#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:32:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180107 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/05/7100596.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_7100596
loop_
_publ_author_name
'Paul Duval'
'Charles L. Barnes'
'Shanmugaperumal Kannan'
_publ_section_title
;
Versatile New Uranyl(VI) Dihalide Complexes Supported
by Tunable Organic Amide Ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512966d
_journal_year                    2005
_chemical_formula_sum            'C24 H50 Br2 N2 O4 U'
_chemical_formula_weight         828.51
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.0300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8340(11)
_cell_length_b                   14.0098(9)
_cell_length_c                   14.4084(9)
_cell_measurement_temperature    173(2)
_cell_volume                     3266.0(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.685
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100596
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
U1A U 0.5000 0.5000 0.0000 0.02566(8) Uani 1 2 d S . .
Br1A Br 0.63332(5) 0.62821(7) 0.02797(6) 0.0653(3) Uani 1 1 d . . .
O1A O 0.5688(3) 0.4108(3) 0.1297(3) 0.0471(13) Uani 1 1 d . . .
N1A N 0.5790(3) 0.3003(4) 0.2459(4) 0.0423(15) Uani 1 1 d . . .
C1A C 0.6106(4) 0.3721(5) 0.2085(4) 0.0327(15) Uani 1 1 d . . .
O2A O 0.4590(3) 0.5688(4) 0.0762(4) 0.0521(14) Uani 1 1 d . . .
C2A C 0.6939(4) 0.4128(5) 0.2542(5) 0.0354(16) Uani 1 1 d . . .
H2A H 0.7208 0.3746 0.3132 0.042 Uiso 1 1 calc R . .
C3A C 0.6850(5) 0.5145(5) 0.2841(5) 0.057(2) Uani 1 1 d . . .
H3A1 H 0.6606 0.5532 0.2266 0.086 Uiso 1 1 calc R . .
H3A2 H 0.7395 0.5401 0.3178 0.086 Uiso 1 1 calc R . .
H3A3 H 0.6490 0.5163 0.3272 0.086 Uiso 1 1 calc R . .
C4A C 0.7477(5) 0.4073(7) 0.1847(6) 0.071(3) Uani 1 1 d . . .
H4A1 H 0.7507 0.3409 0.1644 0.106 Uiso 1 1 calc R . .
H4A2 H 0.8034 0.4304 0.2171 0.106 Uiso 1 1 calc R . .
H4A3 H 0.7234 0.4470 0.1279 0.106 Uiso 1 1 calc R . .
C5A C 0.6234(4) 0.2467(6) 0.3348(5) 0.0462(19) Uani 1 1 d . . .
H5A H 0.5833 0.1970 0.3431 0.055 Uiso 1 1 calc R . .
C6A C 0.6428(5) 0.3052(6) 0.4276(5) 0.057(2) Uani 1 1 d . . .
H6A1 H 0.6913 0.3453 0.4317 0.086 Uiso 1 1 calc R . .
H6A2 H 0.6541 0.2622 0.4833 0.086 Uiso 1 1 calc R . .
H6A3 H 0.5953 0.3458 0.4274 0.086 Uiso 1 1 calc R . .
C7A C 0.6971(5) 0.1905(6) 0.3202(5) 0.058(2) Uani 1 1 d . . .
H7A1 H 0.6783 0.1547 0.2588 0.070 Uiso 1 1 calc R . .
H7A2 H 0.7395 0.2367 0.3129 0.070 Uiso 1 1 calc R . .
C8A C 0.7380(7) 0.1206(9) 0.3993(9) 0.118(4) Uani 1 1 d . . .
H8A1 H 0.7464 0.1514 0.4624 0.177 Uiso 1 1 calc R . .
H8A2 H 0.7915 0.1009 0.3912 0.177 Uiso 1 1 calc R . .
H8A3 H 0.7025 0.0645 0.3955 0.177 Uiso 1 1 calc R . .
C9A C 0.4932(5) 0.2646(7) 0.1958(6) 0.082(4) Uani 1 1 d . . .
H9A H 0.4712 0.3059 0.1377 0.098 Uiso 1 1 calc R . .
C10A C 0.4965(7) 0.1626(8) 0.1593(8) 0.134(6) Uani 1 1 d . . .
H10A H 0.5315 0.1608 0.1151 0.201 Uiso 1 1 calc R . .
H10B H 0.4405 0.1415 0.1252 0.201 Uiso 1 1 calc R . .
H10C H 0.5195 0.1202 0.2142 0.201 Uiso 1 1 calc R . .
C11A C 0.4374(6) 0.2772(10) 0.2591(10) 0.130(6) Uani 1 1 d . . .
H11A H 0.4616 0.2437 0.3209 0.155 Uiso 1 1 calc R . .
H11B H 0.3836 0.2468 0.2277 0.155 Uiso 1 1 calc R . .
C12A C 0.4227(7) 0.3817(13) 0.2802(11) 0.157(7) Uani 1 1 d . . .
H12A H 0.4758 0.4127 0.3101 0.235 Uiso 1 1 calc R . .
H12B H 0.3876 0.3850 0.3243 0.235 Uiso 1 1 calc R . .
H12C H 0.3952 0.4144 0.2197 0.235 Uiso 1 1 calc R . .
U1B U 1.0000 0.5000 0.5000 0.02788(9) Uani 1 2 d S . .
Br1B Br 0.89276(5) 0.34246(6) 0.45347(5) 0.04584(19) Uani 1 1 d . . .
O1B O 1.0633(3) 0.4503(3) 0.3857(3) 0.0393(11) Uani 1 1 d . . .
N1B N 1.0748(3) 0.3558(4) 0.2638(4) 0.0430(15) Uani 1 1 d . . .
C1B C 1.1080(4) 0.4133(5) 0.3368(5) 0.0368(16) Uani 1 1 d . . .
O2B O 0.9314(3) 0.5693(3) 0.4116(3) 0.0409(12) Uani 1 1 d . . .
C2B C 1.1982(4) 0.4425(7) 0.3633(6) 0.058(2) Uani 1 1 d . . .
H2B H 1.2259 0.4070 0.3206 0.070 Uiso 1 1 calc R . .
C3B C 1.2411(5) 0.4185(9) 0.4658(6) 0.096(4) Uani 1 1 d . . .
H3B1 H 1.2171 0.4559 0.5088 0.145 Uiso 1 1 calc R . .
H3B2 H 1.3001 0.4335 0.4792 0.145 Uiso 1 1 calc R . .
H3B3 H 1.2344 0.3503 0.4768 0.145 Uiso 1 1 calc R . .
C4B C 1.2043(6) 0.5501(7) 0.3448(7) 0.079(3) Uani 1 1 d . . .
H4B1 H 1.2626 0.5690 0.3614 0.118 Uiso 1 1 calc R . .
H4B2 H 1.1761 0.5859 0.3849 0.118 Uiso 1 1 calc R . .
H4B3 H 1.1781 0.5639 0.2766 0.118 Uiso 1 1 calc R . .
C5B C 0.9826(4) 0.3383(6) 0.2334(5) 0.051(2) Uani 1 1 d . . .
H5B H 0.9590 0.3761 0.2784 0.061 Uiso 1 1 calc R . .
C6B C 0.9629(6) 0.2348(6) 0.2466(7) 0.081(3) Uani 1 1 d . . .
H6B1 H 0.9032 0.2275 0.2366 0.122 Uiso 1 1 calc R . .
H6B2 H 0.9921 0.2143 0.3121 0.122 Uiso 1 1 calc R . .
H6B3 H 0.9805 0.1955 0.1996 0.122 Uiso 1 1 calc R . .
C7B C 0.9462(5) 0.3798(8) 0.1332(6) 0.072(3) Uani 1 1 d . . .
H7B1 H 0.9752 0.3511 0.0889 0.086 Uiso 1 1 calc R . .
H7B2 H 0.8874 0.3607 0.1104 0.086 Uiso 1 1 calc R . .
C8B C 0.9512(7) 0.4862(8) 0.1264(8) 0.102(4) Uani 1 1 d . . .
H8B1 H 0.9201 0.5158 0.1672 0.152 Uiso 1 1 calc R . .
H8B2 H 0.9276 0.5061 0.0593 0.152 Uiso 1 1 calc R . .
H8B3 H 1.0091 0.5063 0.1484 0.152 Uiso 1 1 calc R . .
C9B C 1.1215(5) 0.3013(6) 0.2071(6) 0.057(2) Uani 1 1 d . . .
H9B H 1.0786 0.2621 0.1610 0.068 Uiso 1 1 calc R . .
C10B C 1.1818(5) 0.2272(7) 0.2688(7) 0.091(4) Uani 1 1 d . . .
H10D H 1.2280 0.2605 0.3134 0.137 Uiso 1 1 calc R . .
H10E H 1.2028 0.1856 0.2264 0.137 Uiso 1 1 calc R . .
H10F H 1.1525 0.1887 0.3057 0.137 Uiso 1 1 calc R . .
C11B C 1.1569(5) 0.3644(7) 0.1433(6) 0.073(3) Uani 1 1 d . . .
H11C H 1.1181 0.4173 0.1174 0.087 Uiso 1 1 calc R . .
H11D H 1.2098 0.3924 0.1817 0.087 Uiso 1 1 calc R . .
C12B C 1.1712(9) 0.3067(11) 0.0610(9) 0.157(6) Uani 1 1 d . . .
H12D H 1.2044 0.2503 0.0867 0.235 Uiso 1 1 calc R . .
H12E H 1.2005 0.3459 0.0247 0.235 Uiso 1 1 calc R . .
H12F H 1.1179 0.2866 0.0181 0.235 Uiso 1 1 calc R . .
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
U1A O2A 1.741(5) 3_665 ?
U1A O2A 1.741(5) . ?
U1A O1A 2.281(4) . ?
U1A O1A 2.281(4) 3_665 ?
U1A Br1A 2.8153(7) . ?
U1A Br1A 2.8153(7) 3_665 ?
O1A C1A 1.279(7) . ?
N1A C1A 1.320(8) . ?
N1A C5A 1.496(8) . ?
N1A C9A 1.510(9) . ?
C1A C2A 1.489(8) . ?
C2A C3A 1.507(10) . ?
C2A C4A 1.526(9) . ?
C5A C6A 1.525(10) . ?
C5A C7A 1.532(11) . ?
C7A C8A 1.515(12) . ?
C9A C11A 1.489(16) . ?
C9A C10A 1.529(15) . ?
C11A C12A 1.530(19) . ?
U1B O2B 1.757(4) 3_766 ?
U1B O2B 1.757(4) . ?
U1B O1B 2.303(4) . ?
U1B O1B 2.303(4) 3_766 ?
U1B Br1B 2.8127(7) . ?
U1B Br1B 2.8127(7) 3_766 ?
O1B C1B 1.274(7) . ?
N1B C1B 1.320(8) . ?
N1B C9B 1.491(8) . ?
N1B C5B 1.512(8) . ?
C1B C2B 1.516(9) . ?
C2B C3B 1.493(11) . ?
C2B C4B 1.540(12) . ?
C5B C6B 1.511(11) . ?
C5B C7B 1.519(11) . ?
C7B C8B 1.497(13) . ?
C9B C11B 1.511(12) . ?
C9B C10B 1.549(11) . ?
C11B C12B 1.508(13) . ?
