Np3S5 and Np3Se5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1084
_journal_page_last               1088
_journal_paper_doi               10.1021/ic101915x
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'Np3 Se5'
_chemical_formula_sum            'Np3 Se5'
_chemical_formula_weight         1105.80
_chemical_name_common            'Neptunium selenide'
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   12.2863(5)
_cell_length_b                   8.3499(4)
_cell_length_c                   7.7583(3)
_cell_measurement_reflns_used    8891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.85
_cell_measurement_theta_min      2.95
_cell_volume                     795.92(6)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13778
_diffrn_reflns_theta_full        33.91
_diffrn_reflns_theta_max         33.91
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    61.639
_exptl_absorpt_correction_T_max  0.1655
_exptl_absorpt_correction_T_min  0.0276
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'faces indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.228
_exptl_crystal_description       prism
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.037
_refine_diff_density_max         1.963
_refine_diff_density_min         -2.030
_refine_diff_density_rms         0.461
_refine_ls_extinction_coef       0.00137(6)
_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   1.863
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.863
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0222
_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+(0.0101P)^2^+0.0000sin\q/\l] 

 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0474
_reflns_number_gt                1625
_reflns_number_total             1668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101915x_si_001_2.cif
_cod_data_source_block           Np3Se5
_cod_database_code               4324352