#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:37:04 +0100 (Tue 22 de Mar de 2016) $
#$Revision: 179119 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/81/4308168.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4308168
loop_
_publ_author_name
'Travis H. Bray'
'Jie Ling'
'Eun Sang Choi'
'James S. Brooks'
'James V. Beitz'
'Richard E. Sykora'
'Richard G. Haire'
'David M. Stanbury'
'Thomas E. Albrecht-Schmitt'
_publ_section_title
;
Critical Role of Water Content in the Formation and Reactivity of Uranium,
Neptunium, and Plutonium Iodates under Hydrothermal Conditions:
Implications for the Oxidative Dissolution of Spent Nuclear Fuel
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3663
_journal_page_last               3668
_journal_paper_doi               10.1021/ic070170d
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'I4 Np O12'
_chemical_formula_sum            'I4 Np O12'
_chemical_formula_weight         936.60
_chemical_name_common            'Neptunium(IV) iodate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8790(5)
_cell_length_b                   9.8790(5)
_cell_length_c                   5.3063(4)
_cell_measurement_reflns_used    630
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      4.13
_cell_volume                     517.87(5)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Shledrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Shledrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '/w scans'
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4357
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         4.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.017
_exptl_absorpt_correction_T_max  0.2037
_exptl_absorpt_correction_T_min  0.1081
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXREP
_exptl_crystal_colour            grey-green-black
_exptl_crystal_density_diffrn    6.006
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'octagonal bipyramid'
_exptl_crystal_F_000             802
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.960
_refine_diff_density_min         -1.631
_refine_diff_density_rms         0.289
_refine_ls_extinction_coef       0.0115(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.328
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.328
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0263P)²+4.2849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                630
_reflns_number_total             634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070170dsi20070130_120138.cif
_cod_data_source_block           final
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'nm' 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      'P 42/n'
_cod_database_code               4308168
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Np1 Np -0.2500 0.7500 0.2500 0.00694(19) Uani 1 4 d S . .
I1 I 0.02735(4) 0.75159(4) -0.21763(8) 0.00696(19) Uani 1 1 d . . .
O1 O -0.0560(4) 0.8296(4) 0.0496(8) 0.0098(8) Uani 1 1 d . . .
O2 O 0.1604(5) 0.8720(5) -0.2510(9) 0.0132(9) Uani 1 1 d . . .
O3 O -0.0944(4) 0.8223(4) -0.4411(8) 0.0112(8) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Np1 0.0095(2) 0.0095(2) 0.0018(3) 0.000 0.000 0.000
I1 0.0075(2) 0.0079(2) 0.0055(3) 0.00008(12) 0.00010(12) 0.00016(12)
O1 0.0118(19) 0.014(2) 0.0042(19) -0.0005(16) 0.0000(15) 0.0017(15)
O2 0.009(2) 0.013(2) 0.017(2) -0.0005(16) 0.0015(15) -0.0030(18)
O3 0.016(2) 0.0120(19) 0.0058(19) 0.0017(16) -0.0034(16) 0.0018(16)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Np Np -11.4937 4.1493 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Np1 O1 102.04(9) 2_465 8_666 ?
O1 Np1 O1 102.04(9) 2_465 7_466 ?
O1 Np1 O1 125.7(2) 8_666 7_466 ?
O1 Np1 O1 125.7(2) 2_465 . ?
O1 Np1 O1 102.04(9) 8_666 . ?
O1 Np1 O1 102.04(9) 7_466 . ?
O1 Np1 O3 163.00(16) 2_465 1_556 ?
O1 Np1 O3 69.73(14) 8_666 1_556 ?
O1 Np1 O3 73.24(14) 7_466 1_556 ?
O1 Np1 O3 71.25(15) . 1_556 ?
O1 Np1 O3 73.24(14) 2_465 7_465 ?
O1 Np1 O3 163.00(16) 8_666 7_465 ?
O1 Np1 O3 71.25(15) 7_466 7_465 ?
O1 Np1 O3 69.73(14) . 7_465 ?
O3 Np1 O3 118.90(13) 1_556 7_465 ?
O1 Np1 O3 71.25(15) 2_465 2_466 ?
O1 Np1 O3 73.24(14) 8_666 2_466 ?
O1 Np1 O3 69.73(14) 7_466 2_466 ?
O1 Np1 O3 163.00(16) . 2_466 ?
O3 Np1 O3 91.9(2) 1_556 2_466 ?
O3 Np1 O3 118.90(13) 7_465 2_466 ?
O1 Np1 O3 69.73(14) 2_465 8_665 ?
O1 Np1 O3 71.25(15) 8_666 8_665 ?
O1 Np1 O3 163.00(16) 7_466 8_665 ?
O1 Np1 O3 73.24(14) . 8_665 ?
O3 Np1 O3 118.90(13) 1_556 8_665 ?
O3 Np1 O3 91.9(2) 7_465 8_665 ?
O3 Np1 O3 118.90(13) 2_466 8_665 ?
O2 I1 O1 97.4(2) . . ?
O2 I1 O3 99.6(2) . . ?
O1 I1 O3 92.66(19) . . ?
I1 O1 Np1 126.0(2) . . ?
I1 O3 Np1 139.9(2) . 1_554 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Np1 O1 2.329(4) 2_465 ?
Np1 O1 2.329(4) 8_666 ?
Np1 O1 2.329(4) 7_466 ?
Np1 O1 2.329(4) . ?
Np1 O3 2.358(4) 1_556 ?
Np1 O3 2.358(4) 7_465 ?
Np1 O3 2.358(4) 2_466 ?
Np1 O3 2.358(4) 8_665 ?
I1 O2 1.782(5) . ?
I1 O1 1.811(4) . ?
I1 O3 1.827(4) . ?
O3 Np1 2.358(4) 1_554 ?
