#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/62/2016262.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2016262_Fobs
loop_
_publ_author_name
'Portalone, Gustavo'
'Colapietro, Marcello'
_publ_section_title
;
 An unusual <i>syn</i> conformation of 5-formyluracil stabilized by
 supramolecular interactions
;
_journal_coeditor_code           HJ3051
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o650
_journal_page_last               o654
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.2840
_cell_length_b                   6.7050
_cell_length_c                   12.8300
_exptl_crystal_F_000             288.00
_reflns_d_resolution_high        0.7101
_[local]_cod_data_source_file    hj3051Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 5-Formyluracil'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            65.80
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
4 0 0 4329.46 4283.64 30.15 o
6 0 0 529.61 568.26 6.41 o
8 0 0 63.78 72.95 2.95 o
1 1 0 22.22 28.88 0.62 o
3 1 0 24.67 20.00 0.86 o
5 1 0 6.92 8.51 1.12 o
7 1 0 0.77 2.60 1.24 o
0 2 0 3211.84 2745.55 20.11 o
2 2 0 1393.87 1229.65 10.77 o
4 2 0 193.86 165.86 2.47 o
6 2 0 19.11 15.94 1.38 o
8 2 0 1.69 3.47 1.36 o
1 3 0 2392.48 2683.55 19.89 o
3 3 0 671.77 660.49 5.92 o
5 3 0 101.89 98.85 2.29 o
7 3 0 13.33 11.41 1.43 o
0 4 0 89.07 78.63 1.70 o
2 4 0 65.44 66.23 1.56 o
4 4 0 27.57 31.41 1.51 o
6 4 0 7.41 5.39 1.34 o
1 5 0 367.78 381.02 4.50 o
3 5 0 118.52 125.64 2.58 o
5 5 0 15.23 17.67 1.45 o
7 5 0 0.84 0.96 1.50 o
0 6 0 571.04 549.21 5.40 o
2 6 0 387.16 390.06 4.55 o
4 6 0 131.39 129.54 3.06 o
6 6 0 25.46 25.29 2.12 o
1 7 0 313.17 241.10 4.17 o
3 7 0 172.59 162.42 3.42 o
5 7 0 56.16 46.69 2.36 o
0 8 0 9.13 7.85 1.51 o
2 8 0 5.65 5.30 1.50 o
1 9 0 12.35 13.16 1.67 o
1 1 1 1432.17 1578.50 10.68 o
3 1 1 350.65 331.07 3.49 o
5 1 1 79.04 77.95 2.03 o
7 1 1 18.43 16.09 1.54 o
0 2 1 302.27 295.75 2.64 o
2 2 1 135.62 131.30 1.76 o
4 2 1 11.89 11.03 1.02 o
1 3 1 417.46 453.89 4.91 o
3 3 1 88.80 77.27 1.69 o
5 3 1 8.95 7.32 1.04 o
0 4 1 395.68 420.98 4.73 o
2 4 1 243.04 280.76 3.22 o
4 4 1 71.46 72.30 1.96 o
6 4 1 13.14 10.15 1.47 o
1 5 1 35.04 40.61 1.47 o
3 5 1 4.15 3.76 1.04 o
0 6 1 205.26 227.01 3.47 o
2 6 1 140.85 133.50 2.66 o
4 6 1 54.44 51.53 1.93 o
6 6 1 14.26 15.63 1.82 o
1 7 1 134.70 123.93 2.99 o
3 7 1 53.82 52.64 2.23 o
5 7 1 12.35 10.27 1.72 o
0 8 1 24.74 22.66 1.83 o
2 8 1 14.71 13.16 1.53 o
4 8 1 3.89 5.94 1.40 o
1 9 1 31.79 28.88 1.86 o
0 0 2 2850.26 2745.55 14.08 o
2 0 2 1344.24 1196.23 9.29 o
4 0 2 309.66 324.81 3.46 o
6 0 2 68.56 76.60 2.35 o
8 0 2 12.84 16.25 1.86 o
1 1 2 1062.26 1102.55 8.92 o
3 1 2 182.79 173.36 2.53 o
5 1 2 16.69 14.88 1.33 o
7 1 2 1.46 1.37 1.39 o
0 2 2 123.78 137.98 1.80 o
2 2 2 65.63 68.43 1.27 o
4 2 2 20.31 20.34 1.04 o
6 2 2 4.43 4.70 1.17 o
1 3 2 140.17 146.21 1.86 o
3 3 2 52.62 55.74 1.43 o
5 3 2 17.86 18.98 1.34 o
7 3 2 4.55 5.30 1.33 o
0 4 2 679.69 660.49 5.92 o
2 4 2 379.61 391.58 4.56 o
4 4 2 87.95 92.47 2.21 o
6 4 2 13.70 11.54 1.43 o
1 5 2 12.04 14.44 1.02 o
3 5 2 8.99 8.74 1.13 o
5 5 2 5.07 4.70 1.67 o
7 5 2 2.14 2.66 1.44 o
0 6 2 67.73 49.35 1.62 o
2 6 2 47.72 49.62 1.89 o
4 6 2 17.97 18.65 1.49 o
6 6 2 4.03 4.46 1.86 o
1 7 2 123.41 134.84 3.12 o
3 7 2 64.15 61.62 2.11 o
5 7 2 19.78 18.65 1.99 o
0 8 2 11.84 7.64 1.49 o
2 8 2 7.03 7.96 1.41 o
1 9 2 117.31 130.86 3.51 o
1 1 3 27.29 30.34 0.85 o
3 1 3 13.08 11.80 0.92 o
5 1 3 5.00 7.75 1.07 o
7 1 3 1.66 4.96 1.28 o
0 2 3 176.18 197.93 2.16 o
2 2 3 88.66 86.30 1.43 o
4 2 3 16.40 14.74 1.03 o
6 2 3 2.63 1.86 1.57 o
1 3 3 295.31 353.80 3.61 o
3 3 3 80.34 84.52 1.76 o
5 3 3 9.49 8.07 1.20 o
0 4 3 159.19 167.85 2.49 o
2 4 3 67.84 80.00 1.72 o
4 4 3 4.15 5.30 1.06 o
1 5 3 209.98 242.30 3.59 o
3 5 3 118.88 126.50 2.59 o
5 5 3 40.04 44.87 2.06 o
7 5 3 7.96 9.08 1.74 o
0 6 3 286.54 266.79 3.76 o
2 6 3 177.54 215.59 3.38 o
4 6 3 53.68 57.19 2.03 o
6 6 3 12.22 10.77 1.89 o
1 7 3 4.58 1.33 1.33 o
3 7 3 6.91 5.48 1.35 o
5 7 3 4.92 6.71 1.49 o
0 8 3 16.33 13.44 1.55 o
2 8 3 11.50 15.33 1.65 o
4 8 3 5.64 7.02 1.63 o
1 9 3 34.55 37.02 2.10 o
0 0 4 1447.97 1486.84 10.36 o
2 0 4 743.15 627.37 5.77 o
4 0 4 145.40 142.98 2.30 o
6 0 4 14.42 17.67 1.45 o
1 1 4 4142.58 3987.46 26.66 o
3 1 4 993.48 898.81 8.06 o
5 1 4 119.02 124.78 2.57 o
7 1 4 12.67 13.58 1.56 o
0 2 4 686.16 799.30 6.51 o
2 2 4 422.59 393.10 3.81 o
4 2 4 132.60 113.47 2.04 o
6 2 4 28.61 27.46 1.61 o
8 2 4 4.40 4.70 1.50 o
1 3 4 28.48 36.09 1.15 o
3 3 4 7.01 7.12 0.92 o
5 3 4 2.33 2.92 0.98 o
0 4 4 303.25 314.52 3.40 o
2 4 4 152.50 157.08 2.41 o
4 4 4 22.77 20.52 1.39 o
1 5 4 1167.92 1320.10 11.16 o
3 5 4 592.33 637.02 6.78 o
5 5 4 180.85 184.14 3.65 o
7 5 4 37.27 38.43 2.38 o
0 6 4 645.71 597.92 6.57 o
2 6 4 442.09 499.13 6.00 o
4 6 4 154.49 159.98 3.40 o
6 6 4 31.64 30.77 2.13 o
1 7 4 115.33 123.50 2.99 o
3 7 4 55.80 58.06 2.05 o
5 7 4 14.69 17.03 1.90 o
0 8 4 25.86 23.95 1.69 o
2 8 4 20.01 21.04 1.76 o
4 8 4 9.43 8.51 1.79 o
1 9 4 75.87 88.45 2.89 o
1 1 5 1896.32 2022.32 15.54 o
3 1 5 572.49 530.48 5.30 o
5 1 5 96.17 98.47 2.29 o
7 1 5 13.28 14.30 1.60 o
0 2 5 649.70 698.51 6.09 o
2 2 5 319.27 291.14 3.27 o
4 2 5 58.58 52.08 1.66 o
6 2 5 11.57 8.29 1.33 o
8 2 5 2.53 2.42 1.49 o
1 3 5 115.48 112.66 2.04 o
3 3 5 23.33 23.39 1.11 o
5 3 5 1.18 1.00 1.07 o
7 3 5 0.42 1.24 1.28 o
0 4 5 834.54 827.77 7.73 o
2 4 5 528.10 553.71 5.42 o
4 4 5 180.58 178.45 3.08 o
6 4 5 47.04 41.59 1.98 o
1 5 5 172.33 198.47 3.24 o
3 5 5 56.35 65.29 2.17 o
5 5 5 8.60 9.43 1.53 o
7 5 5 0.96 4.30 1.67 o
0 6 5 52.07 54.04 1.98 o
2 6 5 29.85 34.72 1.81 o
4 6 5 10.20 11.41 1.43 o
6 6 5 4.34 4.79 1.68 o
1 7 5 32.20 33.60 1.78 o
3 7 5 8.43 8.29 1.44 o
0 8 5 23.76 19.32 1.69 o
2 8 5 12.48 9.43 1.53 o
1 9 5 22.28 15.94 1.99 o
0 0 6 579.73 561.87 4.55 o
2 0 6 236.92 193.63 2.67 o
4 0 6 16.11 17.83 1.30 o
1 1 6 92.38 82.07 1.39 o
3 1 6 59.77 60.13 1.49 o
5 1 6 24.73 27.25 1.40 o
7 1 6 5.57 6.42 1.56 o
0 2 6 1956.68 2350.56 18.61 o
2 2 6 1052.12 1045.93 8.69 o
4 2 6 231.31 217.28 3.40 o
6 2 6 36.84 32.28 1.74 o
8 2 6 5.09 3.76 1.71 o
1 3 6 198.24 225.28 2.88 o
3 3 6 52.98 55.74 1.72 o
5 3 6 6.03 4.62 1.32 o
0 4 6 63.01 64.67 1.54 o
2 4 6 46.55 46.16 1.56 o
4 4 6 20.67 19.49 1.36 o
6 4 6 6.13 6.42 1.46 o
1 5 6 1263.64 1467.66 11.76 o
3 5 6 629.42 716.89 7.19 o
5 5 6 188.14 195.24 3.75 o
0 6 6 7.92 6.42 1.17 o
2 6 6 5.75 6.71 1.19 o
4 6 6 2.43 4.14 1.41 o
1 7 6 55.12 50.43 2.18 o
3 7 6 32.07 31.63 1.94 o
5 7 6 10.80 7.32 1.87 o
0 8 6 24.70 27.25 1.80 o
2 8 6 19.22 22.29 1.99 o
1 1 7 158.78 169.84 2.50 o
3 1 7 59.99 59.83 1.78 o
5 1 7 15.70 15.94 1.38 o
7 1 7 3.72 5.30 1.59 o
0 2 7 307.28 367.65 3.68 o
2 2 7 171.74 179.48 2.57 o
4 2 7 42.09 41.34 1.73 o
6 2 7 7.55 5.85 1.49 o
1 3 7 14.92 15.03 1.04 o
3 3 7 2.12 2.13 1.01 o
0 4 7 419.06 493.99 5.12 o
2 4 7 275.97 324.12 4.15 o
4 4 7 97.02 100.38 2.69 o
6 4 7 23.71 22.66 1.83 o
1 5 7 621.35 673.38 6.97 o
3 5 7 259.59 279.47 4.49 o
5 5 7 57.39 58.06 2.34 o
0 6 7 8.11 6.71 1.29 o
2 6 7 8.09 7.96 1.30 o
4 6 7 6.64 4.46 1.46 o
1 7 7 84.47 86.30 2.50 o
3 7 7 37.17 45.13 2.32 o
0 8 7 50.30 48.27 2.40 o
2 8 7 32.44 40.12 2.19 o
0 0 8 628.17 607.34 5.68 o
2 0 8 324.07 284.63 3.89 o
4 0 8 64.04 68.11 1.90 o
6 0 8 11.18 8.07 1.53 o
1 1 8 352.44 325.51 3.46 o
3 1 8 175.09 155.16 2.87 o
5 1 8 46.50 44.36 2.05 o
7 1 8 7.09 6.42 1.75 o
0 2 8 134.82 131.74 2.20 o
2 2 8 56.61 54.89 1.71 o
4 2 8 4.00 4.22 1.02 o
1 3 8 1.54 0.48 0.85 o
3 3 8 0.72 1.24 0.98 o
5 3 8 1.47 3.12 1.08 o
0 4 8 371.16 358.87 4.36 o
2 4 8 273.68 274.36 3.82 o
4 4 8 114.34 103.48 2.73 o
6 4 8 29.30 27.25 2.00 o
1 5 8 19.74 20.34 1.39 o
3 5 8 3.74 3.19 1.23 o
5 5 8 1.22 2.54 1.53 o
0 6 8 58.90 59.24 2.07 o
2 6 8 40.76 46.16 1.83 o
4 6 8 13.95 17.19 1.75 o
1 7 8 24.37 23.58 1.68 o
3 7 8 13.77 11.80 1.71 o
0 8 8 62.24 55.74 2.29 o
2 8 8 45.81 40.85 2.21 o
1 1 9 259.79 245.29 3.01 o
3 1 9 101.08 100.38 2.31 o
5 1 9 25.37 27.25 1.80 o
7 1 9 6.05 5.22 1.67 o
0 2 9 34.07 41.10 1.48 o
2 2 9 15.15 15.63 1.21 o
4 2 9 0.96 1.24 1.15 o
1 3 9 82.84 82.07 2.09 o
3 3 9 24.17 22.66 1.46 o
5 3 9 4.79 5.39 1.25 o
0 4 9 72.00 58.94 1.77 o
2 4 9 40.57 35.63 1.60 o
4 4 9 8.96 7.53 1.48 o
1 5 9 91.66 90.26 2.55 o
3 5 9 38.66 36.32 1.85 o
5 5 9 9.40 7.64 1.70 o
0 6 9 67.34 63.75 2.15 o
2 6 9 45.67 47.21 2.11 o
4 6 9 17.42 17.51 1.77 o
1 7 9 39.98 44.61 2.05 o
3 7 9 26.21 28.27 2.04 o
0 8 9 33.48 28.88 2.06 o
0 0 10 1066.98 1062.13 8.76 o
2 0 10 793.09 750.16 7.36 o
4 0 10 345.39 368.39 5.16 o
6 0 10 94.46 109.82 3.22 o
1 1 10 921.67 869.13 7.92 o
3 1 10 367.77 351.64 4.32 o
5 1 10 80.91 85.23 2.48 o
7 1 10 12.38 12.88 1.93 o
0 2 10 26.61 23.21 1.29 o
2 2 10 11.69 10.40 1.24 o
1 3 10 85.23 74.27 1.98 o
3 3 10 43.76 39.63 1.69 o
5 3 10 13.85 12.20 1.61 o
0 4 10 322.97 288.53 3.91 o
2 4 10 214.87 203.37 3.28 o
4 4 10 71.86 68.11 2.53 o
6 4 10 15.18 13.02 1.94 o
1 5 10 30.44 31.20 1.72 o
3 5 10 15.95 14.15 1.59 o
5 5 10 4.44 4.79 2.02 o
0 6 10 132.62 128.67 3.05 o
2 6 10 95.72 102.70 2.72 o
4 6 10 37.58 38.43 2.38 o
1 7 10 65.60 62.84 2.43 o
3 7 10 37.08 42.59 2.25 o
1 1 11 316.93 305.06 4.02 o
3 1 11 176.28 164.38 2.95 o
5 1 11 61.24 59.53 2.37 o
0 2 11 8.77 8.40 1.11 o
2 2 11 7.90 7.22 1.24 o
4 2 11 6.06 3.26 1.39 o
6 2 11 2.80 1.00 1.61 o
1 3 11 40.88 43.59 1.77 o
3 3 11 27.06 23.95 1.69 o
5 3 11 11.95 10.27 1.60 o
0 4 11 31.92 32.71 1.54 o
2 4 11 18.73 19.49 1.53 o
4 4 11 5.71 5.04 1.47 o
1 5 11 72.82 80.34 2.41 o
3 5 11 35.44 38.67 2.15 o
5 5 11 9.02 8.51 1.79 o
0 6 11 185.29 181.03 3.62 o
2 6 11 128.06 132.62 3.09 o
4 6 11 46.93 57.19 2.61 o
1 7 11 20.87 21.22 1.95 o
0 0 12 601.84 599.80 6.58 o
2 0 12 409.74 402.29 5.39 o
4 0 12 151.10 161.93 3.42 o
6 0 12 38.15 48.27 2.40 o
1 1 12 253.92 244.09 3.60 o
3 1 12 96.92 92.47 2.58 o
5 1 12 19.28 19.66 1.87 o
0 2 12 73.92 65.29 2.17 o
2 2 12 47.01 44.10 1.78 o
4 2 12 14.65 14.88 1.48 o
1 3 12 146.38 132.62 3.09 o
3 3 12 64.91 61.62 2.41 o
5 3 12 16.31 14.59 1.76 o
0 4 12 54.80 51.80 1.93 o
2 4 12 32.87 30.98 1.71 o
4 4 12 7.65 7.53 1.58 o
1 5 12 40.96 40.36 1.95 o
3 5 12 23.76 23.95 1.88 o
0 6 12 30.29 29.92 1.89 o
2 6 12 23.24 25.09 1.92 o
1 1 13 48.90 48.27 1.87 o
3 1 13 25.70 22.29 1.81 o
5 1 13 7.70 9.43 1.53 o
0 2 13 86.88 94.32 2.24 o
2 2 13 54.65 56.61 2.02 o
4 2 13 15.56 14.44 1.75 o
1 3 13 49.29 39.87 1.70 o
3 3 13 21.36 17.83 1.62 o
5 3 13 4.49 5.13 1.56 o
0 4 13 3.38 4.38 1.12 o
1 5 13 15.27 15.79 1.68 o
3 5 13 11.00 12.20 1.61 o
0 6 13 20.95 19.32 1.86 o
2 6 13 19.99 20.69 1.92 o
0 0 14 281.45 277.55 4.48 o
2 0 14 174.67 175.39 3.56 o
4 0 14 45.85 56.32 2.59 o
1 1 14 65.27 69.39 2.24 o
3 1 14 44.31 43.09 2.27 o
5 1 14 17.71 21.22 1.95 o
0 2 14 24.25 28.88 1.65 o
2 2 14 13.44 14.01 1.58 o
4 2 14 2.73 1.16 1.61 o
1 3 14 4.90 4.06 1.24 o
3 3 14 1.64 2.79 1.41 o
0 4 14 15.77 14.01 1.58 o
2 4 14 12.79 12.34 1.48 o
4 4 14 6.29 9.55 1.78 o
1 5 14 52.27 50.71 2.19 o
3 5 14 28.91 30.13 2.11 o
1 1 15 37.30 41.34 1.97 o
3 1 15 23.78 23.39 1.86 o
0 2 15 8.76 10.03 1.46 o
2 2 15 8.74 6.32 1.54 o
4 2 15 6.43 5.22 1.75 o
1 3 15 35.79 41.59 1.98 o
3 3 15 20.01 22.84 2.02 o
0 4 15 44.24 38.20 2.14 o
2 4 15 38.57 37.49 2.12 o
1 5 15 58.16 54.04 2.54 o
0 0 16 123.05 111.03 3.24 o
2 0 16 84.79 96.95 3.02 o
4 0 16 31.43 35.40 2.28 o
1 1 16 75.56 75.26 2.66 o
3 1 16 34.90 30.98 2.35 o
0 2 16 14.70 15.94 1.84 o
2 2 16 11.87 13.86 1.72 o
1 3 16 30.22 34.04 2.02 o
3 3 16 14.09 19.83 2.05 o
0 4 16 43.89 39.15 2.16 o
1 1 17 41.76 44.61 2.31 o
0 2 17 27.33 29.30 2.08 o
2 2 17 19.67 23.02 2.03 o
1 3 17 85.33 88.09 2.88 o
0 0 18 76.95 72.62 2.94 o