Three New Sodium Neptunyl(V) Selenate Hydrates: Structures, Raman Spectroscopy, and Magnetism
Geng Bang Jin; S. Skanthakumar; L. Soderholm; Inorganic Chemistry 51 (2012) 3220–3230; doi:10.1021/ic202703j

data_4328578
_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
;
 Three New Sodium Neptunyl(V) Selenate Hydrates: Structures, Raman
 Spectroscopy, and Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3220
_journal_page_last               3230
_journal_paper_doi               10.1021/ic202703j
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Na3 (Np O2) (Se O4)2 (H2 O)'
_chemical_formula_sum            'H2 Na3 Np O11 Se2'
_chemical_formula_weight         641.91
_chemical_name_common
'Trisodium dioxoneptunium(V) bis(selenate) hydrate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.113(3)
_cell_angle_beta                 95.914(3)
_cell_angle_gamma                112.149(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9742(12)
_cell_length_b                   7.9833(14)
_cell_length_c                   9.6904(17)
_cell_measurement_reflns_used    3197
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.20
_cell_measurement_theta_min      4.93
_cell_volume                     496.57(15)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 0.994
_diffrn_measured_fraction_theta_max 0.933
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8525
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.51
_diffrn_reflns_theta_min         4.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.974
_exptl_absorpt_correction_T_max  0.328
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.293
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.062
_refine_diff_density_max         2.094
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3630
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0288
_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 w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                3107
_reflns_number_total             3630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202703j_si_001_3.cif
_cod_data_source_block           compound(2)
_cod_database_code               4328578