#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179624 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/88/4508844.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_4508844
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                107.476(2)
_cell_angle_beta                 97.4470(10)
_cell_angle_gamma                103.511(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2635(19)
_cell_length_b                   9.216(2)
_cell_length_c                   12.7756(19)
_cell_measurement_temperature    298(2)
_cell_volume                     881.2(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      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  '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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6041
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    9.237
_exptl_absorpt_correction_T_max  0.478
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0304
_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)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                2776
_reflns_number_total             3261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060330gsup1.cif
_cod_data_source_block           15
_cod_database_code               4508844
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 0.34113(3) 0.49000(3) 0.174602(19) 0.03395(10) Uani 1 1 d .
O1 O 0.5042(6) 0.6446(5) 0.2795(4) 0.0481(12) Uani 1 1 d .
O2 O 0.1817(7) 0.3306(6) 0.0768(4) 0.0588(14) Uani 1 1 d .
O3 O 0.1501(6) 0.6542(5) 0.2049(4) 0.0481(12) Uani 1 1 d .
O4 O 0.1489(5) 0.5021(5) 0.3061(3) 0.0389(11) Uani 1 1 d .
O5 O 0.5498(7) 0.3757(6) 0.1066(4) 0.0604(15) Uani 1 1 d .
O6 O 0.3859(8) 0.6202(7) 0.0506(5) 0.082(2) Uani 1 1 d .
N1 N 0.4007(6) 0.3125(6) 0.2869(4) 0.0316(11) Uani 1 1 d .
C1 C 0.3224(8) 0.1584(8) 0.2526(6) 0.0415(16) Uani 1 1 d .
H1 H 0.2317 0.1144 0.1906 0.050 Uiso 1 1 calc R
C2 C 0.5297(9) 0.3744(8) 0.3777(5) 0.0398(15) Uani 1 1 d .
H2 H 0.5850 0.4827 0.4024 0.048 Uiso 1 1 calc R
C3 C 0.5837(9) 0.2837(8) 0.4361(5) 0.0443(17) Uani 1 1 d .
H3 H 0.6734 0.3306 0.4987 0.053 Uiso 1 1 calc R
C4 C 0.3720(9) 0.0601(8) 0.3069(6) 0.0428(16) Uani 1 1 d .
H4 H 0.3163 -0.0483 0.2796 0.051 Uiso 1 1 calc R
C5 C 0.5026(8) 0.1224(8) 0.4003(5) 0.0355(15) Uani 1 1 d .
C6 C 0.5581(9) 0.0183(9) 0.4626(6) 0.0492(18) Uani 1 1 d .
H6A H 0.5603 -0.0803 0.4082 0.059 Uiso 1 1 calc R
H6B H 0.6727 0.0722 0.5074 0.059 Uiso 1 1 calc R
C7 C 0.0901(8) 0.6025(7) 0.2761(5) 0.0318(13) Uani 1 1 d .
C8 C -0.0531(8) 0.6519(8) 0.3253(6) 0.0398(16) Uani 1 1 d .
H8A H -0.0400 0.6487 0.4010 0.048 Uiso 1 1 calc R
H8B H -0.1598 0.5741 0.2815 0.048 Uiso 1 1 calc R
C9 C -0.0662(8) 0.8171(8) 0.3300(5) 0.0387(15) Uani 1 1 d .
H9A H -0.1492 0.8425 0.3743 0.046 Uiso 1 1 calc R
H9B H 0.0431 0.8940 0.3696 0.046 Uiso 1 1 calc R
C10 C -0.1157(9) 0.8380(8) 0.2180(6) 0.0401(16) Uani 1 1 d .
H10A H -0.2135 0.7501 0.1719 0.048 Uiso 1 1 calc R
H10B H -0.0223 0.8351 0.1794 0.048 Uiso 1 1 calc R
C11 C -0.1587(9) 0.9932(8) 0.2312(6) 0.0445(17) Uani 1 1 d .
H11A H -0.0652 1.0798 0.2838 0.053 Uiso 1 1 calc R
H11B H -0.2590 0.9911 0.2634 0.053 Uiso 1 1 calc R
C12 C -0.1922(9) 1.0264(8) 0.1212(6) 0.0394(15) Uani 1 1 d .
H12A H -0.0877 1.0424 0.0938 0.047 Uiso 1 1 calc R
H12B H -0.2760 0.9344 0.0654 0.047 Uiso 1 1 calc R
C13 C -0.2563(9) 1.1716(8) 0.1346(6) 0.0411(16) Uani 1 1 d .
H13A H -0.3628 1.1539 0.1598 0.049 Uiso 1 1 calc R
H13B H -0.1743 1.2627 0.1924 0.049 Uiso 1 1 calc R
C14 C 0.7156(9) 0.2088(8) 0.0278(5) 0.0389(15) Uani 1 1 d .
H14A H 0.8257 0.2455 0.0108 0.047 Uiso 1 1 calc R
H14B H 0.6522 0.1113 -0.0330 0.047 Uiso 1 1 calc R
C15 C 0.6223(7) 0.3310(7) 0.0305(5) 0.0329(14) 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 0.0033 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 176.4(2) . .
O2 U1 O6 93.4(2) . .
O1 U1 O6 90.1(2) . .
O2 U1 O5 90.3(2) . .
O1 U1 O5 89.1(2) . .
O6 U1 O5 83.91(16) . .
O2 U1 O3 92.10(19) . .
O1 U1 O3 89.61(18) . .
O6 U1 O3 77.75(16) . .
O5 U1 O3 161.61(15) . .
O2 U1 O4 88.2(2) . .
O1 U1 O4 90.23(18) . .
O6 U1 O4 130.70(15) . .
O5 U1 O4 145.39(14) . .
O3 U1 O4 52.95(13) . .
O2 U1 N1 90.4(2) . .
O1 U1 N1 86.03(19) . .
O6 U1 N1 155.60(17) . .
O5 U1 N1 71.96(15) . .
O3 U1 N1 126.24(14) . .
O4 U1 N1 73.48(13) . .
O2 U1 C7 89.5(2) . .
O1 U1 C7 90.62(19) . .
O6 U1 C7 103.97(17) . .
O5 U1 C7 172.12(15) . .
O3 U1 C7 26.25(15) . .
O4 U1 C7 26.72(14) . .
N1 U1 C7 100.16(16) . .
C7 O3 U1 95.0(3) . .
C7 O4 U1 93.0(4) . .
C15 O5 U1 150.1(4) . .
C15 O6 U1 166.5(6) 2_665 .
C1 N1 C2 118.2(5) . .
C1 N1 U1 122.8(4) . .
C2 N1 U1 118.6(4) . .
N1 C1 C4 121.9(6) . .
N1 C1 H1 119.1 . .
C4 C1 H1 119.1 . .
N1 C2 C3 122.7(6) . .
N1 C2 H2 118.6 . .
C3 C2 H2 118.6 . .
C5 C3 C2 119.3(6) . .
C5 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C5 C4 C1 120.3(6) . .
C5 C4 H4 119.8 . .
C1 C4 H4 119.8 . .
C4 C5 C3 117.6(5) . .
C4 C5 C6 121.6(6) . .
C3 C5 C6 120.9(6) . .
C6 C6 C5 112.3(7) 2_656 .
C6 C6 H6A 109.2 2_656 .
C5 C6 H6A 109.2 . .
C6 C6 H6B 109.2 2_656 .
C5 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
O3 C7 O4 118.9(5) . .
O3 C7 C8 122.2(5) . .
O4 C7 C8 118.8(6) . .
O3 C7 U1 58.7(3) . .
O4 C7 U1 60.3(3) . .
C8 C7 U1 176.0(4) . .
C7 C8 C9 116.0(5) . .
C7 C8 H8A 108.3 . .
C9 C8 H8A 108.3 . .
C7 C8 H8B 108.3 . .
C9 C8 H8B 108.3 . .
H8A C8 H8B 107.4 . .
C10 C9 C8 116.4(5) . .
C10 C9 H9A 108.2 . .
C8 C9 H9A 108.2 . .
C10 C9 H9B 108.2 . .
C8 C9 H9B 108.2 . .
H9A C9 H9B 107.3 . .
C9 C10 C11 112.4(5) . .
C9 C10 H10A 109.1 . .
C11 C10 H10A 109.1 . .
C9 C10 H10B 109.1 . .
C11 C10 H10B 109.1 . .
H10A C10 H10B 107.9 . .
C10 C11 C12 114.0(6) . .
C10 C11 H11A 108.8 . .
C12 C11 H11A 108.8 . .
C10 C11 H11B 108.8 . .
C12 C11 H11B 108.8 . .
H11A C11 H11B 107.6 . .
C13 C12 C11 112.7(5) . .
C13 C12 H12A 109.1 . .
C11 C12 H12A 109.1 . .
C13 C12 H12B 109.1 . .
C11 C12 H12B 109.1 . .
H12A C12 H12B 107.8 . .
C14 C13 C12 113.2(5) 1_465 .
C14 C13 H13A 108.9 1_465 .
C12 C13 H13A 108.9 . .
C14 C13 H13B 108.9 1_465 .
C12 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
C15 C14 C13 115.2(5) . 1_645
C15 C14 H14A 108.5 . .
C13 C14 H14A 108.5 1_645 .
C15 C14 H14B 108.5 . .
C13 C14 H14B 108.5 1_645 .
H14A C14 H14B 107.5 . .
O5 C15 O6 120.9(5) . 2_665
O5 C15 C14 121.4(5) . .
O6 C15 C14 117.5(5) 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.738(5) .
U1 O1 1.769(5) .
U1 O6 2.275(5) .
U1 O5 2.350(4) .
U1 O3 2.419(4) .
U1 O4 2.453(4) .
U1 N1 2.565(4) .
U1 C7 2.820(6) .
O3 C7 1.252(7) .
O4 C7 1.270(6) .
O5 C15 1.225(7) .
O6 C15 1.247(7) 2_665
N1 C1 1.323(8) .
N1 C2 1.344(8) .
C1 C4 1.395(8) .
C1 H1 0.9300 .
C2 C3 1.385(8) .
C2 H2 0.9300 .
C3 C5 1.383(9) .
C3 H3 0.9300 .
C4 C5 1.373(9) .
C4 H4 0.9300 .
C5 C6 1.527(8) .
C6 C6 1.493(13) 2_656
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.508(8) .
C8 C9 1.535(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.517(9) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.520(8) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.531(9) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.522(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.507(8) 1_465
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.501(8) .
C14 C13 1.507(8) 1_645
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 O6 1.247(7) 2_665
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
C12 C13 C14 C15 149(3)
C7 C8 C9 C10 67.6(8)
