#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/22/7012235.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_7012235
loop_
_publ_author_name
'Norquist, Alexander J.'
'Doran, Michael B.'
'Thomas, Paul M.'
'O'Hare, Dermot'
_publ_section_title
;
 Structural diversity in organically templated uranium
 sulfatesElectronic supplementary information (ESI) available:
 three-dimensional packing diagrams for USO-6--USO-10. See
 http://www.rsc.org/suppdata/dt/b2/b209208e/
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1168
_journal_paper_doi               10.1039/b209208e
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C6 H24 N2 O19 S3 U2 '
_chemical_formula_sum            'C6 H24 N2 O19 S3 U2'
_chemical_formula_weight         1000.51
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             02-25-01
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                101.3691(6)
_cell_angle_beta                 98.1340(6)
_cell_angle_gamma                90.0480(11)
_cell_formula_units_Z            2
_cell_length_a                   6.8234(1)
_cell_length_b                   8.7384(1)
_cell_length_c                   19.2381(4)
_cell_measurement_reflns_used    4566
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1112.77(3)
_computing_cell_refinement
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_structure_solution
; 
STRUCTURE SOLUTION 
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9209
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         5.13
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.906
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.17
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    2.986
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             875.239
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.25
_refine_diff_density_min         -4.18
_refine_ls_extinction_coef       22.7(24)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.9666
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4340
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000217
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 
40.7     61.1     34.3     10.0    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1211
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                4340
_reflns_number_total             5016
_reflns_threshold_expression     >3.00σ(I)
_cod_data_source_file            b209208e.txt
_cod_data_source_block           CRYSTALS_cif-USO-7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1112.8
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C6 H24 N2 O19 S3 U2 '
_cod_database_code               7012235
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_occupancy
_atom_site_adp_type
U1 U 0.22758(4) 0.23494(3) 0.436342(15) 0.0069 1.0000 Uani
U2 U 0.29205(4) -0.35153(3) 0.119713(15) 0.0089 1.0000 Uani
S2 S 0.6284(3) -0.0746(2) 0.24982(11) 0.0122 1.0000 Uani
S1 S 0.7499(3) 0.3343(2) 0.49252(11) 0.0112 1.0000 Uani
S3 S -0.2344(3) -0.3638(2) 0.05380(11) 0.0141 1.0000 Uani
O13 O -0.0557(9) -0.3788(8) 0.1065(3) 0.0187 1.0000 Uani
O1 O 0.268(1) 0.2207(7) 0.5274(3) 0.0181 1.0000 Uani
O16 O 0.8089(9) -0.0346(7) 0.2236(4) 0.0179 1.0000 Uani
O18 O 0.6738(9) -0.0800(7) 0.3262(4) 0.0173 1.0000 Uani
O14 O 0.1616(9) -0.1742(7) 0.2191(4) 0.0222 1.0000 Uani
O5 O 0.5687(8) 0.2879(7) 0.4406(4) 0.0168 1.0000 Uani
O3 O -0.0875(8) 0.3406(7) 0.4496(4) 0.0165 1.0000 Uani
O9 O 0.279(1) -0.1984(9) 0.0731(4) 0.0257 1.0000 Uani
O7 O -0.0049(8) 0.0171(7) 0.4195(3) 0.0154 1.0000 Uani
O17 O 0.4712(9) 0.0339(7) 0.2369(4) 0.0223 1.0000 Uani
O2 O 0.1823(9) 0.2464(7) 0.3445(3) 0.0165 1.0000 Uani
O15 O 0.5551(9) -0.2367(6) 0.2108(3) 0.0145 1.0000 Uani
O10 O 0.3076(9) -0.5043(7) 0.1700(3) 0.0161 1.0000 Uani
O4 O 0.2738(9) 0.5087(7) 0.4652(4) 0.0214 1.0000 Uani
O11 O 0.5957(8) -0.4285(7) 0.0810(4) 0.0182 1.0000 Uani
O6 O 0.3944(9) -0.0071(7) 0.4091(4) 0.0206 1.0000 Uani
O8 O 0.7903(9) 0.2263(7) 0.5410(4) 0.0190 1.0000 Uani
O19 O -0.2627(12) -0.2049(9) 0.0467(5) 0.0414 1.0000 Uani
O12 O 0.2077(11) -0.5376(12) 0.0144(5) 0.0451 1.0000 Uani
N1 N 0.7041(12) -0.4831(8) 0.2789(4) 0.0211 1.0000 Uani
N2 N 0.8096(12) -0.8260(9) 0.1358(5) 0.0220 1.0000 Uani
C1 C 0.5543(15) -0.4616(11) 0.3293(5) 0.0233 1.0000 Uani
C2 C 0.9017(14) -0.4192(11) 0.3179(6) 0.0279 1.0000 Uani
C4 C 0.8513(14) -0.6716(11) 0.1884(5) 0.0237 1.0000 Uani
C3 C 0.7094(13) -0.6505(9) 0.2436(5) 0.0198 1.0000 Uani
C5 C 0.6171(16) -0.8306(12) 0.0871(5) 0.0292 1.0000 Uani
C6 C 0.9789(17) -0.8615(13) 0.0945(6) 0.0345 1.0000 Uani
H3 H 0.4226(15) -0.5049(11) 0.3033(5) 0.0274 1.0000 Uiso
H4 H 0.5964(15) -0.5184(11) 0.3697(5) 0.0274 1.0000 Uiso
H5 H 0.5436(15) -0.3477(11) 0.3499(5) 0.0274 1.0000 Uiso
H6 H 1.0024(14) -0.4338(11) 0.2829(6) 0.0278 1.0000 Uiso
H7 H 0.9464(14) -0.4757(11) 0.3572(6) 0.0278 1.0000 Uiso
H8 H 0.8936(14) -0.3050(11) 0.3375(6) 0.0278 1.0000 Uiso
H11 H 0.9910(14) -0.6693(11) 0.2143(5) 0.0238 1.0000 Uiso
H12 H 0.8372(14) -0.5842(11) 0.1615(5) 0.0238 1.0000 Uiso
H9 H 0.7528(13) -0.7149(9) 0.2801(5) 0.0234 1.0000 Uiso
H10 H 0.5738(13) -0.6871(9) 0.2179(5) 0.0234 1.0000 Uiso
H13 H 0.5956(16) -0.9359(12) 0.0539(5) 0.0310 1.0000 Uiso
H14 H 0.5034(16) -0.8140(12) 0.1162(5) 0.0310 1.0000 Uiso
H15 H 0.6164(16) -0.7475(12) 0.0581(5) 0.0310 1.0000 Uiso
H16 H 0.9569(17) -0.9637(13) 0.0607(6) 0.0426 1.0000 Uiso
H17 H 1.1073(17) -0.8681(13) 0.1294(6) 0.0426 1.0000 Uiso
H18 H 1.0005(17) -0.7765(13) 0.0683(6) 0.0426 1.0000 Uiso
H2 H 0.7967(12) -0.9088(9) 0.1652(5) 0.0246 1.0000 Uiso
H1 H 0.6674(12) -0.4222(8) 0.2399(4) 0.0209 1.0000 Uiso
H24 H 0.2605(9) -0.1016(7) 0.2389(4) 0.0500 1.0000 Uiso
H23 H 0.0278(9) -0.1803(7) 0.2343(4) 0.0256 1.0000 Uiso
H19 H 0.3527(9) -0.0927(7) 0.4320(4) 0.0271 1.0000 Uiso
H20 H 0.4987(9) -0.0217(7) 0.3767(4) 0.0271 1.0000 Uiso
H22 H 0.0657(8) -0.0746(7) 0.4338(3) 0.0190 1.0000 Uiso
H21 H -0.1494(8) 0.0185(7) 0.4011(3) 0.0190 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'U   ' -10.6730 9.6540 36.0228 0.5293 23.4128 3.3253 14.9491 16.0927 4.1880
100.6130 13.3966 International_Tables_Vol_IV_Table_2.2B
'S   ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . U1 . O5 . 90.0(3) yes
O1 . U1 . O3 . 90.8(3) yes
O5 . U1 . O3 . 146.4(2) yes
O1 . U1 . O7 . 86.2(2) yes
O5 . U1 . O7 . 140.6(2) yes
O3 . U1 . O7 . 72.92(19) yes
O1 . U1 . O2 . 178.8(3) yes
O5 . U1 . O2 . 91.0(3) yes
O3 . U1 . O2 . 88.7(3) yes
O7 . U1 . O2 . 92.6(2) yes
O1 . U1 . O4 . 92.1(3) yes
O5 . U1 . O4 . 73.2(2) yes
O3 . U1 . O4 . 73.2(2) yes
O7 . U1 . O4 . 146.1(2) yes
O2 . U1 . O4 . 88.8(3) yes
O1 . U1 . O6 . 88.4(3) yes
O5 . U1 . O6 . 70.7(2) yes
O3 . U1 . O6 . 142.8(2) yes
O7 . U1 . O6 . 70.0(2) yes
O2 . U1 . O6 . 91.4(2) yes
O4 . U1 . O6 . 143.9(2) yes
O13 . U2 . O14 . 69.6(2) yes
O13 . U2 . O9 . 92.1(3) yes
O14 . U2 . O9 . 88.4(3) yes
O13 . U2 . O15 . 137.5(2) yes
O14 . U2 . O15 . 69.0(2) yes
O9 . U2 . O15 . 95.9(3) yes
O13 . U2 . O10 . 88.3(2) yes
O14 . U2 . O10 . 90.2(2) yes
O9 . U2 . O10 . 178.3(3) yes
O15 . U2 . O10 . 82.7(2) yes
O13 . U2 . O11 . 150.1(2) yes
O14 . U2 . O11 . 140.1(2) yes
O9 . U2 . O11 . 91.3(3) yes
O15 . U2 . O11 . 71.4(2) yes
O10 . U2 . O11 . 89.2(2) yes
O13 . U2 . O12 . 75.4(2) yes
O14 . U2 . O12 . 145.0(2) yes
O9 . U2 . O12 . 92.2(4) yes
O15 . U2 . O12 . 145.4(2) yes
O10 . U2 . O12 . 89.5(3) yes
O11 . U2 . O12 . 74.8(2) yes
O16 . S2 . O18 . 109.5(4) yes
O16 . S2 . O17 . 111.6(4) yes
O18 . S2 . O17 . 111.5(4) yes
O16 . S2 . O15 . 109.1(4) yes
O18 . S2 . O15 . 107.0(3) yes
O17 . S2 . O15 . 107.9(3) yes
O5 . S1 . O3 1_655 106.2(4) yes
O5 . S1 . O4 2_666 109.2(4) yes
O3 1_655 S1 . O4 2_666 109.0(4) yes
O5 . S1 . O8 . 111.9(4) yes
O3 1_655 S1 . O8 . 111.6(3) yes
O4 2_666 S1 . O8 . 108.9(4) yes
O13 . S3 . O11 1_455 105.8(4) yes
O13 . S3 . O19 . 111.6(5) yes
O11 1_455 S3 . O19 . 111.9(4) yes
O13 . S3 . O12 2_545 107.6(4) yes
O11 1_455 S3 . O12 2_545 108.7(4) yes
O19 . S3 . O12 2_545 111.1(6) yes
U2 . O13 . S3 . 139.9(4) yes
U1 . O5 . S1 . 140.9(4) yes
U1 . O3 . S1 1_455 140.1(4) yes
U2 . O15 . S2 . 137.8(3) yes
U1 . O4 . S1 2_666 154.2(4) yes
U2 . O11 . S3 1_655 140.3(4) yes
U2 . O12 . S3 2_545 157.3(5) yes
C1 . N1 . C2 . 109.8(8) yes
C1 . N1 . C3 . 110.3(7) yes
C2 . N1 . C3 . 112.7(7) yes
C4 . N2 . C5 . 113.1(7) yes
C4 . N2 . C6 . 109.5(8) yes
C5 . N2 . C6 . 111.5(8) yes
N2 . C4 . C3 . 110.9(7) yes
N1 . C3 . C4 . 110.6(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 . O1 . 1.764(6) yes
U1 . O5 . 2.360(6) yes
U1 . O3 . 2.367(6) yes
U1 . O7 . 2.419(6) yes
U1 . O2 . 1.773(6) yes
U1 . O4 . 2.357(6) yes
U1 . O6 . 2.404(6) yes
U2 . O13 . 2.357(6) yes
U2 . O14 . 2.482(6) yes
U2 . O9 . 1.748(6) yes
U2 . O15 . 2.390(6) yes
U2 . O10 . 1.791(6) yes
U2 . O11 . 2.354(6) yes
U2 . O12 . 2.334(8) yes
S2 . O16 . 1.463(6) yes
S2 . O18 . 1.468(7) yes
S2 . O17 . 1.460(6) yes
S2 . O15 . 1.515(5) yes
S1 . O5 . 1.476(6) yes
S1 . O3 1_655 1.482(6) yes
S1 . O4 2_666 1.472(6) yes
S1 . O8 . 1.453(6) yes
S3 . O13 . 1.495(6) yes
S3 . O11 1_455 1.492(6) yes
S3 . O19 . 1.432(7) yes
S3 . O12 2_545 1.456(8) yes
N1 . C1 . 1.492(12) yes
N1 . C2 . 1.497(12) yes
N1 . C3 . 1.49(1) yes
N2 . C4 . 1.518(12) yes
N2 . C5 . 1.497(13) yes
N2 . C6 . 1.492(13) yes
C4 . C3 . 1.520(14) yes
