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#$Date: 2021-04-30 12:13:07 +0300 (Fri, 30 Apr 2021) $
#$Revision: 264724 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/23/1562320.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_1562320
loop_
_publ_author_name
'Oh, George N.'
'Burns, Peter C.'
_publ_section_title
;
 Solid-state actinide acid phosphites from phosphorous acid melts
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              50
_journal_page_last               56
_journal_paper_doi               10.1016/j.jssc.2014.03.029
_journal_volume                  215
_journal_year                    2014
_chemical_formula_sum            'C2 H11 N O8 P2 U'
_chemical_formula_weight         477.09
_chemical_name_systematic
; 
Dimethylammonium uranyl hydrogenphosphonate phosphonate 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.020(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.586(3)
_cell_length_b                   11.844(4)
_cell_length_c                   10.333(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1040.5(6)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_computing_molecular_graphics    'CrystalMaker(R) (Palmer, 2011)'
_computing_publication_material  .
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker QUAZAR'
_diffrn_measurement_method       sphere
_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  0.1163
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12369
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    15.926
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.045
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_refine_diff_density_max         1.439
_refine_diff_density_min         -1.643
_refine_diff_density_rms         0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0439
_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 
 [1.00000+0.00000exp(0.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0301P)²+0.0000sinθ/λ] 
 where P = 1.00000Fo² + 0.00000Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                1599
_reflns_number_total             2575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-215-50.cif
_cod_data_source_block           uhpb
_cod_original_sg_symbol_Hall     '-P 2yac'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1562320
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
U1 U -0.16404(5) 1.12908(3) 0.77027(4) 0.02451(14) Uani 1 1 d . . .
O5 O -0.3537(10) 1.2403(5) 0.6298(7) 0.0311(19) Uani 1 1 d . . .
O1 O -0.0872(9) 0.9427(6) 0.8179(7) 0.0310(19) Uani 1 1 d . . .
O3 O -0.1326(9) 1.3222(6) 0.8412(7) 0.0260(18) Uani 1 1 d . . .
O4 O -0.2774(10) 1.0137(6) 0.5901(7) 0.040(2) Uani 1 1 d . . .
P1 P -0.1299(4) 0.8596(2) 0.9207(3) 0.0285(7) Uani 1 1 d . . .
P2 P -0.2919(4) 0.8910(2) 0.5621(3) 0.0261(7) Uani 1 1 d . . .
O6 O -0.0104(10) 1.1555(6) 0.6772(8) 0.038(2) Uani 1 1 d . . .
O7 O -0.3165(10) 1.1083(6) 0.8613(7) 0.041(2) Uani 1 1 d . . .
O2 O 0.0213(12) 1.1348(7) 0.9545(8) 0.067(3) Uani 1 1 d . . .
O8 O -0.3810(9) 0.8770(7) 0.4202(7) 0.039(2) Uani 1 1 d . . .
N1 N 0.3175(18) 0.8860(13) 0.6860(15) 0.081(4) Uani 1 1 d . . .
C1 C 0.339(2) 0.9371(15) 0.8168(18) 0.085(6) Uani 1 1 d . . .
H1A H 0.3865 1.0102 0.8131 0.128 Uiso 1 1 calc R . .
H1B H 0.4057 0.8897 0.8762 0.128 Uiso 1 1 calc R . .
H1C H 0.2385 0.9449 0.8468 0.128 Uiso 1 1 calc R . .
C2 C 0.185(2) 0.8099(17) 0.6626(15) 0.084(6) Uani 1 1 d . . .
H2A H 0.2055 0.7440 0.7164 0.126 Uiso 1 1 calc R . .
H2B H 0.1689 0.7881 0.5723 0.126 Uiso 1 1 calc R . .
H2C H 0.0924 0.8472 0.6837 0.126 Uiso 1 1 calc R . .
H1 H -0.265(10) 0.907(7) 0.930(8) 0.01(2) Uiso 1 1 d . . .
H2 H -0.141(12) 0.861(8) 0.547(9) 0.03(3) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
O7 U1 O6 177.9(3) . .
O7 U1 O2 92.4(4) . .
O6 U1 O2 87.9(4) . .
O7 U1 O1 87.9(3) . .
O6 U1 O1 94.1(3) . .
O2 U1 O1 73.2(3) . .
O7 U1 O4 94.9(3) . .
O6 U1 O4 86.1(3) . .
O2 U1 O4 144.5(3) . .
O1 U1 O4 72.4(3) . .
O7 U1 O3 91.7(3) . .
O6 U1 O3 86.4(3) . .
O2 U1 O3 71.7(3) . .
O1 U1 O3 144.8(2) . .
O4 U1 O3 142.5(2) . .
O7 U1 O5 84.6(3) . .
O6 U1 O5 93.9(3) . .
O2 U1 O5 144.1(3) . .
O1 U1 O5 142.1(3) . .
O4 U1 O5 71.2(2) . .
O3 U1 O5 72.7(2) . .
P1 O5 U1 137.9(5) 2_456 .
P1 O1 U1 131.8(5) . .
P2 O3 U1 132.6(4) 2_456 .
P2 O4 U1 136.2(4) . .
O2 P1 O5 111.1(4) 3_577 2_446
O2 P1 O1 113.1(5) 3_577 .
O5 P1 O1 112.6(4) 2_446 .
O4 P2 O3 115.7(5) . 2_446
O4 P2 O8 107.7(4) . .
O3 P2 O8 111.4(4) 2_446 .
P1 O2 U1 175.3(7) 3_577 .
C2 N1 C1 113.9(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O7 1.733(8) .
U1 O6 1.766(8) .
U1 O2 2.306(8) .
U1 O1 2.337(7) .
U1 O4 2.404(7) .
U1 O3 2.406(7) .
U1 O5 2.415(7) .
O5 P1 1.506(7) 2_456
O1 P1 1.529(7) .
O3 P2 1.505(7) 2_456
O4 P2 1.483(7) .
P1 O2 1.484(8) 3_577
P1 O5 1.506(7) 2_446
P2 O3 1.505(7) 2_446
P2 O8 1.565(7) .
O2 P1 1.484(8) 3_577
N1 C2 1.45(2) .
N1 C1 1.47(2) .
