#------------------------------------------------------------------------------
#$Date: 2021-11-16 02:10:43 +0200 (Tue, 16 Nov 2021) $
#$Revision: 270671 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/88/7708824.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_7708824
loop_
_publ_author_name
'Wen, Ge-Hua'
'Chen, Xiu-Mei'
'Xu, Kui'
'Xie, Xiaoji'
'Bao, Song-Song'
'Zheng, Li-Min'
_publ_section_title
;
 Uranyl phosphonates: crystalline materials and nanosheets for temperature
 sensing
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02977K
_journal_year                    2021
_chemical_formula_moiety         'C16 H16 O12 P2 U'
_chemical_formula_sum            'C16 H16 O12 P2 U'
_chemical_formula_weight         700.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-23 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                101.0580(10)
_cell_angle_beta                 95.0380(10)
_cell_angle_gamma                104.9500(10)
_cell_formula_units_Z            1
_cell_length_a                   5.0269(2)
_cell_length_b                   9.5081(4)
_cell_length_c                   10.7340(5)
_cell_measurement_reflns_used    6643
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      61.667
_cell_measurement_theta_min      7.393
_cell_volume                     481.35(4)
_computing_cell_refinement       'APEX 3'
_computing_data_collection       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker D8 with Metal-jet'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6518
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         61.669
_diffrn_reflns_theta_min         7.394
_exptl_absorpt_coefficient_mu    19.272
_exptl_absorpt_correction_T_max  0.7521
_exptl_absorpt_correction_T_min  0.3746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.216
_refine_diff_density_min         -2.000
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0161P)²+2.6130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0556
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2213
_reflns_number_total             2213
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02977k2.cif
_cod_data_source_block           1
_cod_database_code               7708824
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.113
_shelx_estimated_absorpt_t_max   0.446
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.000000 0.500000 0.000000 0.00802(7) Uani 1 2 d S . P . .
P1 P 0.4875(2) 0.40689(12) 0.19925(10) 0.0098(2) Uani 1 1 d . . . . .
O1 O 0.6367(6) 0.3695(3) 0.0857(3) 0.0127(6) Uani 1 1 d . . . . .
O2 O 0.3034(6) 0.5097(3) 0.1815(3) 0.0137(6) Uani 1 1 d . . . . .
O3 O 0.7174(6) 0.4828(4) 0.3170(3) 0.0149(6) Uani 1 1 d . . . . .
H3 H 0.643211 0.505459 0.382278 0.022 Uiso 1 1 d R U . . .
O4 O 0.3849(8) 0.3252(4) 0.5012(3) 0.0232(7) Uani 1 1 d . . . . .
O5 O 0.7646(7) 0.2837(4) 0.5925(3) 0.0240(8) Uani 1 1 d . . . . .
H5 H 0.738255 0.343099 0.655862 0.036 Uiso 1 1 d R U . . .
O6 O 0.9501(7) 0.6701(4) 0.0780(3) 0.0163(6) Uani 1 1 d . . . . .
C1 C 0.2690(9) 0.2385(5) 0.2276(4) 0.0142(8) Uani 1 1 d . . . . .
H1A H 0.165904 0.264066 0.299119 0.017 Uiso 1 1 calc R U . . .
H1B H 0.130929 0.187094 0.150104 0.017 Uiso 1 1 calc R U . . .
C2 C 0.4319(9) 0.1329(5) 0.2603(4) 0.0119(8) Uani 1 1 d . . . . .
C3 C 0.4431(10) 0.0154(5) 0.1625(4) 0.0185(9) Uani 1 1 d . . . . .
H3A H 0.337372 0.000258 0.080789 0.022 Uiso 1 1 calc R U . . .
C4 C 0.6019(11) -0.0792(5) 0.1802(5) 0.0203(10) Uani 1 1 d . . . . .
H4 H 0.604843 -0.157914 0.111271 0.024 Uiso 1 1 calc R U . . .
C5 C 0.7575(10) -0.0599(5) 0.2985(5) 0.0194(9) Uani 1 1 d . . . . .
H5A H 0.871137 -0.123307 0.310818 0.023 Uiso 1 1 calc R U . . .
C6 C 0.7451(10) 0.0531(5) 0.3984(4) 0.0168(9) Uani 1 1 d . . . . .
H6 H 0.848871 0.065676 0.480106 0.020 Uiso 1 1 calc R U . . .
C7 C 0.5834(9) 0.1490(5) 0.3817(4) 0.0136(8) Uani 1 1 d . . . . .
C8 C 0.5672(9) 0.2618(5) 0.4956(4) 0.0142(8) 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
C C 0.0137 0.0067 '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'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -3.9641 10.8496 '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
_geom_angle_publ_flag
O6 U1 O6 180.0 . 2_765 ?
O6 U1 O1 90.41(13) . . ?
O6 U1 O1 89.59(13) 2_765 . ?
O6 U1 O1 89.59(13) . 2_765 ?
O6 U1 O1 90.41(13) 2_765 2_765 ?
O1 U1 O1 180.0 . 2_765 ?
O6 U1 O2 88.91(13) . 1_655 ?
O6 U1 O2 91.09(13) 2_765 1_655 ?
O1 U1 O2 89.35(11) . 1_655 ?
O1 U1 O2 90.65(11) 2_765 1_655 ?
O6 U1 O2 91.09(13) . 2_665 ?
O6 U1 O2 88.91(13) 2_765 2_665 ?
O1 U1 O2 90.65(11) . 2_665 ?
O1 U1 O2 89.35(11) 2_765 2_665 ?
O2 U1 O2 180.0 1_655 2_665 ?
O1 P1 O2 114.18(18) . . ?
O1 P1 O3 106.44(17) . . ?
O2 P1 O3 109.91(17) . . ?
O1 P1 C1 109.5(2) . . ?
O2 P1 C1 107.4(2) . . ?
O3 P1 C1 109.3(2) . . ?
P1 O1 U1 134.82(18) . . ?
P1 O2 U1 128.49(17) . 1_455 ?
P1 O3 H3 109.5 . . ?
C8 O5 H5 109.5 . . ?
C2 C1 P1 112.6(3) . . ?
C2 C1 H1A 109.1 . . ?
P1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
P1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C7 117.4(4) . . ?
C3 C2 C1 118.0(4) . . ?
C7 C2 C1 124.5(4) . . ?
C4 C3 C2 122.3(4) . . ?
C4 C3 H3A 118.8 . . ?
C2 C3 H3A 118.8 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C5 C6 C7 121.3(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 119.8(4) . . ?
C6 C7 C8 118.1(4) . . ?
C2 C7 C8 122.0(4) . . ?
O4 C8 O5 122.7(4) . . ?
O4 C8 C7 123.7(4) . . ?
O5 C8 C7 113.5(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O6 1.763(3) . ?
U1 O6 1.763(3) 2_765 ?
U1 O1 2.299(3) . ?
U1 O1 2.299(3) 2_765 ?
U1 O2 2.338(3) 1_655 ?
U1 O2 2.338(3) 2_665 ?
P1 O1 1.519(3) . ?
P1 O2 1.535(3) . ?
P1 O3 1.555(3) . ?
P1 C1 1.789(5) . ?
O3 H3 0.8400 . ?
O4 C8 1.220(6) . ?
O5 C8 1.319(6) . ?
O5 H5 0.8400 . ?
C1 C2 1.520(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.395(6) . ?
C2 C7 1.411(6) . ?
C3 C4 1.376(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.394(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.487(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 O2 0.84 2.08 2.919(5) 176.5 2_666 yes
O3 H3 O4 0.84 1.88 2.588(5) 140.4 2_666 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 O1 U1 71.5(3) . . . . ?
O3 P1 O1 U1 -50.0(3) . . . . ?
C1 P1 O1 U1 -168.1(2) . . . . ?
O1 P1 O2 U1 42.9(3) . . . 1_455 ?
O3 P1 O2 U1 162.4(2) . . . 1_455 ?
C1 P1 O2 U1 -78.7(3) . . . 1_455 ?
O1 P1 C1 C2 61.3(3) . . . . ?
O2 P1 C1 C2 -174.2(3) . . . . ?
O3 P1 C1 C2 -55.0(4) . . . . ?
P1 C1 C2 C3 -98.5(4) . . . . ?
P1 C1 C2 C7 78.5(5) . . . . ?
C7 C2 C3 C4 -2.2(7) . . . . ?
C1 C2 C3 C4 175.1(4) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C3 C4 C5 C6 1.5(7) . . . . ?
C4 C5 C6 C7 -1.1(7) . . . . ?
C5 C6 C7 C2 -1.0(7) . . . . ?
C5 C6 C7 C8 176.3(4) . . . . ?
C3 C2 C7 C6 2.6(6) . . . . ?
C1 C2 C7 C6 -174.5(4) . . . . ?
C3 C2 C7 C8 -174.6(4) . . . . ?
C1 C2 C7 C8 8.3(7) . . . . ?
C6 C7 C8 O4 -161.2(5) . . . . ?
C2 C7 C8 O4 16.1(7) . . . . ?
C6 C7 C8 O5 16.7(6) . . . . ?
C2 C7 C8 O5 -166.0(4) . . . . ?
