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_4325536
_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         'Na (Np O2) (Se O3) (H2 O)'
_chemical_formula_sum            'H2 Na Np O6 Se'
_chemical_formula_weight         436.97
_chemical_name_common            'Sodium dioxoneptunium(V) selenite hydrate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 112.005(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.874(4)
_cell_length_b                   7.271(2)
_cell_length_c                   6.7583(18)
_cell_measurement_reflns_used    3079
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.84
_cell_measurement_theta_min      4.92
_cell_volume                     677.7(3)
_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 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5364
_diffrn_reflns_theta_full        33.08
_diffrn_reflns_theta_max         33.08
_diffrn_reflns_theta_min         4.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.731
_exptl_absorpt_correction_T_max  0.6307
_exptl_absorpt_correction_T_min  0.1059
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'faces indexed'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.283
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.020
_refine_diff_density_max         12.777
_refine_diff_density_min         -4.200
_refine_diff_density_rms         0.668
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0737P)^2^+13.6890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                1148
_reflns_number_total             1305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200696g_si_001_2.cif
_cod_data_source_block           compound(2)
_cod_database_code               4325536