#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179624 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/88/4508840.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4508840
loop_
_publ_author_name
'Borkowski, Lauren A.'
'Cahill, Christopher L.'
_publ_section_title
;
 Crystal Engineering with the Uranyl Cation II. Mixed Aliphatic
 Carboxylate/Aromatic Pyridyl Coordination Polymers:  Synthesis,
 Crystal Structures, and Sensitized Luminescence
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2248
_journal_paper_doi               10.1021/cg060330g
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C15 H20 N O6 U'
_chemical_formula_sum            'C15 H20 N O6 U'
_chemical_formula_weight         548.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                70.663(4)
_cell_angle_beta                 87.499(4)
_cell_angle_gamma                67.749(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1332(18)
_cell_length_b                   9.896(2)
_cell_length_c                   11.983(3)
_cell_measurement_temperature    100(2)
_cell_volume                     838.6(3)
_computing_cell_refinement       'SAINTPLUS (BrukerAXS, 2005)'
_computing_data_collection       'APEX II (BrukerAXS, 2005)'
_computing_data_reduction        'SAINTPLUS (BrukerAXS, 2005)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'Omega scans'
_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  0.0934
_diffrn_reflns_av_sigmaI/netI    0.1722
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6697
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    9.707
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.750
_refine_diff_density_min         -2.879
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1636
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0772P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                1813
_reflns_number_total             3387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060330gsup1.cif
_cod_data_source_block           11
_cod_database_code               4508840
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
U1 U 0.76970(10) 0.56084(10) 0.16066(6) 0.0444(3) Uani 1 1 d .
O1 O 0.707(2) 0.4121(16) 0.1645(14) 0.068(5) Uani 1 1 d .
O2 O 0.8252(18) 0.7157(19) 0.1471(12) 0.068(5) Uani 1 1 d .
O3 O 1.047(2) 0.410(3) 0.1318(15) 0.133(10) Uani 1 1 d .
O4 O 0.7178(18) 0.647(2) -0.0480(11) 0.085(6) Uani 1 1 d .
O5 O 0.6328(16) 0.5799(15) 0.3384(10) 0.048(3) Uani 1 1 d .
O6 O 0.9055(16) 0.4269(15) 0.3588(10) 0.049(4) Uani 1 1 d .
N1 N 0.4459(19) 0.7466(16) 0.0965(12) 0.032(4) Uani 1 1 d .
C1 C 0.345(3) 0.705(2) 0.0485(17) 0.050(5) Uani 1 1 d .
H1 H 0.3889 0.6067 0.0422 0.060 Uiso 1 1 calc R
C2 C 0.167(3) 0.807(2) 0.0046(19) 0.055(6) Uani 1 1 d .
H2 H 0.0987 0.7771 -0.0349 0.066 Uiso 1 1 calc R
C3 C 0.092(2) 0.9497(19) 0.0187(15) 0.035(5) Uani 1 1 d .
C4 C 0.202(2) 0.981(2) 0.0774(17) 0.051(6) Uani 1 1 d .
H4 H 0.1600 1.0737 0.0931 0.061 Uiso 1 1 calc R
C5 C 0.379(3) 0.878(2) 0.1154(18) 0.054(6) Uani 1 1 d .
H5 H 0.4508 0.9049 0.1554 0.065 Uiso 1 1 calc R
C6 C 1.208(2) 0.364(2) 0.1358(15) 0.037(5) Uani 1 1 d .
C7 C 1.314(3) 0.311(3) 0.2507(16) 0.056(6) Uani 1 1 d .
H7A H 1.2390 0.2931 0.3145 0.067 Uiso 1 1 calc R
H7B H 1.3481 0.3940 0.2537 0.067 Uiso 1 1 calc R
C8 C 1.484(3) 0.163(2) 0.2733(17) 0.055(6) Uani 1 1 d .
H8A H 1.4506 0.0760 0.2808 0.066 Uiso 1 1 calc R
H8B H 1.5542 0.1756 0.2060 0.066 Uiso 1 1 calc R
C9 C 1.594(3) 0.128(2) 0.3845(17) 0.060(6) Uani 1 1 d .
H9A H 1.5193 0.1266 0.4498 0.071 Uiso 1 1 calc R
H9B H 1.6364 0.2107 0.3735 0.071 Uiso 1 1 calc R
C10 C 1.753(3) -0.025(2) 0.4174(19) 0.062(7) Uani 1 1 d .
H10A H 1.7142 -0.1043 0.4114 0.074 Uiso 1 1 calc R
H10B H 1.7969 -0.0551 0.4995 0.074 Uiso 1 1 calc R
C11 C 0.764(2) 0.489(2) 0.4053(17) 0.050(6) Uani 1 1 d .
C12 C 0.916(2) 0.163(3) 0.609(2) 0.059(6) Uani 1 1 d .
H12A H 0.8898 0.1699 0.5284 0.070 Uiso 1 1 calc R
H12B H 0.8190 0.1461 0.6541 0.070 Uiso 1 1 calc R
C13 C 0.763(3) 0.452(3) 0.5332(17) 0.071(8) Uani 1 1 d .
H13A H 0.6546 0.4344 0.5566 0.085 Uiso 1 1 calc R
H13B H 0.7574 0.5411 0.5524 0.085 Uiso 1 1 calc R
C14 C 0.917(3) 0.315(3) 0.6051(18) 0.072(8) Uani 1 1 d .
H14A H 0.9192 0.3159 0.6857 0.086 Uiso 1 1 calc R
H14B H 1.0256 0.3234 0.5732 0.086 Uiso 1 1 calc R
C15 C 1.910(3) -0.021(3) 0.337(2) 0.079(8) Uani 1 1 d .
H15A H 1.8774 -0.0183 0.2591 0.095 Uiso 1 1 calc R
H15B H 1.9300 0.0729 0.3267 0.095 Uiso 1 1 calc R
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'
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 O1 176.1(7) . .
O2 U1 O3 94.1(9) . .
O1 U1 O3 86.8(9) . .
O2 U1 O4 89.2(7) . .
O1 U1 O4 87.1(7) . .
O3 U1 O4 84.6(5) . .
O2 U1 O6 92.7(6) . .
O1 U1 O6 91.3(6) . .
O3 U1 O6 78.4(5) . .
O4 U1 O6 163.0(4) . .
O2 U1 O5 90.7(6) . .
O1 U1 O5 91.6(6) . .
O3 U1 O5 131.4(5) . .
O4 U1 O5 143.9(4) . .
O6 U1 O5 53.0(4) . .
O2 U1 N1 89.3(6) . .
O1 U1 N1 88.3(6) . .
O3 U1 N1 154.7(5) . .
O4 U1 N1 70.3(4) . .
O6 U1 N1 126.6(4) . .
O5 U1 N1 73.6(4) . .
O2 U1 C11 91.8(7) . .
O1 U1 C11 91.6(7) . .
O3 U1 C11 105.8(5) . .
O4 U1 C11 169.4(5) . .
O6 U1 C11 27.5(4) . .
O5 U1 C11 25.6(4) . .
N1 U1 C11 99.1(5) . .
C6 O3 U1 155(2) . .
C6 O4 U1 141.9(12) 2_765 .
C11 O5 U1 95.7(11) . .
C11 O6 U1 94.0(10) . .
C1 N1 C5 119.3(16) . .
C1 N1 U1 118.2(12) . .
C5 N1 U1 122.4(13) . .
N1 C1 C2 120.7(18) . .
N1 C1 H1 119.7 . .
C2 C1 H1 119.7 . .
C3 C2 C1 121.9(19) . .
C3 C2 H2 119.0 . .
C1 C2 H2 119.0 . .
C4 C3 C2 113.9(16) . .
C4 C3 C3 123(2) . 2_575
C2 C3 C3 122(2) . 2_575
C3 C4 C5 121.9(18) . .
C3 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
N1 C5 C4 122.0(19) . .
N1 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
O3 C6 O4 120.1(18) . 2_765
O3 C6 C7 119.8(17) . .
O4 C6 C7 120.0(17) 2_765 .
C6 C7 C8 114.8(16) . .
C6 C7 H7A 108.6 . .
C8 C7 H7A 108.6 . .
C6 C7 H7B 108.6 . .
C8 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
C9 C8 C7 111.2(17) . .
C9 C8 H8A 109.4 . .
C7 C8 H8A 109.4 . .
C9 C8 H8B 109.4 . .
C7 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C8 C9 C10 113.2(19) . .
C8 C9 H9A 108.9 . .
C10 C9 H9A 108.9 . .
C8 C9 H9B 108.9 . .
C10 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C9 C10 C15 113.6(18) . .
C9 C10 H10A 108.9 . .
C15 C10 H10A 108.9 . .
C9 C10 H10B 108.9 . .
C15 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
O5 C11 O6 117.3(17) . .
O5 C11 C13 121.8(16) . .
O6 C11 C13 121.0(16) . .
O5 C11 U1 58.8(9) . .
O6 C11 U1 58.5(9) . .
C13 C11 U1 179.3(15) . .
C14 C12 C15 115(2) . 2_856
C14 C12 H12A 108.4 . .
C15 C12 H12A 108.4 2_856 .
C14 C12 H12B 108.4 . .
C15 C12 H12B 108.4 2_856 .
H12A C12 H12B 107.5 . .
C11 C13 C14 115.7(17) . .
C11 C13 H13A 108.4 . .
C14 C13 H13A 108.4 . .
C11 C13 H13B 108.4 . .
C14 C13 H13B 108.4 . .
H13A C13 H13B 107.4 . .
C13 C14 C12 114(2) . .
C13 C14 H14A 108.7 . .
C12 C14 H14A 108.7 . .
C13 C14 H14B 108.7 . .
C12 C14 H14B 108.7 . .
H14A C14 H14B 107.6 . .
C12 C15 C10 111.8(17) 2_856 .
C12 C15 H15A 109.2 2_856 .
C10 C15 H15A 109.2 . .
C12 C15 H15B 109.2 2_856 .
C10 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.712(15) .
U1 O1 1.719(15) .
U1 O3 2.272(15) .
U1 O4 2.359(12) .
U1 O6 2.377(11) .
U1 O5 2.390(11) .
U1 N1 2.545(13) .
U1 C11 2.782(19) .
O3 C6 1.21(2) .
O4 C6 1.21(2) 2_765
O5 C11 1.21(2) .
O6 C11 1.29(2) .
N1 C1 1.28(2) .
N1 C5 1.30(2) .
C1 C2 1.41(3) .
C1 H1 0.9300 .
C2 C3 1.37(2) .
C2 H2 0.9300 .
C3 C4 1.34(3) .
C3 C3 1.44(3) 2_575
C4 C5 1.39(2) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 O4 1.21(2) 2_765
C6 C7 1.48(2) .
C7 C8 1.54(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.51(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.51(3) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C15 1.57(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C13 1.45(3) .
C12 C14 1.49(3) .
C12 C15 1.54(3) 2_856
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.48(3) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C12 1.54(3) 2_856
C15 H15A 0.9700 .
C15 H15B 0.9700 .
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_3
_geom_torsion_site_symmetry_4
C4 C3 C3 C2 5(4) 2_575 2_575
