#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179624 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/88/4508843.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_4508843
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         'C20 H24 N2 O9 U2'
_chemical_formula_sum            'C20 H24 N2 O9 U2'
_chemical_formula_weight         912.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.0970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4931(3)
_cell_length_b                   26.2436(11)
_cell_length_c                   10.7482(5)
_cell_measurement_temperature    298(2)
_cell_volume                     2333.34(17)
_computing_cell_refinement       'SAINTPLUS (BrukerAXS, 1998)'
_computing_data_collection       'SMART (BrukerAXS, 1998)'
_computing_data_reduction        'SAINTPLUS (BrukerAXS, 1998)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEX 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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17773
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    13.916
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.183
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0441P)²+1.8530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                4110
_reflns_number_total             4773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060330gsup1.cif
_cod_data_source_block           14
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4508843
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.69396(2) 0.986423(8) 0.61704(2) 0.02693(8) Uani 1 1 d .
U2 U 0.59099(3) 1.129006(8) 0.53003(2) 0.03275(8) Uani 1 1 d .
O1 O 0.7960(6) 0.97314(19) 0.4941(4) 0.0440(11) Uani 1 1 d .
O2 O 0.6128(5) 0.99630(18) 0.7532(4) 0.0384(10) Uani 1 1 d .
O3 O 0.6330(6) 1.13810(19) 0.3770(4) 0.0456(12) Uani 1 1 d .
O4 O 0.5583(7) 1.12750(18) 0.6872(5) 0.0531(13) Uani 1 1 d .
O5 O 0.5392(5) 1.04866(16) 0.4980(4) 0.0348(10) Uani 1 1 d .
O6 O 0.8418(6) 1.0675(2) 0.6499(6) 0.0621(15) Uani 1 1 d .
O7 O 0.8735(6) 1.1464(3) 0.6065(6) 0.0699(17) Uani 1 1 d .
O8 O 0.3256(7) 1.1650(3) 0.4699(6) 0.0734(18) Uani 1 1 d .
O9 O 0.7136(6) 0.89798(19) 0.6638(6) 0.0565(14) Uani 1 1 d .
N1 N 0.9671(6) 0.9670(2) 0.7760(5) 0.0380(12) Uani 1 1 d .
N2 N 0.6033(7) 1.2273(2) 0.5640(5) 0.0423(13) Uani 1 1 d .
C1 C 0.9301(8) 1.1061(3) 0.6623(7) 0.0414(15) Uani 1 1 d .
C2 C 1.1001(8) 1.1051(3) 0.7394(7) 0.0416(16) Uani 1 1 d .
H2A H 1.1649 1.0838 0.6965 0.050 Uiso 1 1 calc R
H2B H 1.1019 1.0900 0.8221 0.050 Uiso 1 1 calc R
C3 C 1.1740(9) 1.1577(3) 0.7586(7) 0.0504(19) Uani 1 1 d .
H3A H 1.2880 1.1544 0.7985 0.061 Uiso 1 1 calc R
H3B H 1.1654 1.1735 0.6757 0.061 Uiso 1 1 calc R
C4 C 1.0965(11) 1.1925(3) 0.8398(9) 0.075(3) Uani 1 1 d .
H4A H 1.1448 1.1870 0.9296 0.090 Uiso 1 1 calc R
H4B H 0.9817 1.1854 0.8252 0.090 Uiso 1 1 calc R
C5 C 1.1238(13) 1.2489(4) 0.8021(11) 0.084(3) Uani 1 1 d .
H5A H 1.2380 1.2568 0.8292 0.101 Uiso 1 1 calc R
H5B H 1.0938 1.2519 0.7098 0.101 Uiso 1 1 calc R
C6 C 1.0340(11) 1.2859(3) 0.8563(10) 0.073(3) Uani 1 1 d .
H6A H 1.0579 1.2809 0.9481 0.088 Uiso 1 1 calc R
H6B H 0.9197 1.2792 0.8242 0.088 Uiso 1 1 calc R
C7 C 1.0658(8) 1.3405(3) 0.8303(8) 0.0508(18) Uani 1 1 d .
H7A H 0.9940 1.3615 0.8668 0.061 Uiso 1 1 calc R
H7B H 1.0380 1.3457 0.7386 0.061 Uiso 1 1 calc R
C8 C 0.2362(9) 1.1413(3) 0.3809(7) 0.0431(16) Uani 1 1 d .
C9 C 1.2534(8) 0.9564(3) 0.8033(7) 0.0432(16) Uani 1 1 d .
H9 H 1.3436 0.9591 0.7683 0.052 Uiso 1 1 calc R
C10 C 1.1033(8) 0.9697(3) 0.7324(6) 0.0453(17) Uani 1 1 d .
H10 H 1.0954 0.9813 0.6494 0.054 Uiso 1 1 calc R
C11 C 0.9835(8) 0.9499(3) 0.8950(6) 0.0466(18) Uani 1 1 d .
H11 H 0.8912 0.9474 0.9275 0.056 Uiso 1 1 calc R
C12 C 1.1286(8) 0.9359(3) 0.9721(6) 0.0459(17) Uani 1 1 d .
H12 H 1.1328 0.9243 1.0546 0.055 Uiso 1 1 calc R
C13 C 1.2696(7) 0.9389(2) 0.9273(6) 0.0341(14) Uani 1 1 d .
C14 C 1.4343(8) 0.9245(2) 1.0083(6) 0.0404(16) Uani 1 1 d .
H14A H 1.4999 0.9551 1.0264 0.048 Uiso 1 1 calc R
H14B H 1.4206 0.9110 1.0891 0.048 Uiso 1 1 calc R
C15 C 1.5233(8) 0.8858(3) 0.9463(7) 0.0392(15) Uani 1 1 d .
H15A H 1.5181 0.8970 0.8595 0.047 Uiso 1 1 calc R
H15B H 1.6362 0.8867 0.9910 0.047 Uiso 1 1 calc R
C16 C 0.5305(7) 1.3315(2) 0.5595(6) 0.0336(14) Uani 1 1 d .
C17 C 0.6275(9) 1.3109(3) 0.4860(7) 0.0469(17) Uani 1 1 d .
H17 H 0.6705 1.3318 0.4320 0.056 Uiso 1 1 calc R
C18 C 0.6613(9) 1.2595(3) 0.4922(8) 0.0512(19) Uani 1 1 d .
H18 H 0.7292 1.2469 0.4427 0.061 Uiso 1 1 calc R
C19 C 0.5094(11) 1.2467(3) 0.6363(7) 0.0522(19) Uani 1 1 d .
H19 H 0.4663 1.2249 0.6882 0.063 Uiso 1 1 calc R
C20 C 0.4743(10) 1.2978(3) 0.6365(7) 0.0502(18) Uani 1 1 d .
H20 H 0.4108 1.3099 0.6902 0.060 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
O1 U1 O2 172.9(2) . .
O1 U1 O5 91.61(19) . 3_676
O2 U1 O5 93.10(19) . 3_676
O1 U1 O5 92.3(2) . .
O2 U1 O5 94.34(19) . .
O5 U1 O5 70.59(17) 3_676 .
O1 U1 O9 86.7(2) . .
O2 U1 O9 89.4(2) . .
O5 U1 O9 74.34(16) 3_676 .
O5 U1 O9 144.87(17) . .
O1 U1 O6 87.5(2) . .
O2 U1 O6 92.1(2) . .
O5 U1 O6 141.43(17) 3_676 .
O5 U1 O6 70.92(17) . .
O9 U1 O6 143.93(19) . .
O1 U1 N1 86.4(2) . .
O2 U1 N1 86.69(19) . .
O5 U1 N1 144.47(17) 3_676 .
O5 U1 N1 144.91(16) . .
O9 U1 N1 70.13(19) . .
O6 U1 N1 73.99(19) . .
O1 U1 U1 92.37(16) . 3_676
O2 U1 U1 94.56(15) . 3_676
O5 U1 U1 35.45(10) 3_676 3_676
O5 U1 U1 35.13(10) . 3_676
O9 U1 U1 109.77(14) . 3_676
O6 U1 U1 106.03(14) . 3_676
N1 U1 U1 178.74(12) . 3_676
O1 U1 U2 97.52(16) . .
O2 U1 U2 87.12(15) . .
O5 U1 U2 97.89(10) 3_676 .
O5 U1 U2 27.94(10) . .
O9 U1 U2 171.32(12) . .
O6 U1 U2 44.28(13) . .
N1 U1 U2 117.56(13) . .
U1 U1 U2 62.641(7) 3_676 .
O1 U1 U2 84.85(16) . 3_676
O2 U1 U2 97.13(15) . 3_676
O5 U1 U2 25.84(10) 3_676 3_676
O5 U1 U2 95.77(10) . 3_676
O9 U1 U2 49.14(14) . 3_676
O6 U1 U2 164.41(15) . 3_676
N1 U1 U2 118.95(13) . 3_676
U1 U1 U2 60.830(7) 3_676 3_676
U2 U1 U2 123.471(6) . 3_676
O4 U2 O3 173.0(2) . .
O4 U2 O5 93.4(2) . .
O3 U2 O5 93.41(19) . .
O4 U2 O8 85.7(2) . .
O3 U2 O8 94.1(2) . .
O5 U2 O8 101.34(19) . .
O4 U2 O7 92.2(2) . .
O3 U2 O7 84.1(2) . .
O5 U2 O7 113.0(2) . .
O8 U2 O7 145.6(2) . .
O4 U2 N2 84.2(2) . .
O3 U2 N2 89.2(2) . .
O5 U2 N2 170.80(18) . .
O8 U2 N2 69.7(2) . .
O7 U2 N2 76.0(2) . .
O4 U2 O6 79.2(2) . .
O3 U2 O6 102.5(2) . .
O5 U2 O6 67.09(15) . .
O8 U2 O6 160.1(2) . .
O7 U2 O6 48.85(18) . .
N2 U2 O6 120.90(17) . .
O4 U2 C1 83.3(2) . .
O3 U2 C1 95.4(2) . .
O5 U2 C1 91.06(18) . .
O8 U2 C1 163.90(19) . .
O7 U2 C1 24.20(19) . .
N2 U2 C1 97.47(19) . .
O6 U2 C1 24.83(17) . .
O4 U2 U1 79.96(16) . .
O3 U2 U1 105.62(16) . .
O5 U2 U1 29.78(11) . .
O8 U2 U1 126.05(17) . .
O7 U2 U1 87.01(15) . .
N2 U2 U1 156.25(13) . .
O6 U2 U1 38.57(10) . .
C1 U2 U1 63.33(14) . .
O4 U2 U1 98.58(18) . 3_676
O3 U2 U1 88.06(15) . 3_676
O5 U2 U1 27.29(11) . 3_676
O8 U2 U1 75.06(15) . 3_676
O7 U2 U1 138.88(16) . 3_676
N2 U2 U1 144.31(13) . 3_676
O6 U2 U1 94.37(10) . 3_676
C1 U2 U1 118.22(14) . 3_676
U1 U2 U1 56.529(7) . 3_676
U2 O5 U1 126.88(19) . 3_676
U2 O5 U1 122.28(18) . .
U1 O5 U1 109.41(17) 3_676 .
C1 O6 U1 173.2(5) . .
C1 O6 U2 87.5(4) . .
U1 O6 U2 97.16(17) . .
C1 O7 U2 104.4(4) . .
C8 O8 U2 112.6(5) . .
C8 O9 U1 137.6(5) 3_676 .
C11 N1 C10 116.2(6) . .
C11 N1 U1 125.4(4) . .
C10 N1 U1 118.0(4) . .
C18 N2 C19 116.8(6) . .
C18 N2 U2 124.3(5) . .
C19 N2 U2 116.6(4) . .
O6 C1 O7 118.4(6) . .
O6 C1 C2 121.8(7) . .
O7 C1 C2 119.8(6) . .
O6 C1 U2 67.6(4) . .
O7 C1 U2 51.4(3) . .
C2 C1 U2 168.5(5) . .
C1 C2 C3 112.3(6) . .
C1 C2 H2A 109.2 . .
C3 C2 H2A 109.2 . .
C1 C2 H2B 109.2 . .
C3 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
C4 C3 C2 114.1(7) . .
C4 C3 H3A 108.7 . .
C2 C3 H3A 108.7 . .
C4 C3 H3B 108.7 . .
C2 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
C3 C4 C5 108.2(8) . .
C3 C4 H4A 110.1 . .
C5 C4 H4A 110.1 . .
C3 C4 H4B 110.1 . .
C5 C4 H4B 110.1 . .
H4A C4 H4B 108.4 . .
C6 C5 C4 114.2(8) . .
C6 C5 H5A 108.7 . .
C4 C5 H5A 108.7 . .
C6 C5 H5B 108.7 . .
C4 C5 H5B 108.7 . .
H5A C5 H5B 107.6 . .
C5 C6 C7 115.9(8) . .
C5 C6 H6A 108.3 . .
C7 C6 H6A 108.3 . .
C5 C6 H6B 108.3 . .
C7 C6 H6B 108.3 . .
H6A C6 H6B 107.4 . .
C6 C7 C8 115.9(7) . 4_686
C6 C7 H7A 108.3 . .
C8 C7 H7A 108.3 4_686 .
C6 C7 H7B 108.3 . .
C8 C7 H7B 108.3 4_686 .
H7A C7 H7B 107.4 . .
O8 C8 O9 120.3(7) . 3_676
O8 C8 C7 119.3(7) . 4_485
O9 C8 C7 120.5(7) 3_676 4_485
C10 C9 C13 119.7(6) . .
C10 C9 H9 120.2 . .
C13 C9 H9 120.2 . .
N1 C10 C9 123.8(6) . .
N1 C10 H10 118.1 . .
C9 C10 H10 118.1 . .
N1 C11 C12 123.7(6) . .
N1 C11 H11 118.2 . .
C12 C11 H11 118.2 . .
C11 C12 C13 120.1(6) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C9 C13 C12 116.5(6) . .
C9 C13 C14 120.8(6) . .
C12 C13 C14 122.7(6) . .
C15 C14 C13 113.8(5) . .
C15 C14 H14A 108.8 . .
C13 C14 H14A 108.8 . .
C15 C14 H14B 108.8 . .
C13 C14 H14B 108.8 . .
H14A C14 H14B 107.7 . .
C16 C15 C14 118.8(6) 2_746 .
C16 C15 H15A 107.6 2_746 .
C14 C15 H15A 107.6 . .
C16 C15 H15B 107.6 2_746 .
C14 C15 H15B 107.6 . .
H15A C15 H15B 107.1 . .
C20 C16 C17 115.5(6) . .
C20 C16 C15 119.7(6) . 2_756
C17 C16 C15 124.6(6) . 2_756
C16 C17 C18 120.1(7) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
N2 C18 C17 123.8(7) . .
N2 C18 H18 118.1 . .
C17 C18 H18 118.1 . .
N2 C19 C20 122.0(7) . .
N2 C19 H19 119.0 . .
C20 C19 H19 119.0 . .
C16 C20 C19 121.6(7) . .
C16 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.771(4) .
U1 O2 1.773(4) .
U1 O5 2.278(4) 3_676
U1 O5 2.296(4) .
U1 O9 2.373(5) .
U1 O6 2.455(5) .
U1 N1 2.601(5) .
U1 U1 3.7332(4) 3_676
U1 U2 3.9077(3) .
U1 U2 3.9748(3) 3_676
U2 O4 1.773(5) .
U2 O3 1.777(5) .
U2 O5 2.165(4) .
U2 O8 2.394(6) .
U2 O7 2.397(5) .
U2 N2 2.605(5) .
U2 O6 2.750(6) .
U2 C1 2.970(7) .
U2 U1 3.9748(3) 3_676
O5 U1 2.278(4) 3_676
O6 C1 1.248(8) .
O7 C1 1.257(9) .
O8 C8 1.244(9) .
O9 C8 1.253(9) 3_676
N1 C11 1.333(8) .
N1 C10 1.344(8) .
N2 C18 1.313(9) .
N2 C19 1.334(9) .
C1 C2 1.493(9) .
C2 C3 1.513(9) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.512(12) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.566(13) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.436(13) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.495(11) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.504(10) 4_686
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 O9 1.253(9) 3_676
C8 C7 1.504(10) 4_485
C9 C10 1.374(9) .
C9 C13 1.386(9) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.371(9) .
C11 H11 0.9300 .
C12 C13 1.391(9) .
C12 H12 0.9300 .
C13 C14 1.519(8) .
C14 C15 1.508(9) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.494(9) 2_746
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C20 1.369(9) .
C16 C17 1.374(9) .
C16 C15 1.494(9) 2_756
C17 C18 1.378(10) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.376(10) .
C19 H19 0.9300 .
C20 H20 0.9300 .
