#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:05:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180168 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/64/7106440.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_7106440
loop_
_publ_author_name
N.P.Deifel
C.L.Cahill
_publ_section_title
;
 Combining coordination and supramolecular chemistry for the formation of
 uranyl-organic hybrid materials
;
_journal_name_full               Chem.Commun.
_journal_page_first              6114
_journal_paper_doi               10.1039/c1cc11116g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C28 H20 Cl4 O14 U2'
_chemical_formula_weight         1198.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   8.5222(9)
_cell_length_b                   10.2842(11)
_cell_length_c                   37.821(4)
_cell_measurement_reflns_used    9606
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.540
_cell_measurement_theta_min      6.302
_cell_volume                     3314.8(6)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2005)'
_computing_data_collection       'APEX II (Bruker AXS, 2005)'
_computing_data_reduction        'SAINTPLUS (Bruker AXS, 2005)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and 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  0.0823
_diffrn_reflns_av_sigmaI/netI    0.0336
_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       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            50125
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    10.149
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.232
_refine_diff_density_min         -1.852
_refine_diff_density_rms         0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.315
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.315
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0371
_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)+(0.0462P)²+20.5316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                2811
_reflns_number_total             3383
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1cc11116g.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7106440
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.94964(3) 0.28127(3) 0.464107(8) 0.01115(12) Uani 1 1 d . . .
Cl2 Cl 0.8231(4) 0.0014(3) 0.24745(6) 0.0410(7) Uani 1 1 d . . .
Cl1 Cl 1.1285(3) 0.8080(2) 0.30618(6) 0.0308(6) Uani 1 1 d . . .
O3 O 0.8505(7) 0.0913(5) 0.49650(15) 0.0172(13) Uani 1 1 d . . .
O2 O 1.1314(7) 0.1982(5) 0.46368(15) 0.0143(12) Uani 1 1 d . . .
O1 O 0.7705(7) 0.3684(6) 0.46468(14) 0.0160(12) Uani 1 1 d . . .
O7 O 0.8414(7) 0.1318(6) 0.42090(15) 0.0185(13) Uani 1 1 d . . .
O6 O 0.9624(8) 0.3048(6) 0.40105(16) 0.0176(13) Uani 1 1 d . . .
O5 O 1.0913(7) 0.4723(6) 0.45725(15) 0.0161(13) Uani 1 1 d . . .
O4 O 0.9860(7) 0.3333(6) 0.52388(16) 0.0167(13) Uani 1 1 d . . .
C8 C 0.8924(10) 0.1971(8) 0.3953(2) 0.0152(18) Uani 1 1 d . . .
C9 C 0.8672(10) 0.1534(9) 0.3579(2) 0.0166(18) Uani 1 1 d . . .
C10 C 0.7578(11) 0.0574(8) 0.3504(2) 0.0186(19) Uani 1 1 d . . .
H3 H 0.6959 0.0223 0.3682 0.022 Uiso 1 1 calc R . .
C11 C 0.7425(12) 0.0148(10) 0.3157(2) 0.029(2) Uani 1 1 d . . .
H4 H 0.6672 -0.0471 0.3101 0.035 Uiso 1 1 calc R . .
C12 C 0.8386(13) 0.0641(9) 0.2898(2) 0.025(2) Uani 1 1 d . . .
C13 C 0.9441(12) 0.1597(10) 0.2965(2) 0.025(2) Uani 1 1 d . . .
H6 H 1.0058 0.1939 0.2785 0.030 Uiso 1 1 calc R . .
C14 C 0.9577(10) 0.2055(8) 0.3311(2) 0.0157(18) Uani 1 1 d . . .
H7 H 1.0285 0.2718 0.3361 0.019 Uiso 1 1 calc R . .
C1 C 1.0602(9) 0.5925(8) 0.4521(2) 0.0111(16) Uani 1 1 d . . .
C2 C 1.0761(9) 0.6459(7) 0.4151(2) 0.0106(16) Uani 1 1 d . . .
C3 C 1.1440(10) 0.5690(8) 0.3889(2) 0.0146(17) Uani 1 1 d . . .
H10 H 1.1786 0.4853 0.3940 0.018 Uiso 1 1 calc R . .
C4 C 1.1591(11) 0.6189(9) 0.3551(2) 0.0197(19) Uani 1 1 d . . .
H11 H 1.2019 0.5684 0.3371 0.024 Uiso 1 1 calc R . .
C5 C 1.1098(11) 0.7446(9) 0.3483(2) 0.0191(19) Uani 1 1 d . . .
C6 C 1.0451(10) 0.8236(9) 0.3749(3) 0.020(2) Uani 1 1 d . . .
H13 H 1.0145 0.9087 0.3702 0.024 Uiso 1 1 calc R . .
C7 C 1.0285(10) 0.7709(8) 0.4082(2) 0.0144(18) Uani 1 1 d . . .
H14 H 0.9846 0.8206 0.4262 0.017 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 178.5(3) . . ?
O2 U1 O5 87.3(2) . . ?
O1 U1 O5 91.2(2) . . ?
O2 U1 O4 90.2(2) . . ?
O1 U1 O4 89.2(2) . . ?
O5 U1 O4 81.1(2) . . ?
O2 U1 O6 90.0(2) . . ?
O1 U1 O6 90.0(2) . . ?
O5 U1 O6 77.3(2) . . ?
O4 U1 O6 158.4(2) . . ?
O2 U1 O7 91.2(2) . . ?
O1 U1 O7 90.1(2) . . ?
O5 U1 O7 131.2(2) . . ?
O4 U1 O7 147.7(2) . . ?
O6 U1 O7 53.9(2) . . ?
O2 U1 O3 85.5(2) . . ?
O1 U1 O3 95.7(2) . . ?
O5 U1 O3 155.3(2) . . ?
O4 U1 O3 75.3(2) . . ?
O6 U1 O3 126.3(2) . . ?
O7 U1 O3 72.6(2) . . ?
O2 U1 C8 89.7(3) . . ?
O1 U1 C8 91.0(3) . . ?
O5 U1 C8 104.5(2) . . ?
O4 U1 C8 174.4(2) . . ?
O6 U1 C8 27.2(2) . . ?
O7 U1 C8 26.8(2) . . ?
O3 U1 C8 99.1(2) . . ?
C8 O7 U1 92.8(5) . . ?
C8 O6 U1 93.5(5) . . ?
C1 O5 U1 136.6(5) . . ?
C1 O4 U1 143.0(6) 5_766 . ?
O7 C8 O6 119.5(8) . . ?
O7 C8 C9 121.2(8) . . ?
O6 C8 C9 119.3(8) . . ?
O7 C8 U1 60.4(4) . . ?
O6 C8 U1 59.3(4) . . ?
C9 C8 U1 178.0(6) . . ?
C14 C9 C10 120.0(8) . . ?
C14 C9 C8 119.7(8) . . ?
C10 C9 C8 120.2(8) . . ?
C11 C10 C9 118.8(9) . . ?
C12 C11 C10 120.0(9) . . ?
C13 C12 C11 122.0(9) . . ?
C13 C12 Cl2 119.5(8) . . ?
C11 C12 Cl2 118.5(8) . . ?
C12 C13 C14 118.3(9) . . ?
C9 C14 C13 120.7(8) . . ?
O4 C1 O5 123.0(8) 5_766 . ?
O4 C1 C2 118.6(7) 5_766 . ?
O5 C1 C2 118.3(7) . . ?
C7 C2 C3 121.2(8) . . ?
C7 C2 C1 119.4(7) . . ?
C3 C2 C1 119.4(7) . . ?
C4 C3 C2 119.1(8) . . ?
C3 C4 C5 119.3(8) . . ?
C4 C5 C6 121.9(8) . . ?
C4 C5 Cl1 119.7(7) . . ?
C6 C5 Cl1 118.5(7) . . ?
C7 C6 C5 117.8(8) . . ?
C2 C7 C6 120.8(8) . . ?
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 1.769(6) . ?
U1 O1 1.770(6) . ?
U1 O5 2.321(6) . ?
U1 O4 2.344(6) . ?
U1 O6 2.400(6) . ?
U1 O7 2.425(6) . ?
U1 O3 2.456(6) . ?
U1 C8 2.787(8) . ?
Cl2 C12 1.733(9) . ?
Cl1 C5 1.731(9) . ?
O7 C8 1.257(10) . ?
O6 C8 1.276(10) . ?
O5 C1 1.279(10) . ?
O4 C1 1.249(10) 5_766 ?
C8 C9 1.499(11) . ?
C9 C14 1.383(12) . ?
C9 C10 1.387(12) . ?
C10 C11 1.386(13) . ?
C11 C12 1.374(14) . ?
C12 C13 1.356(14) . ?
C13 C14 1.395(13) . ?
C1 O4 1.249(10) 5_766 ?
C1 C2 1.509(11) . ?
C2 C7 1.372(11) . ?
C2 C3 1.396(11) . ?
C3 C4 1.382(11) . ?
C4 C5 1.383(13) . ?
C5 C6 1.405(13) . ?
C6 C7 1.380(12) . ?
