#------------------------------------------------------------------------------
#$Date: 2021-06-17 12:16:17 +0300 (Thu, 17 Jun 2021) $
#$Revision: 266530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/35/1563548.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_1563548
loop_
_publ_author_name
'Sigmon, Ginger E.'
'Burns, Peter C.'
_publ_section_title
;
 Crystal chemistry of thorium nitrates and chromates
;
_journal_issue                   7
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1604
_journal_page_last               1608
_journal_paper_doi               10.1016/j.jssc.2010.04.042
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'K+, Th4+, (NO3)-'
_chemical_formula_sum            'K2 N6 O18 Th'
_chemical_formula_weight         682.30
_chemical_name_systematic
;
 Potassium Thorium Hexanitrate
;
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.6060(11)
_cell_length_b                   13.6060(11)
_cell_length_c                   6.6411(6)
_cell_measurement_temperature    110(2)
_cell_volume                     1064.71(16)
_computing_cell_refinement       'SMART-NT v5.0'
_computing_data_collection       'SMART-NT v5.0'
_computing_data_reduction        'SMART-NT v5.0'
_computing_molecular_graphics    'CrystalMaker v2.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker PLATFORM with a Smart CCD detector'
_diffrn_measurement_method       ω
_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  0.1207
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21935
_diffrn_reflns_theta_full        34.53
_diffrn_reflns_theta_max         34.53
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    11.215
_exptl_absorpt_correction_T_max  0.0978
_exptl_absorpt_correction_T_min  0.0392
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    3.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.075
_refine_diff_density_max         2.133
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.711
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.711
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0226
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                2306
_reflns_number_total             2999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1604.CIF
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               1563548
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
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
Th1 Th 0.0000 0.0000 0.0000 0.00843(6) Uani 1 6 d S . .
Th2 Th 0.3333 0.6667 0.49404(2) 0.00837(5) Uani 1 3 d S . .
O1 O 0.25193(19) 0.0145(2) 0.3902(3) 0.0161(4) Uani 1 1 d . . .
O2 O 0.20389(18) 0.07150(18) 0.1197(3) 0.0132(4) Uani 1 1 d . . .
O3 O 0.07513(18) -0.06692(19) 0.2938(3) 0.0142(4) Uani 1 1 d . . .
O4 O 0.2390(2) 0.84959(19) 0.1052(3) 0.0163(4) Uani 1 1 d . . .
O5 O 0.45083(19) 0.57722(19) 0.6120(3) 0.0155(4) Uani 1 1 d . . .
O6 O 0.4060(2) 0.4608(2) 0.8655(4) 0.0217(5) Uani 1 1 d . . .
O7 O 0.21335(19) 0.7515(2) 0.3769(3) 0.0150(4) Uani 1 1 d . . .
O8 O 0.36150(18) 0.79911(19) 0.1945(3) 0.0137(4) Uani 1 1 d . . .
O9 O 0.29746(19) 0.52949(19) 0.7803(3) 0.0147(4) Uani 1 1 d . . .
N1 N 0.3854(2) 0.5202(2) 0.7581(4) 0.0137(5) Uani 1 1 d . . .
N2 N 0.2720(2) 0.8028(2) 0.2201(4) 0.0116(4) Uani 1 1 d . . .
N3 N 0.1803(2) 0.0063(2) 0.2733(4) 0.0117(4) Uani 1 1 d . . .
K1 K 0.32451(6) 0.31730(6) 0.21915(11) 0.01819(13) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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
O2 Th1 O2 180.00(5) 4 .
O2 Th1 O2 110.85(4) 4 5
O2 Th1 O2 69.15(4) . 5
O2 Th1 O2 69.15(4) 4 3
O2 Th1 O2 110.85(4) . 3
O2 Th1 O2 69.15(4) 5 3
O2 Th1 O2 110.85(4) 4 6
O2 Th1 O2 69.15(4) . 6
O2 Th1 O2 110.85(4) 5 6
O2 Th1 O2 180.0 3 6
O2 Th1 O2 69.15(4) 4 2
O2 Th1 O2 110.85(4) . 2
O2 Th1 O2 180.00(7) 5 2
O2 Th1 O2 110.85(4) 3 2
O2 Th1 O2 69.15(4) 6 2
O2 Th1 O3 64.55(7) 4 5
O2 Th1 O3 115.45(7) . 5
O2 Th1 O3 49.68(7) 5 5
O2 Th1 O3 68.21(7) 3 5
O2 Th1 O3 111.79(7) 6 5
O2 Th1 O3 130.32(7) 2 5
O2 Th1 O3 115.45(7) 4 2
O2 Th1 O3 64.55(7) . 2
O2 Th1 O3 130.32(7) 5 2
O2 Th1 O3 111.79(7) 3 2
O2 Th1 O3 68.21(7) 6 2
O2 Th1 O3 49.68(7) 2 2
O3 Th1 O3 180.00(12) 5 2
O2 Th1 O3 130.32(7) 4 .
O2 Th1 O3 49.68(7) . .
O2 Th1 O3 68.21(7) 5 .
O2 Th1 O3 64.55(7) 3 .
O2 Th1 O3 115.45(7) 6 .
O2 Th1 O3 111.79(7) 2 .
O3 Th1 O3 111.32(8) 5 .
O3 Th1 O3 68.68(8) 2 .
O2 Th1 O3 111.79(7) 4 6
O2 Th1 O3 68.21(7) . 6
O2 Th1 O3 64.55(7) 5 6
O2 Th1 O3 130.32(7) 3 6
O2 Th1 O3 49.68(7) 6 6
O2 Th1 O3 115.45(7) 2 6
O3 Th1 O3 68.68(8) 5 6
O3 Th1 O3 111.32(8) 2 6
O3 Th1 O3 111.32(8) . 6
O2 Th1 O3 49.68(7) 4 4
O2 Th1 O3 130.32(7) . 4
O2 Th1 O3 111.79(7) 5 4
O2 Th1 O3 115.45(7) 3 4
O2 Th1 O3 64.55(7) 6 4
O2 Th1 O3 68.21(7) 2 4
O3 Th1 O3 68.68(8) 5 4
O3 Th1 O3 111.32(8) 2 4
O3 Th1 O3 180.00(10) . 4
O3 Th1 O3 68.68(8) 6 4
O2 Th1 O3 68.21(7) 4 3
O2 Th1 O3 111.79(7) . 3
O2 Th1 O3 115.45(7) 5 3
O2 Th1 O3 49.68(7) 3 3
O2 Th1 O3 130.32(7) 6 3
O2 Th1 O3 64.55(7) 2 3
O3 Th1 O3 111.32(8) 5 3
O3 Th1 O3 68.68(8) 2 3
O3 Th1 O3 68.68(8) . 3
O3 Th1 O3 180.0 6 3
O3 Th1 O3 111.32(8) 4 3
O9 Th2 O9 69.89(8) 3_565 2_665
O9 Th2 O9 69.89(8) 3_565 .
O9 Th2 O9 69.89(8) 2_665 .
O9 Th2 O7 66.94(7) 3_565 .
O9 Th2 O7 116.57(7) 2_665 .
O9 Th2 O7 129.17(7) . .
O9 Th2 O7 116.57(7) 3_565 2_665
O9 Th2 O7 129.17(7) 2_665 2_665
O9 Th2 O7 66.94(7) . 2_665
O7 Th2 O7 111.11(5) . 2_665
O9 Th2 O7 129.17(7) 3_565 3_565
O9 Th2 O7 66.94(7) 2_665 3_565
O9 Th2 O7 116.57(7) . 3_565
O7 Th2 O7 111.11(5) . 3_565
O7 Th2 O7 111.11(5) 2_665 3_565
O9 Th2 O5 64.23(7) 3_565 2_665
O9 Th2 O5 50.10(7) 2_665 2_665
O9 Th2 O5 112.93(7) . 2_665
O7 Th2 O5 69.89(7) . 2_665
O7 Th2 O5 178.87(7) 2_665 2_665
O7 Th2 O5 67.89(7) 3_565 2_665
O9 Th2 O5 50.10(7) 3_565 3_565
O9 Th2 O5 112.93(7) 2_665 3_565
O9 Th2 O5 64.23(7) . 3_565
O7 Th2 O5 67.89(7) . 3_565
O7 Th2 O5 69.89(7) 2_665 3_565
O7 Th2 O5 178.87(7) 3_565 3_565
O5 Th2 O5 111.12(5) 2_665 3_565
O9 Th2 O5 112.93(7) 3_565 .
O9 Th2 O5 64.23(7) 2_665 .
O9 Th2 O5 50.10(7) . .
O7 Th2 O5 178.87(7) . .
O7 Th2 O5 67.89(7) 2_665 .
O7 Th2 O5 69.89(7) 3_565 .
O5 Th2 O5 111.12(5) 2_665 .
O5 Th2 O5 111.12(5) 3_565 .
O9 Th2 O8 112.74(7) 3_565 2_665
O9 Th2 O8 177.34(7) 2_665 2_665
O9 Th2 O8 110.42(7) . 2_665
O7 Th2 O8 65.42(7) . 2_665
O7 Th2 O8 49.71(7) 2_665 2_665
O7 Th2 O8 110.88(7) 3_565 2_665
O5 Th2 O8 130.97(7) 2_665 2_665
O5 Th2 O8 69.28(7) 3_565 2_665
O5 Th2 O8 113.81(7) . 2_665
O9 Th2 O8 110.42(7) 3_565 .
O9 Th2 O8 112.74(7) 2_665 .
O9 Th2 O8 177.34(7) . .
O7 Th2 O8 49.71(7) . .
O7 Th2 O8 110.88(7) 2_665 .
O7 Th2 O8 65.42(7) 3_565 .
O5 Th2 O8 69.28(7) 2_665 .
O5 Th2 O8 113.81(7) 3_565 .
O5 Th2 O8 130.97(7) . .
O8 Th2 O8 66.97(8) 2_665 .
O9 Th2 O8 177.34(7) 3_565 3_565
O9 Th2 O8 110.42(7) 2_665 3_565
O9 Th2 O8 112.74(7) . 3_565
O7 Th2 O8 110.88(7) . 3_565
O7 Th2 O8 65.42(7) 2_665 3_565
O7 Th2 O8 49.71(7) 3_565 3_565
O5 Th2 O8 113.81(7) 2_665 3_565
O5 Th2 O8 130.97(7) 3_565 3_565
O5 Th2 O8 69.28(7) . 3_565
O8 Th2 O8 66.97(8) 2_665 3_565
O8 Th2 O8 66.97(8) . 3_565
N3 O2 Th1 97.73(16) . .
N3 O3 Th1 97.54(16) . .
N1 O5 Th2 96.25(16) . .
N2 O7 Th2 97.45(16) . .
N2 O8 Th2 96.61(16) . .
N1 O9 Th2 98.15(17) . .
O6 N1 O9 122.8(3) . .
O6 N1 O5 121.7(3) . .
O9 N1 O5 115.5(2) . .
O4 N2 O8 123.8(3) . .
O4 N2 O7 120.2(3) . .
O8 N2 O7 116.0(2) . .
O1 N3 O3 122.8(3) . .
O1 N3 O2 122.4(3) . .
O3 N3 O2 114.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 O2 2.564(2) 4
Th1 O2 2.564(2) .
Th1 O2 2.564(2) 5
Th1 O2 2.564(2) 3
Th1 O2 2.564(2) 6
Th1 O2 2.564(2) 2
Th1 O3 2.571(2) 5
Th1 O3 2.571(2) 2
Th1 O3 2.571(2) .
Th1 O3 2.571(2) 6
Th1 O3 2.571(2) 4
Th1 O3 2.571(2) 3
Th2 O9 2.535(2) 3_565
Th2 O9 2.535(2) 2_665
Th2 O9 2.535(2) .
Th2 O7 2.546(2) .
Th2 O7 2.546(2) 2_665
Th2 O7 2.546(2) 3_565
Th2 O5 2.568(2) 2_665
Th2 O5 2.568(2) 3_565
Th2 O5 2.568(2) .
Th2 O8 2.581(2) 2_665
Th2 O8 2.581(2) .
Th2 O8 2.581(2) 3_565
O1 N3 1.207(3) .
O2 N3 1.283(3) .
O3 N3 1.278(3) .
O4 N2 1.214(3) .
O5 N1 1.283(3) .
O6 N1 1.212(3) .
O7 N2 1.285(3) .
O8 N2 1.256(3) .
O9 N1 1.272(3) .
