#------------------------------------------------------------------------------
#$Date: 2021-06-17 12:16:17 +0300 (Thu, 17 Jun 2021) $
#$Revision: 266530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/35/1563550.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_1563550
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)-, (H2O)'
_chemical_formula_sum            'K N5 O17 Th'
_chemical_formula_weight         613.19
_chemical_name_systematic
;
 'Potassium thorium nitrate hydrate'
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                 128.647(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0698(8)
_cell_length_b                   12.7309(9)
_cell_length_c                   13.2308(8)
_cell_measurement_temperature    110(2)
_cell_volume                     1324.71(18)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26553
_diffrn_reflns_theta_full        34.53
_diffrn_reflns_theta_max         34.53
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    11.686
_exptl_absorpt_correction_T_max  0.449
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    3.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.075
_refine_diff_density_max         2.381
_refine_diff_density_min         -1.541
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0207
_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/[σ²(Fo²)+(0.0163P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                4806
_reflns_number_total             5497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1604.CIF
_cod_data_source_block           4
_cod_original_cell_volume        1324.71(16)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1563550
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Th1 Th 0.344901(10) 0.334131(6) 0.244568(8) 0.00819(3) Uani 1 1 d . . .
O1 O 0.6060(2) 0.24386(15) 0.43847(18) 0.0136(3) Uani 1 1 d . . .
O2 O 0.5914(2) 0.46021(14) 0.42710(18) 0.0130(3) Uani 1 1 d . . .
O3 O 0.1022(2) 0.23773(14) 0.03631(18) 0.0150(4) Uani 1 1 d . . .
O4 O 0.3514(2) 0.51139(14) 0.15553(17) 0.0138(3) Uani 1 1 d . . .
O5 O 0.4542(2) 0.18884(14) 0.19352(19) 0.0132(4) Uani 1 1 d . . .
O6 O 0.0505(2) 0.39842(14) 0.05394(19) 0.0159(4) Uani 1 1 d . . .
O7 O 0.2399(2) 0.48393(15) 0.30649(18) 0.0147(4) Uani 1 1 d . . .
O8 O 0.4418(2) 0.31085(15) 0.47471(18) 0.0127(3) Uani 1 1 d . . .
O9 O -0.1239(3) 0.31516(17) -0.1288(2) 0.0209(4) Uani 1 1 d . . .
O10 O 0.3249(2) 0.37416(15) 0.04810(18) 0.0146(4) Uani 1 1 d . . .
O11 O 0.6755(3) 0.23287(17) 0.63042(19) 0.0220(4) Uani 1 1 d . . .
O12 O 0.3224(3) 0.52941(17) -0.0216(2) 0.0302(6) Uani 1 1 d . . .
O13 O 0.0368(3) 0.11249(16) 0.2488(2) 0.0211(4) Uani 1 1 d . . .
O14 O 0.6392(2) 0.39072(14) 0.30346(17) 0.0132(3) Uani 1 1 d . . .
O15 O 0.2711(2) 0.14968(14) 0.27938(19) 0.0141(4) Uani 1 1 d . . .
O16 O 0.1082(2) 0.27527(15) 0.25297(19) 0.0153(4) Uani 1 1 d . . .
O17 O 0.8339(2) 0.48730(16) 0.46551(19) 0.0194(4) Uani 1 1 d . . .
N1 N 0.6933(3) 0.44753(17) 0.4004(2) 0.0122(4) Uani 1 1 d . . .
N2 N 0.5796(3) 0.26002(17) 0.5189(2) 0.0128(4) Uani 1 1 d . . .
N3 N 0.0041(3) 0.31774(17) -0.0167(2) 0.0139(4) Uani 1 1 d . . .
N4 N 0.3320(3) 0.47430(17) 0.0560(2) 0.0148(4) Uani 1 1 d . . .
N5 N 0.1356(3) 0.17689(17) 0.2609(2) 0.0134(4) Uani 1 1 d . . .
K1 K 0.92406(7) 0.09764(4) 0.80205(6) 0.01535(10) 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
O5 Th1 O1 64.88(6) . .
O5 Th1 O10 68.32(6) . .
O1 Th1 O10 119.95(6) . .
O5 Th1 O6 114.50(6) . .
O1 Th1 O6 168.87(6) . .
O10 Th1 O6 67.74(6) . .
O5 Th1 O7 177.89(6) . .
O1 Th1 O7 113.01(6) . .
O10 Th1 O7 113.34(6) . .
O6 Th1 O7 67.55(6) . .
O5 Th1 O4 113.11(6) . .
O1 Th1 O4 123.88(6) . .
O10 Th1 O4 50.18(6) . .
O6 Th1 O4 67.05(6) . .
O7 Th1 O4 67.93(6) . .
O5 Th1 O16 112.35(6) . .
O1 Th1 O16 103.22(6) . .
O10 Th1 O16 128.54(6) . .
O6 Th1 O16 66.32(6) . .
O7 Th1 O16 67.79(6) . .
O4 Th1 O16 124.57(6) . .
O5 Th1 O8 109.61(6) . .
O1 Th1 O8 50.22(6) . .
O10 Th1 O8 165.55(6) . .
O6 Th1 O8 123.83(6) . .
O7 Th1 O8 68.44(6) . .
O4 Th1 O8 123.09(6) . .
O16 Th1 O8 65.83(6) . .
O5 Th1 O3 68.66(6) . .
O1 Th1 O3 123.96(6) . .
O10 Th1 O3 65.44(6) . .
O6 Th1 O3 49.81(6) . .
O7 Th1 O3 113.10(6) . .
O4 Th1 O3 101.94(6) . .
O16 Th1 O3 67.75(6) . .
O8 Th1 O3 128.02(6) . .
O5 Th1 O15 65.98(6) . .
O1 Th1 O15 68.85(6) . .
O10 Th1 O15 121.18(6) . .
O6 Th1 O15 100.48(6) . .
O7 Th1 O15 113.48(6) . .
O4 Th1 O15 166.37(6) . .
O16 Th1 O15 49.47(6) . .
O8 Th1 O15 67.88(6) . .
O3 Th1 O15 64.72(6) . .
O5 Th1 O14 71.00(6) . .
O1 Th1 O14 64.03(6) . .
O10 Th1 O14 66.69(6) . .
O6 Th1 O14 126.90(6) . .
O7 Th1 O14 108.29(6) . .
O4 Th1 O14 63.35(6) . .
O16 Th1 O14 164.77(6) . .
O8 Th1 O14 98.95(6) . .
O3 Th1 O14 125.64(6) . .
O15 Th1 O14 125.91(6) . .
O5 Th1 O2 112.35(6) . .
O1 Th1 O2 64.14(6) . .
O10 Th1 O2 103.97(6) . .
O6 Th1 O2 123.66(6) . .
O7 Th1 O2 66.19(6) . .
O4 Th1 O2 67.00(6) . .
O16 Th1 O2 120.12(6) . .
O8 Th1 O2 62.96(6) . .
O3 Th1 O2 168.63(6) . .
O15 Th1 O2 126.45(6) . .
O14 Th1 O2 48.04(6) . .
N2 O1 Th1 98.53(14) . .
N1 O2 Th1 97.28(14) . .
N3 O3 Th1 95.68(14) . .
N4 O4 Th1 96.61(14) . .
N3 O6 Th1 97.78(14) . .
N2 O8 Th1 95.76(14) . .
N4 O10 Th1 98.73(15) . .
N1 O14 Th1 98.54(14) . .
N5 O15 Th1 96.37(14) . .
N5 O16 Th1 97.52(15) . .
O17 N1 O14 122.1(2) . .
O17 N1 O2 121.9(2) . .
O14 N1 O2 116.0(2) . .
O11 N2 O1 123.7(2) . .
O11 N2 O8 120.8(2) . .
O1 N2 O8 115.5(2) . .
O9 N3 O6 123.0(2) . .
O9 N3 O3 121.0(2) . .
O6 N3 O3 116.0(2) . .
O12 N4 O10 123.0(2) . .
O12 N4 O4 122.6(2) . .
O10 N4 O4 114.4(2) . .
O13 N5 O16 122.2(2) . .
O13 N5 O15 122.0(2) . .
O16 N5 O15 115.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 O5 2.4528(18) .
Th1 O1 2.5277(19) .
Th1 O10 2.5306(19) .
Th1 O6 2.5458(19) .
Th1 O7 2.5508(18) .
Th1 O4 2.5653(18) .
Th1 O16 2.567(2) .
Th1 O8 2.5691(19) .
Th1 O3 2.5809(19) .
Th1 O15 2.5895(19) .
Th1 O14 2.6502(18) .
Th1 O2 2.6612(18) .
O1 N2 1.265(3) .
O2 N1 1.287(3) .
O3 N3 1.281(3) .
O4 N4 1.293(3) .
O6 N3 1.266(3) .
O8 N2 1.293(3) .
O9 N3 1.214(3) .
O10 N4 1.277(3) .
O11 N2 1.203(3) .
O12 N4 1.197(3) .
O13 N5 1.221(3) .
O14 N1 1.262(3) .
O15 N5 1.275(3) .
O16 N5 1.273(3) .
O17 N1 1.217(3) .
