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_4001504
_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_moiety         '(Na) (NpO2) (SO4) (H2O)'
_chemical_formula_sum            'H1.6 Na0.8 Np0.8 O5.6 S0.8'
_chemical_formula_weight         324.85
_chemical_name_common            'sodium neptunyl sulfate hydrate'
_chemical_name_systematic
; 
sodium neptunyl sulfate dihydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.366(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            20
_cell_length_a                   18.3638(13)
_cell_length_b                   5.6424(4)
_cell_length_c                   23.5512(17)
_cell_measurement_reflns_used    11701
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      34.51
_cell_measurement_theta_min      2.5
_cell_volume                     2374.2(3)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (SHELXTL-NT; Bruker, 1998)'
_computing_molecular_graphics    CrystalMaker
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            11701
_diffrn_reflns_theta_full        34.50
_diffrn_reflns_theta_max         34.50
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.911
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via SADABS (SHELXTL-NT; Bruker 1998)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    4.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.155
_refine_diff_density_min         -2.228
_refine_diff_density_rms         0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         4817
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0190P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                3376
_reflns_number_total             4817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0523687si20051027_120850.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'H1.60 Na0.80 Np0.80 O5.60 S0.80'
_cod_database_code               4001504