#------------------------------------------------------------------------------
#$Date: 2021-05-27 10:39:21 +0300 (Thu, 27 May 2021) $
#$Revision: 265542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/29/1562909.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_1562909
loop_
_publ_author_name
'Wylie, Ernest M.'
'Dawes, Colleen M.'
'Burns, Peter C.'
_publ_section_title
;
 Synthesis, structure, and spectroscopic characterization of three uranyl
 phosphates with unique structural units
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              482
_journal_page_last               488
_journal_paper_doi               10.1016/j.jssc.2012.07.020
_journal_volume                  196
_journal_year                    2012
_chemical_formula_structural     Cs((UO2)(HPO4)(NO3))
_chemical_formula_sum            'Cs N O9 P U'
_chemical_formula_weight         559.92
_chemical_name_systematic
; 
Caesium uranyl hydrogenphosphate nitrate 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                72.974(2)
_cell_angle_beta                 74.261(2)
_cell_angle_gamma                79.498(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0153(19)
_cell_length_b                   7.4413(15)
_cell_length_c                   9.3931(19)
_cell_measurement_temperature    293(2)
_cell_volume                     448.45(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'BRUKER AXS Apex-1 CCD-4k'
_diffrn_measurement_method       'phi-omega scan'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5080
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    22.300
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.03'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.147
_exptl_crystal_density_method    none
_exptl_crystal_description       Plate
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.163
_refine_diff_density_min         -2.377
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0235
_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)+(0.0264P)²+1.6918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                1903
_reflns_number_total             2004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-196-482.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1562909
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
U1 U 0.25843(3) 0.73050(3) 0.31259(2) 0.01056(8) Uani 1 1 d . . .
Cs1 Cs 0.71118(5) 0.33678(5) 0.17669(4) 0.01709(10) Uani 1 1 d . . .
P1 P 0.2672(2) 0.2863(2) 0.58849(18) 0.0113(3) Uani 1 1 d . . .
O1 O 0.2956(6) 0.4123(6) 0.4254(5) 0.0154(9) Uani 1 1 d . . .
O2 O 0.3475(6) 0.6839(6) 0.1308(5) 0.0155(9) Uani 1 1 d . . .
O3 O 0.0550(6) 0.3125(6) 0.6827(5) 0.0165(9) Uani 1 1 d . . .
O4 O 0.4163(6) 0.3111(6) 0.6694(5) 0.0166(9) Uani 1 1 d . . .
O5 O 0.3880(7) 1.0529(6) 0.2099(6) 0.0245(11) Uani 1 1 d . . .
O6 O 0.1724(7) 0.7847(7) 0.4919(6) 0.0231(10) Uani 1 1 d . . .
O7 O 0.0931(7) 1.0446(6) 0.1873(6) 0.0225(10) Uani 1 1 d . . .
O8 O 0.3107(7) 0.0721(6) 0.5759(5) 0.0170(9) Uani 1 1 d . . .
O9 O 0.2187(8) 0.3134(7) 0.1099(6) 0.0290(12) Uani 1 1 d . . .
N1 N 0.2343(8) 0.1436(7) 0.1661(7) 0.0207(12) 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
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'
Cs Cs -0.3680 2.1192 '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
O2 U1 O6 178.0(2) . .
O2 U1 O3 90.79(18) . 2_566
O6 U1 O3 90.27(19) . 2_566
O2 U1 O1 89.66(18) . .
O6 U1 O1 92.06(19) . .
O3 U1 O1 85.50(15) 2_566 .
O2 U1 O4 87.53(17) . 2_666
O6 U1 O4 91.88(19) . 2_666
O3 U1 O4 164.87(16) 2_566 2_666
O1 U1 O4 79.45(15) . 2_666
O2 U1 O7 88.66(18) . .
O6 U1 O7 90.1(2) . .
O3 U1 O7 72.56(15) 2_566 .
O1 U1 O7 157.97(15) . .
O4 U1 O7 122.40(15) 2_666 .
O2 U1 O5 91.11(18) . .
O6 U1 O5 86.9(2) . .
O3 U1 O5 122.72(15) 2_566 .
O1 U1 O5 151.75(15) . .
O4 U1 O5 72.37(15) 2_666 .
O7 U1 O5 50.27(14) . .
O2 U1 N1 90.15(18) . 1_565
O6 U1 N1 88.1(2) . 1_565
O3 U1 N1 97.75(15) 2_566 1_565
O1 U1 N1 176.74(15) . 1_565
O4 U1 N1 97.29(15) 2_666 1_565
O7 U1 N1 25.27(14) . 1_565
O5 U1 N1 25.00(14) . 1_565
O2 U1 Cs1 51.14(14) . .
O6 U1 Cs1 129.58(16) . .
O3 U1 Cs1 117.02(11) 2_566 .
O1 U1 Cs1 52.76(11) . .
O4 U1 Cs1 51.49(11) 2_666 .
O7 U1 Cs1 136.72(12) . .
O5 U1 Cs1 107.94(11) . .
N1 U1 Cs1 125.03(11) 1_565 .
O2 U1 Cs1 17.67(14) . 2_665
O6 U1 Cs1 162.56(15) . 2_665
O3 U1 Cs1 74.55(11) 2_566 2_665
O1 U1 Cs1 95.18(11) . 2_665
O4 U1 Cs1 105.02(11) 2_666 2_665
O7 U1 Cs1 77.36(12) . 2_665
O5 U1 Cs1 94.02(12) . 2_665
N1 U1 Cs1 85.58(12) 1_565 2_665
Cs1 U1 Cs1 66.562(11) . 2_665
O2 U1 Cs1 153.48(14) . 2_666
O6 U1 Cs1 27.02(16) . 2_666
O3 U1 Cs1 107.48(11) 2_566 2_666
O1 U1 Cs1 73.26(11) . 2_666
O4 U1 Cs1 69.77(11) 2_666 2_666
O7 U1 Cs1 114.75(12) . 2_666
O5 U1 Cs1 94.69(12) . 2_666
N1 U1 Cs1 105.75(12) 1_565 2_666
Cs1 U1 Cs1 102.619(11) . 2_666
Cs1 U1 Cs1 167.862(11) 2_665 2_666
O2 Cs1 O7 97.41(12) 2_665 1_645
O2 Cs1 O9 60.30(13) 2_665 2_665
O7 Cs1 O9 111.95(13) 1_645 2_665
O2 Cs1 O4 128.08(11) 2_665 2_666
O7 Cs1 O4 127.35(11) 1_645 2_666
O9 Cs1 O4 77.60(13) 2_665 2_666
O2 Cs1 O8 111.27(11) 2_665 2_656
O7 Cs1 O8 59.68(11) 1_645 2_656
O9 Cs1 O8 168.54(12) 2_665 2_656
O4 Cs1 O8 113.54(11) 2_666 2_656
O2 Cs1 O6 161.34(11) 2_665 2_666
O7 Cs1 O6 67.10(13) 1_645 2_666
O9 Cs1 O6 133.92(13) 2_665 2_666
O4 Cs1 O6 70.53(11) 2_666 2_666
O8 Cs1 O6 52.56(12) 2_656 2_666
O2 Cs1 O5 65.97(12) 2_665 1_545
O7 Cs1 O5 99.43(11) 1_645 1_545
O9 Cs1 O5 119.85(13) 2_665 1_545
O4 Cs1 O5 120.89(11) 2_666 1_545
O8 Cs1 O5 57.72(11) 2_656 1_545
O6 Cs1 O5 105.03(12) 2_666 1_545
O2 Cs1 O1 114.30(11) 2_665 .
O7 Cs1 O1 134.70(12) 1_645 .
O9 Cs1 O1 111.69(12) 2_665 .
O4 Cs1 O1 53.51(10) 2_666 .
O8 Cs1 O1 78.43(11) 2_656 .
O6 Cs1 O1 74.29(11) 2_666 .
O5 Cs1 O1 68.28(12) 1_545 .
O2 Cs1 O2 80.62(12) 2_665 .
O7 Cs1 O2 172.41(11) 1_645 .
O9 Cs1 O2 60.68(12) 2_665 .
O4 Cs1 O2 51.37(10) 2_666 .
O8 Cs1 O2 127.87(11) 2_656 .
O6 Cs1 O2 116.09(12) 2_666 .
O5 Cs1 O2 86.50(11) 1_545 .
O1 Cs1 O2 51.98(11) . .
O2 Cs1 O9 102.37(12) 2_665 1_655
O7 Cs1 O9 38.51(11) 1_645 1_655
O9 Cs1 O9 81.26(14) 2_665 1_655
O4 Cs1 O9 99.50(11) 2_666 1_655
O8 Cs1 O9 93.79(11) 2_656 1_655
O6 Cs1 O9 72.42(13) 2_666 1_655
O5 Cs1 O9 136.68(12) 1_545 1_655
O1 Cs1 O9 142.92(12) . 1_655
O2 Cs1 O9 134.58(11) . 1_655
O2 Cs1 N1 103.51(12) 2_665 1_655
O7 Cs1 N1 19.67(11) 1_645 1_655
O9 Cs1 N1 98.41(13) 2_665 1_655
O4 Cs1 N1 111.91(11) 2_666 1_655
O8 Cs1 N1 75.36(11) 2_656 1_655
O6 Cs1 N1 65.54(12) 2_666 1_655
O5 Cs1 N1 119.06(11) 1_545 1_655
O1 Cs1 N1 139.74(12) . 1_655
O2 Cs1 N1 153.79(11) . 1_655
O9 Cs1 N1 19.30(11) 1_655 1_655
O2 Cs1 O9 56.43(12) 2_665 .
O7 Cs1 O9 132.13(11) 1_645 .
O9 Cs1 O9 90.10(12) 2_665 .
O4 Cs1 O9 97.91(10) 2_666 .
O8 Cs1 O9 90.91(11) 2_656 .
O6 Cs1 O9 125.98(12) 2_666 .
O5 Cs1 O9 35.64(11) 1_545 .
O1 Cs1 O9 58.69(11) . .
O2 Cs1 O9 52.50(10) . .
O9 Cs1 O9 158.38(18) 1_655 .
N1 Cs1 O9 150.08(12) 1_655 .
O4 P1 O3 111.0(3) . .
O4 P1 O1 112.0(3) . .
O3 P1 O1 112.7(2) . .
O4 P1 O8 106.6(2) . .
O3 P1 O8 107.3(2) . .
O1 P1 O8 106.9(2) . .
O4 P1 Cs1 46.07(17) . 2_666
O3 P1 Cs1 75.91(17) . 2_666
O1 P1 Cs1 100.99(17) . 2_666
O8 P1 Cs1 147.57(18) . 2_666
O4 P1 Cs1 90.15(18) . .
O3 P1 Cs1 154.23(18) . .
O1 P1 Cs1 43.03(16) . .
O8 P1 Cs1 78.93(17) . .
Cs1 P1 Cs1 112.59(4) 2_666 .
P1 O1 U1 136.4(3) . .
P1 O1 Cs1 118.5(2) . .
U1 O1 Cs1 93.43(13) . .
U1 O2 Cs1 152.3(2) . 2_665
U1 O2 Cs1 104.27(17) . .
Cs1 O2 Cs1 99.38(12) 2_665 .
P1 O3 U1 139.7(3) . 2_566
P1 O4 U1 147.8(3) . 2_666
P1 O4 Cs1 114.2(2) . 2_666
U1 O4 Cs1 94.77(13) 2_666 2_666
N1 O5 U1 96.8(3) 1_565 .
N1 O5 Cs1 111.3(3) 1_565 1_565
U1 O5 Cs1 151.19(18) . 1_565
U1 O6 Cs1 138.7(2) . 2_666
N1 O7 U1 97.7(3) 1_565 .
N1 O7 Cs1 104.9(3) 1_565 1_465
U1 O7 Cs1 149.24(19) . 1_465
P1 O8 Cs1 134.2(2) . 2_656
N1 O9 Cs1 150.5(5) . 2_665
N1 O9 Cs1 92.1(4) . 1_455
Cs1 O9 Cs1 98.74(14) 2_665 1_455
N1 O9 Cs1 89.9(4) . .
Cs1 O9 Cs1 89.90(12) 2_665 .
Cs1 O9 Cs1 158.38(18) 1_455 .
O9 N1 O5 123.0(5) . 1_545
O9 N1 O7 121.7(6) . 1_545
O5 N1 O7 115.3(5) 1_545 1_545
O9 N1 U1 177.8(5) . 1_545
O5 N1 U1 58.2(3) 1_545 1_545
O7 N1 U1 57.1(3) 1_545 1_545
O9 N1 Cs1 68.6(3) . 1_455
O5 N1 Cs1 160.4(4) 1_545 1_455
O7 N1 Cs1 55.4(3) 1_545 1_455
U1 N1 Cs1 109.67(15) 1_545 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.765(4) .
U1 O6 1.767(5) .
U1 O3 2.266(4) 2_566
U1 O1 2.292(4) .
U1 O4 2.292(4) 2_666
U1 O7 2.517(4) .
U1 O5 2.545(5) .
U1 N1 2.972(5) 1_565
Cs1 O2 3.076(4) 2_665
Cs1 O7 3.132(4) 1_645
Cs1 O9 3.148(5) 2_665
Cs1 O4 3.228(4) 2_666
Cs1 O8 3.243(4) 2_656
Cs1 O6 3.261(5) 2_666
Cs1 O5 3.268(5) 1_545
Cs1 O1 3.279(4) .
Cs1 O2 3.303(4) .
Cs1 O9 3.424(5) 1_655
Cs1 N1 3.675(6) 1_655
Cs1 O9 3.718(5) .
P1 O4 1.513(4) .
P1 O3 1.522(4) .
P1 O1 1.526(5) .
P1 O8 1.601(4) .
O2 Cs1 3.076(4) 2_665
O3 U1 2.266(4) 2_566
O4 U1 2.292(4) 2_666
O4 Cs1 3.228(4) 2_666
O5 N1 1.265(7) 1_565
O5 Cs1 3.268(5) 1_565
O6 Cs1 3.261(5) 2_666
O7 N1 1.280(7) 1_565
O7 Cs1 3.132(4) 1_465
O8 Cs1 3.243(4) 2_656
O9 N1 1.216(7) .
O9 Cs1 3.148(5) 2_665
O9 Cs1 3.424(5) 1_455
N1 O5 1.265(7) 1_545
N1 O7 1.280(7) 1_545
N1 U1 2.972(5) 1_545
N1 Cs1 3.675(6) 1_455
