Two New Neptunyl(V) Selenites: A Novel Cation-Cation Interaction Framework in (NpO2)3(OH)(SeO3)(H2O)2.H2O and a Uranophane-Type Sheet in Na(NpO2)(SeO3)(H2O)
Geng Bang Jin; S. Skanthakumar; L. Soderholm; Inorganic Chemistry 50 (2011) 6297–6303; doi:10.1021/ic200696g

data_4325535
_publ_section_title
;
 Two New Neptunyl(V) Selenites: A Novel Cation-Cation Interaction
 Framework in (NpO2)3(OH)(SeO3)(H2O)2.H2O and a Uranophane-Type Sheet in
 Na(NpO2)(SeO3)(H2O)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6297
_journal_page_last               6303
_journal_paper_doi               10.1021/ic200696g
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         '(Np O2)3 (OH) (Se O3) (H2 O)2 H2O'
_chemical_formula_sum            'H7 Np3 O13 Se'
_chemical_formula_weight         1005.02
_chemical_name_common
'Hydroxotris(dioxoneptunium(V)) selenite trihydrate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.5490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6363(8)
_cell_length_b                   15.4395(19)
_cell_length_c                   11.5829(14)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.47
_cell_measurement_theta_min      4.12
_cell_volume                     1153.8(2)
_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 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18891
_diffrn_reflns_theta_full        33.47
_diffrn_reflns_theta_max         33.47
_diffrn_reflns_theta_min         4.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    30.036
_exptl_absorpt_correction_T_max  0.0939
_exptl_absorpt_correction_T_min  0.0053
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'faces indexed'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    5.786
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.123
_refine_diff_density_max         4.662
_refine_diff_density_min         -2.530
_refine_diff_density_rms         0.509
_refine_ls_extinction_coef       0.00145(9)
_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   1.319
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         4336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.319
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0208P)^2^+31.5726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                4279
_reflns_number_total             4336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200696g_si_001_1.cif
_cod_data_source_block           compound(1)
_cod_database_code               4325535