#------------------------------------------------------------------------------
#$Date: 2008-02-05 18:26:02 +0200 (Tue, 05 Feb 2008) $
#$Revision: 94 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/4000247.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_4000247
_journal_name_full 'Chemistry of Materials'
_journal_year    2003
_chemical_formula_sum             ' C4 H13 N1 O8 P2 U1 '
_chemical_formula_moiety          ' C4 H13 N1 O8 P2 U1 '
_symmetry_cell_setting            'Monoclinic '
_symmetry_space_group_name_H-M    'P 1 21/a 1 '
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
 '-x+1/2,y+1/2,-z'
 'x+1/2,-y+1/2,z'
_cell_length_a                    10.0682(4)
_cell_angle_alpha                 90
_cell_length_b                    8.9121(3)
_cell_angle_beta                  90.4901(15)
_cell_length_c                    12.9631(7)
_cell_angle_gamma                 90
_cell_volume                        1163.1
_chemical_formula_weight            503.13
_cell_measurement_reflns_used         2276
_cell_measurement_theta_min              5
_cell_measurement_theta_max             27
_cell_measurement_temperature          150
_cell_formula_units_Z                    4
_exptl_crystal_description        ' plate '
_exptl_crystal_colour             ' yellow '
_exptl_crystal_size_min           0.02
_exptl_crystal_size_mid           0.04
_exptl_crystal_size_max           0.20
_exptl_crystal_density_diffrn     2.873
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_F_000              879.152
_exptl_absorpt_coefficient_mu     14.256
_diffrn_measurement_method        \w
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.57
_exptl_absorpt_correction_T_max   0.75
_diffrn_standards_interval_time   0
_diffrn_standards_interval_count  0
_diffrn_standards_number          0
_diffrn_standards_decay_%         0.00
_diffrn_ambient_temperature        150
_diffrn_reflns_number             4756
_reflns_number_total              2631
_diffrn_reflns_av_R_equivalents   0.02
_diffrn_measured_fraction_theta_max 0.986
_reflns_number_gt                 2050
_diffrn_reflns_theta_min          5.11
_diffrn_reflns_theta_max          27.48
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_limit_l_max        16
_reflns_limit_h_min               -13
_reflns_limit_h_max               13
_reflns_limit_k_min               0
_reflns_limit_k_max               11
_reflns_limit_l_min               0
_reflns_limit_l_max               16
_refine_diff_density_min          -1.25
_refine_diff_density_max          1.23
_reflns_threshold_expression      >3.00\s(I)
_refine_ls_number_reflns          2050
_refine_ls_number_parameters      146
_refine_ls_R_factor_gt            0.0254
_refine_ls_wR_factor_ref          0.0560
_refine_ls_goodness_of_fit_ref    0.8658
_refine_ls_shift/su_max           0.000359
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
 4.62     5.17     2.18
;
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength           0.71073
_publ_section_references
;
User-defined structure solution reference
COLLECT Software, Nonius BV 1997-2001)
Otwinowski, Z. & Minor, W. (1996), Processing of X-ray
Diffraction Data Collected in Oscillation Mode. Methods Enzymol.
276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press.
Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper
R.I. (2001) CRYSTALS
Issue 11. Chemical Crystallography Laboratory, OXFORD, UK.
Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical
Crystallography Laboratory, OXFORD, UK.
;
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_occupancy
_atom_site_adp_type
U1 U 0.38757(2) 0.01658(2) 0.230258(19) 0.0074 1.0000 Uani
P2 P 0.12784(16) 0.18761(18) 0.28571(14) 0.0114 1.0000 Uani
P1 P 0.21111(17) -0.33760(18) 0.27215(14) 0.0117 1.0000 Uani
O1 O 0.4055(4) -0.0109(5) 0.3659(3) 0.0141 1.0000 Uani
O7 O 0.1443(4) 0.0299(5) 0.2398(4) 0.0137 1.0000 Uani
O2 O 0.3687(5) 0.0412(5) 0.0943(4) 0.0157 1.0000 Uani
O4 O 0.5317(5) 0.2163(5) 0.2251(4) 0.0148 1.0000 Uani
O6 O 0.2971(5) -0.2293(5) 0.2108(4) 0.0149 1.0000 Uani
O3 O 0.2697(5) 0.2518(5) 0.2836(4) 0.0161 1.0000 Uani
O5 O 0.5907(4) -0.1101(5) 0.2103(4) 0.0134 1.0000 Uani
O8 O 0.3069(5) -0.4695(5) 0.3015(4) 0.0188 1.0000 Uani
N1 N -0.0322(5) -0.0728(6) 0.0955(4) 0.0141 1.0000 Uani
C1 C 0.1573(7) -0.2570(8) 0.3894(5) 0.0171 1.0000 Uani
C2 C 0.0719(8) 0.1719(8) 0.4151(6) 0.0207 1.0000 Uani
C4 C -0.1147(7) 0.0541(8) 0.0570(5) 0.0149 1.0000 Uani
C3 C 0.0316(7) -0.1588(8) 0.0096(6) 0.0165 1.0000 Uani
H1 H 0.1009 -0.3312 0.4272 0.0205 1.0000 Uiso
H2 H 0.2351 -0.2293 0.4330 0.0205 1.0000 Uiso
H3 H 0.1031 -0.1652 0.3742 0.0205 1.0000 Uiso
H4 H 0.0613 0.2736 0.4457 0.0237 1.0000 Uiso
H5 H 0.1389 0.1137 0.4570 0.0237 1.0000 Uiso
H6 H -0.0147 0.1175 0.4163 0.0237 1.0000 Uiso
H11 H -0.1512 0.1117 0.1169 0.0172 1.0000 Uiso
H12 H -0.1908 0.0135 0.0150 0.0172 1.0000 Uiso
H9 H 0.0902 -0.2392 0.0400 0.0184 1.0000 Uiso
H10 H -0.0387 -0.2069 -0.0337 0.0184 1.0000 Uiso
H7 H 0.0406 -0.0604 0.1303 0.0500 1.0000 Uiso
H8 H -0.0813 -0.1346 0.1395 0.0500 1.0000 Uiso
H13 H 0.2837 -0.5739 0.2817 0.0500 1.0000 Uiso