#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:07:42 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180491 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/60/7216064.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_7216064
loop_
_publ_author_name
'Copley, Royston C. B.'
'Deprez, Lucie S.'
'Lewis, Thomas C.'
'Price, Sarah L.'
_publ_section_title
;
 Computational prediction and X-ray determination of the crystal
 structures of 3-oxauracil and 5-hydroxyuracil---an informal blind test
;
_journal_issue                   69
_journal_name_full               CrystEngComm
_journal_page_first              421
_journal_paper_doi               10.1039/b504756k
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C4 H3 N O3, H2 O'
_chemical_formula_sum            'C4 H5 N O4'
_chemical_formula_weight         131.09
_chemical_name_common            '3-Oxauracil monohydrate'
_chemical_name_systematic
;
3-Oxauracil monohydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_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                   14.4737(3)
_cell_length_b                   6.00300(10)
_cell_length_c                   6.36260(10)
_cell_measurement_temperature    150(2)
_cell_volume                     552.818(17)
_computing_cell_refinement       'SMART V5.604 [NT] (Bruker, 2000)'
_computing_data_collection       'SMART V5.604 [NT] (Bruker, 2000)'
_computing_data_reduction        'SAINT+ V6.02A [NT] (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL V5.10 UNIX (Bruker, 1997)'
_computing_publication_material  'SHELXTL V6.10 UNIX (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL V6.10 UNIX (Bruker, 2001)'
_computing_structure_solution    'SHELXTL V6.10 UNIX (Bruker, 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker AXS SMART 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_collimation    '0.8 mm double-pinhole'
_diffrn_radiation_monochromator  'graphite - parallel geometry'
_diffrn_radiation_source         'normal focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0088
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4664
_diffrn_reflns_theta_full        72.78
_diffrn_reflns_theta_max         72.78
_diffrn_reflns_theta_min         6.11
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  0.8639
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0298
_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)+(0.0620P)²+0.0637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                593
_reflns_number_total             596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b504756k.txt
_cod_data_source_block           3oxauracilmonohydrate
_cod_database_code               7216064
#BEGIN Tags that were not found in dictionaries:
_computing_data_merging          'SHELXTL V6.10 UNIX (Bruker, 2001)'
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.29810(7) 0.2500 0.12634(17) 0.0220(3) Uani 1 2 d S
H1 H 0.2563(14) 0.2500 0.035(3) 0.032(4) Uiso 1 2 d S
C2 C 0.26795(8) 0.2500 0.32735(19) 0.0215(3) Uani 1 2 d S
O3 O 0.33353(5) 0.2500 0.48092(13) 0.0220(3) Uani 1 2 d S
C4 C 0.42863(8) 0.2500 0.4419(2) 0.0224(3) Uani 1 2 d S
C5 C 0.45590(8) 0.2500 0.2256(2) 0.0247(3) Uani 1 2 d S
H5 H 0.5195(13) 0.2500 0.198(3) 0.028(4) Uiso 1 2 d S
C6 C 0.39028(9) 0.2500 0.0766(2) 0.0237(3) Uani 1 2 d S
H6 H 0.4014(13) 0.2500 -0.073(3) 0.033(5) Uiso 1 2 d S
O7 O 0.18733(6) 0.2500 0.37884(15) 0.0295(3) Uani 1 2 d S
O8 O 0.47658(6) 0.2500 0.59703(15) 0.0286(3) Uani 1 2 d S
O9 O 0.16617(7) 0.2500 0.82028(15) 0.0272(3) Uani 1 2 d S
H9A H 0.1712(14) 0.2500 0.673(4) 0.049(6) Uiso 1 2 d S
H9B H 0.1061(18) 0.2500 0.848(3) 0.048(6) Uiso 1 2 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0213(6) 0.0287(6) 0.0162(6) 0.000 -0.0025(4) 0.000
C2 0.0194(6) 0.0258(6) 0.0193(6) 0.000 0.0000(4) 0.000
O3 0.0192(5) 0.0320(5) 0.0149(5) 0.000 0.0004(3) 0.000
C4 0.0187(6) 0.0257(6) 0.0227(7) 0.000 -0.0003(5) 0.000
C5 0.0201(6) 0.0328(7) 0.0214(7) 0.000 0.0023(5) 0.000
C6 0.0251(7) 0.0280(6) 0.0182(6) 0.000 0.0044(5) 0.000
O7 0.0191(5) 0.0472(6) 0.0221(5) 0.000 -0.0007(3) 0.000
O8 0.0213(5) 0.0436(6) 0.0209(5) 0.000 -0.0033(3) 0.000
O9 0.0205(5) 0.0414(6) 0.0196(5) 0.000 -0.0010(3) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0600
0.00 -1.00 0.00 0.0600
0.00 0.00 1.00 0.0900
0.00 0.00 -1.00 0.0900
1.00 0.00 0.00 0.2100
-1.00 0.00 0.00 0.2100
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2 N1 C6 122.18(11) yes
C2 N1 H1 115.1(14) ?
C6 N1 H1 122.7(14) ?
O7 C2 N1 124.52(12) yes
O7 C2 O3 118.49(11) yes
N1 C2 O3 117.00(10) yes
C2 O3 C4 123.95(9) yes
O8 C4 O3 114.90(11) yes
O8 C4 C5 128.88(11) yes
O3 C4 C5 116.22(11) yes
C6 C5 C4 118.94(11) yes
C6 C5 H5 124.3(12) ?
C4 C5 H5 116.8(12) ?
C5 C6 N1 121.71(12) yes
C5 C6 H6 125.4(11) ?
N1 C6 H6 112.9(12) ?
H9A O9 H9B 105.7(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C2 1.3513(16) yes
N1 C6 1.3713(16) yes
N1 H1 0.84(2) ?
C2 O7 1.2121(15) yes
C2 O3 1.3622(14) yes
O3 C4 1.3986(14) yes
C4 O8 1.2065(16) yes
C4 C5 1.4321(19) yes
C5 C6 1.3418(19) yes
C5 H5 0.936(18) ?
C6 H6 0.97(2) ?
O9 H9A 0.94(2) ?
O9 H9B 0.89(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O9 0.84(2) 1.89(2) 2.7273(14) 178(2) 1_554
O9 H9A O7 0.94(2) 1.88(2) 2.8253(14) 177.3(19) .
O9 H9B O8 0.89(3) 1.91(3) 2.7940(14) 179(2) 6_557
C5 H5 O7 0.936(18) 2.478(18) 3.4149(15) 179.4(16) 6_656
C6 H6 O8 0.97(2) 2.36(2) 3.2970(16) 162.2(16) 1_554
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C6 N1 C2 O7 180.0 yes
C6 N1 C2 O3 0.0 yes
O7 C2 O3 C4 180.0 yes
N1 C2 O3 C4 0.0 yes
C2 O3 C4 O8 180.0 yes
C2 O3 C4 C5 0.0 yes
O8 C4 C5 C6 180.0 yes
O3 C4 C5 C6 0.0 yes
C4 C5 C6 N1 0.0 yes
C2 N1 C6 C5 0.0 yes
