#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:05:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180168 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/64/7106442.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_7106442
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 I4 O14 U2'
_chemical_formula_weight         1564.12
_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                 92.429(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.645(2)
_cell_length_b                   8.8687(8)
_cell_length_c                   10.0673(10)
_cell_measurement_reflns_used    7796
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.952
_cell_measurement_theta_min      5.925
_cell_volume                     1841.6(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.928
_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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31246
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.39
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    12.197
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.345
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0360
_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)+(0.0468P)²+1.1616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                4019
_reflns_number_total             5163
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1cc11116g.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7106442
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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.066496(9) 0.46206(2) 0.224734(19) 0.02358(7) Uani 1 1 d . . .
I1 I 0.37634(2) 0.63008(7) -0.27711(5) 0.05933(16) Uani 1 1 d . . .
I2 I 0.48107(3) 0.24537(8) 0.51322(7) 0.0784(2) Uani 1 1 d . . .
O1 O 0.0680(2) 0.2900(5) 0.1352(4) 0.0366(10) Uani 1 1 d . . .
O2 O 0.0648(2) 0.6354(5) 0.3110(4) 0.0357(10) Uani 1 1 d . . .
O3 O 0.0104(2) 0.3509(5) 0.4130(4) 0.0382(10) Uani 1 1 d . . .
O4 O -0.0453(2) 0.4871(5) 0.1731(4) 0.0351(10) Uani 1 1 d . . .
O5 O 0.07594(19) 0.5943(5) 0.0288(4) 0.0344(10) Uani 1 1 d . . .
O6 O 0.1826(2) 0.4799(6) 0.2148(5) 0.0416(11) Uani 1 1 d . . .
O7 O 0.1457(2) 0.3563(6) 0.3840(4) 0.0390(11) Uani 1 1 d . . .
C1 C 0.0878(3) 0.5604(6) -0.0913(6) 0.0286(12) Uani 1 1 d . . .
C2 C 0.1550(3) 0.5797(7) -0.1368(6) 0.0282(12) Uani 1 1 d . . .
C3 C 0.2016(3) 0.6527(7) -0.0548(6) 0.0333(14) Uani 1 1 d . . .
H3 H 0.1904 0.6897 0.0275 0.040 Uiso 1 1 calc R . .
C4 C 0.2646(3) 0.6701(8) -0.0963(7) 0.0408(16) Uani 1 1 d . . .
H4 H 0.2953 0.7207 -0.0429 0.049 Uiso 1 1 calc R . .
C5 C 0.2808(3) 0.6120(9) -0.2163(6) 0.0385(15) Uani 1 1 d . . .
C6 C 0.2353(3) 0.5390(8) -0.2975(7) 0.0405(16) Uani 1 1 d . . .
H6 H 0.2471 0.5000 -0.3788 0.049 Uiso 1 1 calc R . .
C7 C 0.1728(3) 0.5240(8) -0.2586(6) 0.0362(14) Uani 1 1 d . . .
H7 H 0.1421 0.4762 -0.3143 0.043 Uiso 1 1 calc R . .
C8 C 0.1931(3) 0.4025(8) 0.3203(6) 0.0343(13) Uani 1 1 d . . .
C9 C 0.2605(3) 0.3631(7) 0.3640(6) 0.0311(13) Uani 1 1 d . . .
C10 C 0.2724(3) 0.2484(8) 0.4542(7) 0.0421(16) Uani 1 1 d . . .
H10 H 0.2382 0.1955 0.4893 0.051 Uiso 1 1 calc R . .
C11 C 0.3364(4) 0.2127(9) 0.4923(7) 0.0516(19) Uani 1 1 d . . .
H11 H 0.3453 0.1322 0.5494 0.062 Uiso 1 1 calc R . .
C12 C 0.3862(3) 0.2973(9) 0.4448(7) 0.0431(16) Uani 1 1 d . . .
C13 C 0.3749(3) 0.4130(10) 0.3581(8) 0.0501(18) Uani 1 1 d . . .
H13 H 0.4093 0.4693 0.3276 0.060 Uiso 1 1 calc R . .
C14 C 0.3121(3) 0.4460(8) 0.3157(7) 0.0407(15) Uani 1 1 d . . .
H14 H 0.3041 0.5235 0.2549 0.049 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'
I I -0.4742 1.8119 '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 178.9(2) . . ?
O2 U1 O5 88.97(18) . . ?
O1 U1 O5 89.95(18) . . ?
O2 U1 O4 89.21(18) . . ?
O1 U1 O4 90.41(18) . . ?
O5 U1 O4 83.18(15) . . ?
O2 U1 O6 90.23(19) . . ?
O1 U1 O6 89.82(19) . . ?
O5 U1 O6 79.11(15) . . ?
O4 U1 O6 162.28(16) . . ?
O2 U1 O7 92.22(19) . . ?
O1 U1 O7 88.70(18) . . ?
O5 U1 O7 132.90(14) . . ?
O4 U1 O7 143.91(15) . . ?
O6 U1 O7 53.81(15) . . ?
O2 U1 O3 87.14(18) . . ?
O1 U1 O3 93.75(18) . . ?
O5 U1 O3 156.62(15) . . ?
O4 U1 O3 73.73(15) . . ?
O6 U1 O3 123.93(15) . . ?
O7 U1 O3 70.33(14) . . ?
O2 U1 C8 91.91(19) . . ?
O1 U1 C8 88.6(2) . . ?
O5 U1 C8 106.15(17) . . ?
O4 U1 C8 170.62(17) . . ?
O6 U1 C8 27.07(17) . . ?
O7 U1 C8 26.75(16) . . ?
O3 U1 C8 97.02(17) . . ?
C1 O4 U1 140.1(4) 3_565 . ?
C1 O5 U1 135.6(4) . . ?
C8 O6 U1 93.7(4) . . ?
C8 O7 U1 93.1(4) . . ?
O4 C1 O5 123.0(5) 3_565 . ?
O4 C1 C2 118.2(5) 3_565 . ?
O5 C1 C2 118.8(5) . . ?
C7 C2 C3 119.1(6) . . ?
C7 C2 C1 121.1(6) . . ?
C3 C2 C1 119.8(5) . . ?
C4 C3 C2 120.1(6) . . ?
C5 C4 C3 119.3(6) . . ?
C4 C5 C6 121.0(6) . . ?
C4 C5 I1 119.8(5) . . ?
C6 C5 I1 119.2(5) . . ?
C7 C6 C5 120.1(6) . . ?
C6 C7 C2 120.4(6) . . ?
O7 C8 O6 119.3(6) . . ?
O7 C8 C9 120.7(6) . . ?
O6 C8 C9 119.9(6) . . ?
O7 C8 U1 60.1(3) . . ?
O6 C8 U1 59.2(3) . . ?
C9 C8 U1 176.2(4) . . ?
C10 C9 C14 120.0(6) . . ?
C10 C9 C8 120.6(6) . . ?
C14 C9 C8 119.4(6) . . ?
C9 C10 C11 119.2(6) . . ?
C12 C11 C10 119.5(7) . . ?
C13 C12 C11 121.7(6) . . ?
C13 C12 I2 120.5(5) . . ?
C11 C12 I2 117.8(5) . . ?
C12 C13 C14 119.4(7) . . ?
C13 C14 C9 120.0(6) . . ?
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 1.766(4) . ?
U1 O1 1.773(4) . ?
U1 O5 2.310(4) . ?
U1 O4 2.355(4) . ?
U1 O6 2.408(4) . ?
U1 O7 2.429(4) . ?
U1 O3 2.468(4) . ?
U1 C8 2.797(6) . ?
I1 C5 2.097(6) . ?
I2 C12 2.100(6) . ?
O4 C1 1.250(7) 3_565 ?
O5 C1 1.280(7) . ?
O6 C8 1.276(8) . ?
O7 C8 1.261(7) . ?
C1 O4 1.250(7) 3_565 ?
C1 C2 1.490(8) . ?
C2 C7 1.385(8) . ?
C2 C3 1.400(8) . ?
C3 C4 1.391(8) . ?
C4 C5 1.368(9) . ?
C5 C6 1.380(9) . ?
C6 C7 1.371(9) . ?
C8 C9 1.483(8) . ?
C9 C10 1.378(9) . ?
C9 C14 1.399(9) . ?
C10 C11 1.396(9) . ?
C11 C12 1.375(10) . ?
C12 C13 1.360(10) . ?
C13 C14 1.380(10) . ?
