#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/15/8101574.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_8101574
loop_
_publ_author_name
'Cherfa, Samy'
'Pecaut, Jacques'
'Nierlich, Martine'
_publ_section_title
;
Crystal structure of octyl(phenyl)-N,N-diisobutylcarbamoylmethylphosphine 
dioxouranium nitrate, C₄₈H₈₄N₆O₂₀P₂U₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              523
_journal_page_last               525
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C48 H84 N6 O20 P2 U2'
_chemical_formula_weight         1603.21
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7821(3)
_cell_length_b                   10.6352(2)
_cell_length_c                   31.4217(4)
_cell_measurement_temperature    243(2)
_cell_volume                     6610.7(2)
_diffrn_ambient_temperature      243(2)
_exptl_crystal_density_diffrn    1.611
_refine_diff_density_rms         0.159
_refine_ls_R_factor_obs          0.0623
_refine_ls_wR_factor_obs         0.1480
_cod_database_code               8101574
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
U1 U 0.484474(8) 0.253126(12) 0.140191(5) 0.05610(4) Uani 1 d . .
U2 U 0.279351(7) 0.764272(10) 0.269739(4) 0.05885(4) Uani 1 d . .
P1 P 0.30974(6) 0.27129(11) 0.17741(4) 0.0705(4) Uani 1 d . .
P2 P 0.45350(5) 0.75705(9) 0.23126(4) 0.0576(3) Uani 1 d . .
O1 O 0.48218(14) 0.3992(3) 0.11520(11) 0.0897(11) Uani 1 d . .
O2 O 0.4916(2) 0.1046(2) 0.16439(10) 0.0842(11) Uani 1 d . .
O3 O 0.26167(13) 0.6191(2) 0.24893(11) 0.0877(12) Uani 1 d . .
O4 O 0.29624(14) 0.9154(3) 0.29246(10) 0.0870(11) Uani 1 d . .
O10 O 0.38768(14) 0.2946(3) 0.17938(10) 0.0918(11) Uani 1 d . .
O11 O 0.38826(12) 0.1939(3) 0.09894(9) 0.0878(11) Uani 1 d . .
O20 O 0.37905(12) 0.7758(2) 0.22714(8) 0.0593(8) Uani 1 d . .
O21 O 0.37316(14) 0.6785(3) 0.30729(9) 0.0910(11) Uani 1 d . .
O30 O 0.6056(2) 0.1113(4) 0.04284(12) 0.157(2) Uani 1 d . .
O31 O 0.50793(15) 0.1495(3) 0.06905(11) 0.1003(13) Uani 1 d . .
O32 O 0.59284(14) 0.2140(3) 0.10254(9) 0.0839(10) Uani 1 d . .
O40 O 0.60296(14) 0.3973(3) 0.24086(11) 0.0963(12) Uani 1 d . .
O41 O 0.59525(13) 0.3153(2) 0.17649(9) 0.0863(10) Uani 1 d . .
O42 O 0.50359(13) 0.3669(2) 0.20992(10) 0.0759(10) Uani 1 d . .
O50 O 0.1613(2) 0.6864(5) 0.37568(14) 0.217(2) Uani 1 d . .
O51 O 0.2578(2) 0.6836(4) 0.34441(12) 0.1342(14) Uani 1 d . .
O52 O 0.1690(2) 0.7590(3) 0.30887(13) 0.117(2) Uani 1 d . .
O60 O 0.16490(14) 0.9264(3) 0.17079(11) 0.0956(12) Uani 1 d . .
O61 O 0.17269(11) 0.8368(2) 0.23420(10) 0.0784(10) Uani 1 d . .
O62 O 0.26294(12) 0.8798(3) 0.19978(10) 0.0741(10) Uani 1 d . .
N1 N 0.2933(2) 0.1815(3) 0.05962(11) 0.0720(12) Uani 1 d . .
N2 N 0.4654(2) 0.6420(3) 0.34688(11) 0.0752(13) Uani 1 d . .
N3 N 0.5706(2) 0.1613(4) 0.07167(12) 0.0934(14) Uani 1 d . .
N4 N 0.5695(2) 0.3578(3) 0.21045(12) 0.0806(14) Uani 1 d . .
N5 N 0.1943(2) 0.7038(5) 0.3436(2) 0.128(2) Uani 1 d . .
N6 N 0.19613(15) 0.8816(3) 0.20053(12) 0.0682(12) Uani 1 d . .
C1 C 0.2704(2) 0.4145(4) 0.15981(14) 0.0707(15) Uani 1 d . .
C2 C 0.2002(2) 0.4281(4) 0.1624(2) 0.088(2) Uani 1 d . .
C3 C 0.1660(2) 0.5371(5) 0.1476(2) 0.122(2) Uani 1 d . .
C4 C 0.2059(2) 0.6394(5) 0.1294(2) 0.118(2) Uani 1 d . .
C5 C 0.2760(3) 0.6252(5) 0.1283(2) 0.142(3) Uani 1 d . .
C6 C 0.3099(2) 0.5108(5) 0.1440(2) 0.110(2) Uani 1 d . .
C7 C 0.2778(3) 0.2180(5) 0.2277(2) 0.096(2) Uani 1 d . .
C8 C 0.2989(3) 0.2994(5) 0.2631(2) 0.102(2) Uani 1 d . .
C9 C 0.2773(3) 0.2550(4) 0.3036(2) 0.095(2) Uani 1 d . .
C10 C 0.3023(4) 0.3366(7) 0.3400(2) 0.154(3) Uani 1 d . .
C11 C 0.2862(4) 0.3002(8) 0.3754(2) 0.167(3) Uani 1 d . .
C12 C 0.3173(7) 0.2549(8) 0.4114(3) 0.236(6) Uani 1 d . .
C13 C 0.3211(6) 0.2334(6) 0.4538(3) 0.189(5) Uani 1 d . .
C14 C 0.3314(4) 0.1518(7) 0.4726(3) 0.180(4) Uani 1 d . .
C15 C 0.2895(2) 0.1525(4) 0.13957(12) 0.0628(13) Uani 1 d . .
C16 C 0.3201(2) 0.1715(4) 0.09873(14) 0.076(2) Uani 1 d . .
C17 C 0.3381(3) 0.2035(5) 0.0238(2) 0.097(2) Uani 1 d . .
C18 C 0.3535(3) 0.3525(5) 0.0199(2) 0.115(2) Uani 1 d . .
C19 C 0.4116(4) 0.3510(8) -0.0216(2) 0.175(4) Uani 1 d . .
C20 C 0.3017(4) 0.4270(7) 0.0082(2) 0.171(3) Uani 1 d . .
C21 C 0.2205(2) 0.1566(5) 0.0542(2) 0.095(2) Uani 1 d . .
C22 C 0.2078(3) 0.0277(5) 0.0361(2) 0.105(2) Uani 1 d . .
C23 C 0.1240(3) 0.0188(6) 0.0318(2) 0.145(3) Uani 1 d . .
C24 C 0.2342(3) -0.0713(5) 0.0664(2) 0.123(3) Uani 1 d . .
C25 C 0.4963(2) 0.8973(4) 0.24839(14) 0.0703(15) Uani 1 d . .
C26 C 0.5652(2) 0.9001(4) 0.2532(2) 0.107(2) Uani 1 d . .
C27 C 0.5964(2) 1.0101(5) 0.2671(2) 0.130(2) Uani 1 d . .
C28 C 0.5647(2) 1.1070(4) 0.2795(2) 0.099(2) Uani 1 d . .
C29 C 0.4881(2) 1.1088(4) 0.2762(2) 0.105(2) Uani 1 d . .
C30 C 0.4580(2) 0.9982(4) 0.2606(2) 0.086(2) Uani 1 d . .
C31 C 0.4888(2) 0.7077(4) 0.18044(14) 0.0698(15) Uani 1 d . .
C32 C 0.4684(2) 0.7858(5) 0.1435(2) 0.088(2) Uani 1 d . .
C33 C 0.4930(4) 0.7383(5) 0.0987(2) 0.111(2) Uani 1 d . .
C34 C 0.4564(3) 0.8101(6) 0.0632(2) 0.121(2) Uani 1 d . .
C35 C 0.4691(5) 0.7640(6) 0.0199(3) 0.182(5) Uani 1 d . .
C36 C 0.4713(4) 0.8518(8) -0.0169(3) 0.189(4) Uani 1 d . .
C37 C 0.4153(4) 0.8689(7) -0.0203(3) 0.175(4) Uani 1 d . .
C38 C 0.3907(4) 0.9266(7) -0.0664(2) 0.175(3) Uani 1 d . .
C39 C 0.4726(2) 0.6278(3) 0.26393(13) 0.0620(13) Uani 1 d . .
C40 C 0.4349(2) 0.6540(4) 0.30945(14) 0.0677(15) Uani 1 d . .
C41 C 0.5379(2) 0.6069(4) 0.35071(15) 0.069(2) Uani 1 d . .
C42 C 0.5476(2) 0.4589(5) 0.3528(2) 0.115(2) Uani 1 d . .
C43 C 0.6277(2) 0.4387(5) 0.3577(2) 0.110(2) Uani 1 d . .
C44 C 0.5112(3) 0.3703(6) 0.3715(3) 0.159(3) Uani 1 d . .
C45 C 0.4269(2) 0.6677(5) 0.38717(15) 0.086(2) Uani 1 d . .
C46 C 0.4256(4) 0.7957(6) 0.3982(2) 0.161(3) Uani 1 d . .
C47 C 0.3876(5) 0.8026(8) 0.4402(3) 0.206(4) Uani 1 d . .
C48 C 0.4519(3) 0.8978(6) 0.3817(2) 0.166(3) Uani 1 d . .
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 O1 1.741(3) . ?
U1 O2 1.759(3) . ?
U1 O10 2.319(3) . ?
U1 O11 2.387(3) . ?
U1 O32 2.484(3) . ?
U1 O42 2.531(3) . ?
U1 O31 2.535(4) . ?
U1 O41 2.557(3) . ?
U1 N3 2.914(4) . ?
U1 N4 2.991(4) . ?
U2 O3 1.713(3) . ?
U2 O4 1.790(3) . ?
U2 O21 2.381(3) . ?
U2 O20 2.387(2) . ?
U2 O61 2.509(3) . ?
U2 O52 2.505(4) . ?
U2 O51 2.534(4) . ?
U2 O62 2.539(3) . ?
U2 N5 2.938(5) . ?
U2 N6 3.000(3) . ?
P1 O10 1.563(3) . ?
P1 C15 1.780(4) . ?
P1 C7 1.795(6) . ?
P1 C1 1.798(4) . ?
P2 O20 1.492(3) . ?
P2 C39 1.757(4) . ?
P2 C25 1.798(4) . ?
P2 C31 1.820(5) . ?
O11 C16 1.368(5) . ?
O21 C40 1.250(5) . ?
O30 N3 1.258(5) . ?
O31 N3 1.248(5) . ?
O32 N3 1.204(5) . ?
O40 N4 1.235(5) . ?
O41 N4 1.266(5) . ?
O42 N4 1.308(4) . ?
O50 N5 1.215(6) . ?
O51 N5 1.273(5) . ?
O52 N5 1.337(6) . ?
O60 N6 1.217(5) . ?
O61 N6 1.250(5) . ?
O62 N6 1.322(4) . ?
N1 C16 1.343(6) . ?
N1 C17 1.452(6) . ?
N1 C21 1.473(6) . ?
N2 C40 1.328(5) . ?
N2 C41 1.487(5) . ?
N2 C45 1.503(6) . ?
C1 C6 1.381(6) . ?
C1 C2 1.399(5) . ?
C2 C3 1.420(7) . ?
C3 C4 1.460(7) . ?
C4 C5 1.395(7) . ?
C5 C6 1.474(7) . ?
C7 C8 1.468(7) . ?
C8 C9 1.424(7) . ?
C9 C10 1.518(9) . ?
C10 C11 1.220(10) . ?
C11 C12 1.373(13) . ?
C12 C13 1.355(13) . ?
C13 C14 1.069(10) . ?
C15 C16 1.433(6) . ?
C17 C18 1.618(7) . ?
C18 C20 1.347(9) . ?
C18 C19 1.736(9) . ?
C21 C22 1.506(7) . ?
C22 C24 1.512(8) . ?
C22 C23 1.666(7) . ?
C25 C30 1.368(6) . ?
C25 C26 1.372(6) . ?
C26 C27 1.392(7) . ?
C27 C28 1.267(6) . ?
C28 C29 1.518(6) . ?
C29 C30 1.407(6) . ?
C31 C32 1.484(7) . ?
C32 C33 1.572(8) . ?
C33 C34 1.533(9) . ?
C34 C35 1.467(10) . ?
C35 C36 1.488(11) . ?
C35 C37 1.994(11) . ?
C36 C37 1.128(10) . ?
C37 C38 1.647(11) . ?
C39 C40 1.636(6) . ?
C41 C42 1.588(7) . ?
C42 C44 1.324(8) . ?
C42 C43 1.606(7) . ?
C45 C46 1.404(8) . ?
C46 C48 1.310(9) . ?
C46 C47 1.522(11) . ?
