#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/65/7036519.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_7036519
loop_
_publ_author_name
'Zheng, Tao'
'Gao, Yang'
'Chen, Lanhua'
'Liu, Zhiyong'
'Diwu, Juan'
'Chai, Zhifang'
'Albrecht-Schmitt, Thomas E'
'Wang, Shuao'
_publ_section_title
;
 A new chiral uranyl phosphonate framework consisting of achiral building
 units generated from ionothermal reaction: structure and spectroscopy
 characterizations.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18158
_journal_page_last               18166
_journal_paper_doi               10.1039/c5dt02667a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C6 H6 F O8 P2 U, C7 H10 N'
_chemical_formula_sum            'C13 H16 F N O8 P2 U'
_chemical_formula_weight         633.24
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1jdxwq
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-07-14 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                110.067(2)
_cell_angle_beta                 103.971(2)
_cell_angle_gamma                105.105(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7194(9)
_cell_length_b                   10.3787(9)
_cell_length_c                   10.4643(9)
_cell_measurement_temperature    293(2)
_cell_volume                     891.27(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker)'
_computing_data_reduction        SMART
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker,Apex 2,CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30504
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         2.225
_exptl_absorpt_coefficient_mu    9.337
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    NONE
_exptl_crystal_description       NEEDLE-LIKE
_exptl_crystal_F_000             592
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'ionothermal reactions'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.654
_refine_diff_density_min         -7.156
_refine_diff_density_rms         0.461
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4108
_refine_ls_number_restraints     161
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0719
_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)+(0.0001P)²+93.6017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3738
_reflns_number_total             4118
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02667a2.cif
_cod_data_source_block           IL-13pbp-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'DIRECT' changed to 'direct'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_atom_sites_solution_secondary' value 'DIFMAP' changed to 'difmap'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036518--7036520.cif.
;
_cod_original_formula_sum        ' C13 H16 F N O8 P2 U'
_cod_database_code               7036519
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
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
U1 U 0.72171(7) 0.57242(8) 0.03623(8) 0.0177(2) Uani 1 1 d . U
P1 P 0.8808(5) 0.2766(5) -0.0556(5) 0.0201(9) Uani 1 1 d . U
P2 P 0.9045(6) -0.0400(5) 0.2783(5) 0.0223(9) Uani 1 1 d . U
F1 F 0.5073(13) 0.6301(13) 0.0526(14) 0.032(3) Uani 1 1 d . U
O1 O 0.7646(15) 0.3520(15) -0.0529(16) 0.029(3) Uani 1 1 d . U
O2 O 1.0172(14) 0.3552(14) -0.0861(15) 0.023(3) Uani 1 1 d . U
O3 O 0.7973(15) 0.1146(15) -0.1778(16) 0.028(3) Uani 1 1 d . U
H3 H 0.8605 0.0828 -0.2016 0.042 Uiso 1 1 calc R U
O4 O 0.8088(15) -0.1660(15) 0.1280(15) 0.028(3) Uani 1 1 d . U
O5 O 1.0566(16) -0.0466(16) 0.3519(15) 0.028(3) Uani 1 1 d . U
O6 O 0.8088(16) -0.0286(18) 0.3782(17) 0.034(3) Uani 1 1 d . U
H6 H 0.8665 0.0157 0.4641 0.050 Uiso 1 1 calc R U
O7 O 0.6825(17) 0.5677(17) -0.1426(15) 0.032(3) Uani 1 1 d . U
O8 O 0.7619(17) 0.5770(19) 0.208(2) 0.045(4) Uani 1 1 d . U
C1 C 0.942(2) 0.269(2) 0.115(2) 0.024(4) Uani 1 1 d . U
C2 C 0.909(2) 0.133(2) 0.124(2) 0.026(4) Uani 1 1 d . U
H2 H 0.8624 0.0440 0.0399 0.031 Uiso 1 1 calc R U
C3 C 0.947(2) 0.132(2) 0.262(2) 0.024(4) Uani 1 1 d . U
C4 C 1.024(3) 0.264(3) 0.384(2) 0.036(5) Uani 1 1 d . U
H4 H 1.0520 0.2628 0.4754 0.043 Uiso 1 1 calc R U
C5 C 1.063(3) 0.398(3) 0.376(3) 0.040(5) Uani 1 1 d . U
H5 H 1.1156 0.4862 0.4609 0.048 Uiso 1 1 calc R U
C6 C 1.020(2) 0.398(2) 0.239(2) 0.032(4) Uani 1 1 d . U
H6A H 1.0445 0.4877 0.2318 0.038 Uiso 1 1 calc R U
N1 N 0.495(4) 0.217(3) 0.350(4) 0.107(12) Uani 1 1 d . U
C7 C 0.407(4) 0.269(3) 0.409(5) 0.084(11) Uani 1 1 d . U
H7 H 0.3348 0.2909 0.3528 0.100 Uiso 1 1 calc R U
C8 C 0.409(4) 0.292(3) 0.534(4) 0.081(10) Uani 1 1 d . U
H8 H 0.3435 0.3332 0.5692 0.097 Uiso 1 1 calc R U
C9 C 0.501(4) 0.258(4) 0.615(4) 0.073(9) Uani 1 1 d . U
H9 H 0.4989 0.2703 0.7070 0.087 Uiso 1 1 calc R U
C10 C 0.603(5) 0.203(4) 0.566(5) 0.086(11) Uani 1 1 d . U
H10 H 0.6679 0.1742 0.6216 0.103 Uiso 1 1 calc R U
C11 C 0.605(5) 0.191(4) 0.431(5) 0.090(12) Uani 1 1 d . U
H11 H 0.6796 0.1663 0.3972 0.108 Uiso 1 1 calc R U
C12 C 0.459(6) 0.170(6) 0.181(7) 0.15(2) Uani 1 1 d D U
H12A H 0.4450 0.0675 0.1262 0.183 Uiso 1 1 calc R U
H12B H 0.3760 0.1930 0.1342 0.183 Uiso 1 1 calc R U
C13 C 0.603(5) 0.271(5) 0.217(6) 0.117(16) Uani 1 1 d D U
H13A H 0.6069 0.3693 0.2665 0.175 Uiso 1 1 calc R U
H13B H 0.6247 0.2598 0.1304 0.175 Uiso 1 1 calc R U
H13C H 0.6779 0.2532 0.2811 0.175 Uiso 1 1 calc R U
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'
F F 0.0171 0.0103 '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
O8 U1 O7 179.2(7) . .
O8 U1 O2 86.6(6) . 2_765
O7 U1 O2 92.6(6) . 2_765
O8 U1 F1 90.5(6) . 2_665
O7 U1 F1 90.1(6) . 2_665
O2 U1 F1 144.7(4) 2_765 2_665
O8 U1 F1 90.0(6) . .
O7 U1 F1 90.8(6) . .
O2 U1 F1 150.6(4) 2_765 .
F1 U1 F1 64.4(5) 2_665 .
O8 U1 O1 90.9(7) . .
O7 U1 O1 88.7(6) . .
O2 U1 O1 74.5(5) 2_765 .
F1 U1 O1 70.4(4) 2_665 .
F1 U1 O1 134.8(4) . .
O8 U1 O4 93.5(7) . 1_565
O7 U1 O4 86.5(6) . 1_565
O2 U1 O4 76.3(5) 2_765 1_565
F1 U1 O4 139.0(4) 2_665 1_565
F1 U1 O4 74.8(4) . 1_565
O1 U1 O4 150.2(5) . 1_565
O8 U1 U1 90.3(5) . 2_665
O7 U1 U1 90.5(5) . 2_665
O2 U1 U1 175.7(3) 2_765 2_665
F1 U1 U1 32.2(3) 2_665 2_665
F1 U1 U1 32.2(3) . 2_665
O1 U1 U1 102.6(3) . 2_665
O4 U1 U1 106.8(3) 1_565 2_665
O2 P1 O1 113.0(8) . .
O2 P1 O3 108.7(8) . .
O1 P1 O3 108.2(8) . .
O2 P1 C1 111.1(8) . .
O1 P1 C1 107.7(9) . .
O3 P1 C1 108.0(9) . .
O4 P2 O5 114.7(8) . .
O4 P2 O6 110.0(8) . .
O5 P2 O6 111.0(8) . .
O4 P2 C3 108.6(8) . .
O5 P2 C3 107.4(9) . .
O6 P2 C3 104.6(9) . .
U1 F1 U1 115.6(5) 2_665 .
P1 O1 U1 147.5(8) . .
P1 O2 U1 147.0(8) . 2_765
P1 O3 H3 109.5 . .
P2 O4 U1 133.4(8) . 1_545
P2 O6 H6 109.5 . .
C6 C1 C2 120.3(19) . .
C6 C1 P1 118.4(16) . .
C2 C1 P1 121.3(15) . .
C3 C2 C1 119.3(18) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C4 C3 C2 119.3(19) . .
C4 C3 P2 120.0(16) . .
C2 C3 P2 120.7(15) . .
C3 C4 C5 122(2) . .
C3 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
C4 C5 C6 119(2) . .
C4 C5 H5 120.6 . .
C6 C5 H5 120.6 . .
C1 C6 C5 120(2) . .
C1 C6 H6A 119.8 . .
C5 C6 H6A 119.8 . .
C7 N1 C11 119(4) . .
C7 N1 C12 119(4) . .
C11 N1 C12 121(4) . .
C8 C7 N1 126(4) . .
C8 C7 H7 116.9 . .
N1 C7 H7 116.9 . .
C7 C8 C9 120(4) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C8 C9 C10 120(4) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C9 118(4) . .
C11 C10 H10 121.0 . .
C9 C10 H10 121.0 . .
N1 C11 C10 117(4) . .
N1 C11 H11 121.7 . .
C10 C11 H11 121.7 . .
C13 C12 N1 88(4) . .
C13 C12 H12A 114.0 . .
N1 C12 H12A 114.0 . .
C13 C12 H12B 114.0 . .
N1 C12 H12B 114.0 . .
H12A C12 H12B 111.2 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O8 1.726(18) .
U1 O7 1.798(14) .
U1 O2 2.318(12) 2_765
U1 F1 2.336(12) 2_665
U1 F1 2.342(11) .
U1 O1 2.345(14) .
U1 O4 2.373(14) 1_565
U1 U1 3.9588(13) 2_665
P1 O2 1.531(13) .
P1 O1 1.533(14) .
P1 O3 1.559(14) .
P1 C1 1.78(2) .
P2 O4 1.515(15) .
P2 O5 1.524(14) .
P2 O6 1.554(15) .
P2 C3 1.80(2) .
F1 U1 2.336(12) 2_665
O2 U1 2.318(12) 2_765
O3 H3 0.8200 .
O4 U1 2.373(14) 1_545
O6 H6 0.8200 .
C1 C6 1.36(3) .
C1 C2 1.40(3) .
C2 C3 1.40(3) .
C2 H2 0.9300 .
C3 C4 1.37(3) .
C4 C5 1.38(3) .
C4 H4 0.9300 .
C5 C6 1.40(3) .
C5 H5 0.9300 .
C6 H6A 0.9300 .
N1 C7 1.30(5) .
N1 C11 1.35(5) .
N1 C12 1.59(7) .
C7 C8 1.24(5) .
C7 H7 0.9300 .
C8 C9 1.28(5) .
C8 H8 0.9300 .
C9 C10 1.39(5) .
C9 H9 0.9300 .
C10 C11 1.38(6) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.38(2) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
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_4
O2 P1 O1 U1 -49.4(19) .
O3 P1 O1 U1 -169.9(15) .
C1 P1 O1 U1 73.7(18) .
O1 P1 O2 U1 142.7(13) 2_765
O3 P1 O2 U1 -97.1(15) 2_765
C1 P1 O2 U1 21.6(17) 2_765
O5 P2 O4 U1 52.3(13) 1_545
O6 P2 O4 U1 -73.7(13) 1_545
C3 P2 O4 U1 172.4(10) 1_545
O2 P1 C1 C6 60.3(18) .
O1 P1 C1 C6 -63.9(18) .
O3 P1 C1 C6 179.4(15) .
O2 P1 C1 C2 -121.2(16) .
O1 P1 C1 C2 114.6(16) .
O3 P1 C1 C2 -2.0(18) .
C6 C1 C2 C3 4(3) .
P1 C1 C2 C3 -174.0(14) .
C1 C2 C3 C4 -4(3) .
C1 C2 C3 P2 179.5(14) .
O4 P2 C3 C4 176.0(16) .
O5 P2 C3 C4 -59.4(18) .
O6 P2 C3 C4 58.6(18) .
O4 P2 C3 C2 -7.8(18) .
O5 P2 C3 C2 116.8(16) .
O6 P2 C3 C2 -125.2(16) .
C2 C3 C4 C5 2(3) .
P2 C3 C4 C5 178.2(18) .
C3 C4 C5 C6 0(4) .
C2 C1 C6 C5 -2(3) .
P1 C1 C6 C5 176.3(17) .
C4 C5 C6 C1 0(3) .
C11 N1 C7 C8 -3(3) .
C12 N1 C7 C8 170(3) .
N1 C7 C8 C9 -3(3) .
C7 C8 C9 C10 3(4) .
C8 C9 C10 C11 2(5) .
C7 N1 C11 C10 8(4) .
C12 N1 C11 C10 -164(3) .
C9 C10 C11 N1 -8(5) .
C7 N1 C12 C13 122(4) .
C11 N1 C12 C13 -65(5) .
