#------------------------------------------------------------------------------
#$Date: 2021-06-17 12:16:17 +0300 (Thu, 17 Jun 2021) $
#$Revision: 266530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/35/1563547.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_1563547
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         'Th4+, (NO3)-, (OH)-, (H2O)'
_chemical_formula_sum            'H6 N2 O10 Th'
_chemical_formula_weight         426.11
_chemical_name_systematic
; 
Thorium nitrate hydroxide hydrate
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.014(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0502(11)
_cell_length_b                   8.9916(7)
_cell_length_c                   5.9539(5)
_cell_measurement_temperature    110(2)
_cell_volume                     738.32(10)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7441
_diffrn_reflns_theta_full        34.51
_diffrn_reflns_theta_max         34.51
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    20.245
_exptl_absorpt_correction_T_max  0.451
_exptl_absorpt_correction_T_min  0.146
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    3.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.971
_refine_diff_density_min         -1.618
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1541
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0135P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                1486
_reflns_number_total             1541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1604.CIF
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1563547
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.0000 0.352959(15) 0.7500 0.00748(5) Uani 1 2 d S . .
O1 O -0.08492(16) 0.5335(2) 0.5131(4) 0.0099(4) Uani 1 1 d D . .
O2 O 0.08988(17) 0.2181(2) 1.1099(4) 0.0129(4) Uani 1 1 d D . .
O3 O 0.07830(17) 0.1055(3) 0.6352(4) 0.0126(4) Uani 1 1 d . . .
O4 O 0.19625(17) 0.2581(2) 0.7538(4) 0.0147(4) Uani 1 1 d . . .
O5 O 0.22430(17) 0.0457(3) 0.6031(5) 0.0173(5) Uani 1 1 d . . .
N1 N 0.1686(2) 0.1346(3) 0.6625(5) 0.0101(5) Uani 1 1 d . . .
H1 H 0.1580(15) 0.207(6) 1.130(9) 0.030 Uiso 1 1 d D . .
H2 H 0.069(4) 0.123(3) 1.138(10) 0.030 Uiso 1 1 d D . .
H3 H -0.1491(18) 0.548(5) 0.530(9) 0.030 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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
O1 Th1 O1 91.43(11) 2_556 .
O1 Th1 O1 80.54(5) 2_556 5_566
O1 Th1 O1 64.13(9) . 5_566
O1 Th1 O1 64.13(9) 2_556 6_566
O1 Th1 O1 80.54(5) . 6_566
O1 Th1 O1 129.05(10) 5_566 6_566
O1 Th1 O2 161.34(8) 2_556 2_556
O1 Th1 O2 73.17(7) . 2_556
O1 Th1 O2 83.21(8) 5_566 2_556
O1 Th1 O2 121.57(8) 6_566 2_556
O1 Th1 O2 73.17(7) 2_556 .
O1 Th1 O2 161.34(8) . .
O1 Th1 O2 121.57(8) 5_566 .
O1 Th1 O2 83.21(8) 6_566 .
O2 Th1 O2 123.78(10) 2_556 .
O1 Th1 O3 123.83(7) 2_556 .
O1 Th1 O3 128.67(8) . .
O1 Th1 O3 84.51(7) 5_566 .
O1 Th1 O3 145.44(7) 6_566 .
O2 Th1 O3 63.13(7) 2_556 .
O2 Th1 O3 69.80(8) . .
O1 Th1 O3 128.67(8) 2_556 2_556
O1 Th1 O3 123.83(7) . 2_556
O1 Th1 O3 145.44(7) 5_566 2_556
O1 Th1 O3 84.51(7) 6_566 2_556
O2 Th1 O3 69.80(8) 2_556 2_556
O2 Th1 O3 63.13(7) . 2_556
O3 Th1 O3 64.43(10) . 2_556
O1 Th1 O4 126.21(7) 2_556 2_556
O1 Th1 O4 79.78(7) . 2_556
O1 Th1 O4 136.29(7) 5_566 2_556
O1 Th1 O4 62.08(7) 6_566 2_556
O2 Th1 O4 62.45(7) 2_556 2_556
O2 Th1 O4 100.59(7) . 2_556
O3 Th1 O4 101.23(7) . 2_556
O3 Th1 O4 45.94(7) 2_556 2_556
O1 Th1 O4 79.78(7) 2_556 .
O1 Th1 O4 126.21(7) . .
O1 Th1 O4 62.08(7) 5_566 .
O1 Th1 O4 136.29(7) 6_566 .
O2 Th1 O4 100.59(7) 2_556 .
O2 Th1 O4 62.45(7) . .
O3 Th1 O4 45.94(7) . .
O3 Th1 O4 101.23(7) 2_556 .
O4 Th1 O4 145.57(9) 2_556 .
O1 Th1 Th1 32.44(5) 2_556 5_567
O1 Th1 Th1 85.21(5) . 5_567
O1 Th1 Th1 106.24(5) 5_566 5_567
O1 Th1 Th1 31.69(5) 6_566 5_567
O2 Th1 Th1 149.92(5) 2_556 5_567
O2 Th1 Th1 76.14(5) . 5_567
O3 Th1 Th1 144.68(6) . 5_567
O3 Th1 Th1 107.92(5) 2_556 5_567
O4 Th1 Th1 93.77(5) 2_556 5_567
O4 Th1 Th1 109.10(5) . 5_567
O1 Th1 Th1 85.21(5) 2_556 5_566
O1 Th1 Th1 32.44(5) . 5_566
O1 Th1 Th1 31.69(5) 5_566 5_566
O1 Th1 Th1 106.24(5) 6_566 5_566
O2 Th1 Th1 76.14(5) 2_556 5_566
O2 Th1 Th1 149.92(5) . 5_566
O3 Th1 Th1 107.92(5) . 5_566
O3 Th1 Th1 144.68(6) 2_556 5_566
O4 Th1 Th1 109.10(5) 2_556 5_566
O4 Th1 Th1 93.77(5) . 5_566
Th1 Th1 Th1 96.774(9) 5_567 5_566
Th1 O1 Th1 115.87(9) . 5_566
Th1 O1 H3 115(3) . .
Th1 O1 H3 129(3) 5_566 .
Th1 O2 H1 118(3) . .
Th1 O2 H2 118(4) . .
H1 O2 H2 103(4) . .
N1 O3 Th1 104.40(16) . .
N1 O4 Th1 92.36(17) . .
O5 N1 O4 122.6(3) . .
O5 N1 O3 120.5(3) . .
O4 N1 O3 116.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 O1 2.325(2) 2_556
Th1 O1 2.325(2) .
Th1 O1 2.374(2) 5_566
Th1 O1 2.374(2) 6_566
Th1 O2 2.573(2) 2_556
Th1 O2 2.573(2) .
Th1 O3 2.630(2) .
Th1 O3 2.630(2) 2_556
Th1 O4 2.882(2) 2_556
Th1 O4 2.882(2) .
Th1 Th1 3.9818(3) 5_567
Th1 Th1 3.9818(3) 5_566
O1 Th1 2.374(2) 5_566
O1 H3 0.935(19) .
O2 H1 0.946(19) .
O2 H2 0.935(19) .
O3 N1 1.275(4) .
O4 N1 1.264(3) .
O5 N1 1.218(3) .
