Further insights into intermediate- and mixed-valency in neptunium oxoanion compounds: structure and absorption spectroscopy of K(2)[(NpO(2))(3)B(10)O(16)(OH)(2)(NO(3))(2)].
Wang, Shuao; Alekseev, Evgeny V.; Depmeier, Wulf; Albrecht-Schmitt, Thomas E; Chemical communications (Cambridge, England) 46 (2010) 3955–3957; doi:10.1039/c002588g

data_7105600
_publ_section_title
;
 Further insights into intermediate- and mixed-valency in neptunium
 oxoanion compounds: structure and absorption spectroscopy of
 K(2)[(NpO(2))(3)B(10)O(16)(OH)(2)(NO(3))(2)].
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3955
_journal_page_last               3957
_journal_paper_doi               10.1039/c002588g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety
'K2[(Np(VI)O2) (Np(V)O2)2 B10 O16 (OH)2](NO3)2'
_chemical_formula_sum            'B10 K2 N2 Np3 O30'
_chemical_formula_weight         1405.32
_chemical_melting_point          ?
_chemical_name_common            'Potassium neptunium nitratoborate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.922(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.599(5)
_cell_length_b                   16.026(12)
_cell_length_c                   11.053(9)
_cell_measurement_reflns_used    2026
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.24
_cell_volume                     1168.8(16)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1462
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10978
_diffrn_reflns_theta_full        24.88
_diffrn_reflns_theta_max         24.88
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    13.738
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    3.993
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tablet
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.047
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.009
_refine_diff_density_max         3.602
_refine_diff_density_min         -2.555
_refine_diff_density_rms         0.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2026
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0765P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                1447
_reflns_number_total             2026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002588g.txt
_cod_data_source_block           KNpBNO
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'n/a' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' 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_cell_volume        1168.7(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7105600