Crystal Structures and Magnetic Properties of NaK3(NpO2)4(SO4)4(H2O)2and NaNpO2SO4H2O: Cation−Cation Interactions in a Neptunyl Sulfate Framework
Forbes, Tori Z.; Burns, Peter. C.; Soderholm, L.; Skanthakumar, S.; Chemistry of Materials 18 (2006) 1643–; doi:10.1021/cm0523687

data_4001503
_publ_section_title
;
 Crystal Structures and Magnetic Properties of NaK3(NpO2)4(SO4)4(H2O)2and
 NaNpO2SO4H2O:&#x00A0; Cation&#x2212;Cation Interactions in a Neptunyl
 Sulfate Framework
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1643
_journal_paper_doi               10.1021/cm0523687
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'H K0.75 Na0.25 Np O6.5 S'
_chemical_formula_weight         409.14
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.6330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.0998(12)
_cell_length_b                   5.7030(4)
_cell_length_c                   23.1988(16)
_cell_measurement_temperature    293(2)
_cell_volume                     2317.0(3)
_computing_cell_refinement       'SMART-NT v5.0'
_computing_data_collection       'SMART-NT v5.0'
_computing_data_reduction        'SAINT-NT v5.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker PLATFORM with a SMART CCD detector'
_diffrn_measurement_method       \w
_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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            22579
_diffrn_reflns_theta_full        34.56
_diffrn_reflns_theta_max         34.56
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    18.825
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_correction_T_min  0.201
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'crystal was modelled as an elipsoid'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.248
_refine_diff_density_min         -2.777
_refine_diff_density_rms         0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4842
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+24.8345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                4310
_reflns_number_total             4842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0523687si20051027_120835.cif
_cod_data_source_block           publication_text
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'H K0.75 Na0.25 Np O6.50 S'
_cod_database_code               4001503