#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:12:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179780 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/76/7007651.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_7007651
loop_
_publ_author_name
'Frisch, Mark'
'Cahill, Christopher L.'
_publ_section_title
;
 Synthesis, structure and fluorescent studies of novel uranium
 coordination polymers in the pyridinedicarboxylic acid system.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4679
_journal_page_last               4690
_journal_paper_doi               10.1039/b608187h
_journal_year                    2006
_chemical_formula_moiety         'C7 H3 N O6 U'
_chemical_formula_sum            'C7 H3 N O6 U'
_chemical_formula_weight         435.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4877(10)
_cell_length_b                   6.9699(5)
_cell_length_c                   9.4739(7)
_cell_measurement_reflns_used    2099
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      3.02
_cell_volume                     890.62(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker 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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6335
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    18.233
_exptl_absorpt_correction_T_max  0.482
_exptl_absorpt_correction_T_min  0.280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1994
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0398
_reflns_number_gt                1683
_reflns_number_total             1994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608187h.txt
_cod_data_source_block           pca21
_cod_database_code               7007651
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.079619(12) 0.46240(3) -0.01857(7) 0.01932(7) Uani 1 1 d . . .
O1 O 1.0838(4) 0.6274(10) 0.1221(6) 0.0335(15) Uani 1 1 d . . .
O2 O 1.0793(4) 0.2950(9) -0.1559(5) 0.0438(15) Uani 1 1 d . . .
O3 O 0.9848(4) 0.2424(7) 0.1139(5) 0.0334(13) Uani 1 1 d . . .
O4 O 1.0915(5) 0.7097(12) -0.1838(8) 0.055(2) Uani 1 1 d . . .
O5 O 1.2517(3) 0.5216(7) -0.0563(6) 0.043(2) Uani 1 1 d . . .
O6 O 0.9107(3) 0.5543(7) -0.0577(4) 0.0279(15) Uani 1 1 d . . .
N1 N 1.2045(4) 0.2192(9) 0.1002(6) 0.0246(14) Uani 1 1 d . . .
C1 C 1.1809(5) 0.0734(12) 0.1790(8) 0.032(2) Uani 1 1 d . . .
H1 H 1.1159 0.0634 0.2109 0.039 Uiso 1 1 calc R . .
C2 C 1.2490(11) -0.0700(9) 0.2182(17) 0.027(2) Uani 1 1 d . . .
H2 H 1.2306 -0.1681 0.2794 0.033 Uiso 1 1 calc R . .
C3 C 1.3426(4) -0.0615(10) 0.1642(7) 0.0195(16) Uani 1 1 d . . .
C4 C 1.3684(5) 0.0906(10) 0.0792(6) 0.0171(15) Uani 1 1 d . . .
H4 H 1.4319 0.0993 0.0417 0.021 Uiso 1 1 calc R . .
C5 C 1.2980(5) 0.2310(11) 0.0503(6) 0.0202(16) Uani 1 1 d . . .
C6 C 0.9181(5) 0.2104(10) 0.2017(8) 0.0254(16) Uani 1 1 d . . .
C7 C 0.8228(4) 0.5899(9) -0.0260(16) 0.0209(15) 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
_geom_angle_publ_flag
O2 U1 O1 178.0(3) . . yes
O2 U1 O4 89.6(3) . . ?
O1 U1 O4 91.3(2) . . ?
O2 U1 O3 87.7(2) . . ?
O1 U1 O3 92.3(3) . . ?
O4 U1 O3 151.0(2) . . ?
O2 U1 O5 90.4(2) . . ?
O1 U1 O5 88.2(2) . . ?
O4 U1 O5 72.8(2) . . ?
O3 U1 O5 136.08(17) . . ?
O2 U1 O6 93.5(2) . . ?
O1 U1 O6 88.5(2) . . ?
O4 U1 O6 76.36(19) . . yes
O3 U1 O6 74.95(16) . . yes
O5 U1 O6 148.90(16) . . ?
O2 U1 N1 83.7(2) . . ?
O1 U1 N1 94.4(2) . . ?
O4 U1 N1 135.7(2) . . ?
O3 U1 N1 72.66(17) . . ?
O5 U1 N1 63.53(17) . . yes
O6 U1 N1 147.57(16) . . ?
C6 O3 U1 149.7(5) . . ?
C6 O4 U1 157.1(7) 2_764 . ?
C7 O5 U1 126.6(5) 3_565 . ?
C7 O6 U1 156.8(7) . . ?
C1 N1 C5 118.5(6) . . ?
C1 N1 U1 126.1(4) . . ?
C5 N1 U1 114.1(4) . . ?
N1 C1 C2 123.1(8) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.3(10) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.1(7) . . ?
C2 C3 C6 120.7(7) . 3 ?
C4 C3 C6 120.1(6) . 3 ?
C3 C4 C5 119.1(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.7(6) . . ?
N1 C5 C7 115.7(6) . 3_565 ?
C4 C5 C7 122.4(6) . 3_565 ?
O4 C6 O3 125.9(7) 2_765 . ?
O4 C6 C3 116.9(7) 2_765 3_455 ?
O3 C6 C3 117.2(6) . 3_455 ?
O6 C7 O5 122.8(8) . 3_465 ?
O6 C7 C5 120.0(6) . 3_465 ?
O5 C7 C5 117.2(6) 3_465 3_465 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O2 1.748(5) . yes
U1 O1 1.761(6) . yes
U1 O4 2.334(6) . yes
U1 O3 2.358(5) . yes
U1 O5 2.385(5) . yes
U1 O6 2.395(4) . yes
U1 N1 2.641(6) . yes
O3 C6 1.245(8) . ?
O4 C6 1.227(9) 2_764 ?
O5 C7 1.268(7) 3_565 ?
O6 C7 1.248(7) . ?
N1 C1 1.301(9) . ?
N1 C5 1.350(8) . ?
C1 C2 1.408(14) . ?
C1 H1 0.9300 . ?
C2 C3 1.364(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(9) . ?
C3 C6 1.496(9) 3 ?
C4 C5 1.390(9) . ?
C4 H4 0.9300 . ?
C5 C7 1.481(11) 3_565 ?
C6 O4 1.227(9) 2_765 ?
C6 C3 1.496(9) 3_455 ?
C7 O5 1.268(7) 3_465 ?
C7 C5 1.481(11) 3_465 ?
