Cation-Cation Interactions between Neptunyl(VI) Units
Shuao Wang; Juan Diwu; Evgeny V. Alekseev; Laurent J. Jouffret; Wulf Depmeier; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 51 (2012) 7016–7018; doi:10.1021/ic3009305

data_4329657
_publ_section_title
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 Cation-Cation Interactions between Neptunyl(VI) Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7016
_journal_page_last               7018
_journal_paper_doi               10.1021/ic3009305
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         Na[(NpO2)4B15O24(OH)5(H2O)](ClO4)0.75H2O
_chemical_formula_sum            'B15 Cl Na Np4 O42.75'
_chemical_formula_weight         1852.59
_chemical_name_common
'Sodium neptunyl(V/VI) borate perchlorate hydrate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.229(12)
_cell_angle_beta                 78.955(8)
_cell_angle_gamma                86.853(9)
_cell_formula_units_Z            2
_cell_length_a                   6.466(4)
_cell_length_b                   15.816(9)
_cell_length_c                   16.644(10)
_cell_measurement_reflns_used    7535
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      1.25
_cell_volume                     1661.0(17)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.1175
_diffrn_reflns_av_sigmaI/netI    0.1594
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19027
_diffrn_reflns_theta_full        27.69
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    12.653
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            'Nearly colourless'
_exptl_crystal_density_diffrn    3.704
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1634
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.007
_refine_diff_density_max         3.265
_refine_diff_density_min         -3.975
_refine_diff_density_rms         0.547
_refine_ls_extinction_coef       0.00039(6)
_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   0.959
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         7535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                4558
_reflns_number_total             7535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3009305_si_002.cif
_cod_data_source_block           NaNpBO-1
_cod_depositor_comments
;
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 
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_cod_database_code               4329657