#------------------------------------------------------------------------------
#$Date: 2016-04-03 00:15:04 +0300 (Sun, 03 Apr 2016) $
#$Revision: 180988 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/68/2206887.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_2206887_Fobs
loop_
_publ_author_name
'Nichol, Gary S.'
'Clegg, William'
_publ_section_title
;
 Malonamide: a tetragonal polymorph
;
_journal_coeditor_code           BT6745
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3424
_journal_page_last               o3426
_journal_volume                  61
_journal_year                    2005
_space_group_IT_number           96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.3140
_cell_length_b                   5.3140
_cell_length_c                   15.5360
_exptl_crystal_F_000             216.00
_reflns_d_resolution_high        0.7694
_cod_data_source_file            bt6745Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title
'                                 gsn13 in P4(3)2(1)2'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            69.68
_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+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+1/4'
'-y+1/2, x+1/2, z+3/4'
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
1 1 0 681.01 508.65 5.15 o
0 2 0 1220.20 1313.47 25.30 o
1 2 0 421.08 444.29 1.89 o
2 2 0 11.36 14.55 0.25 o
1 3 0 231.65 237.79 0.98 o
2 3 0 177.81 172.10 0.89 o
3 3 0 37.87 40.65 0.49 o
0 4 0 1.51 0.90 0.18 o
1 4 0 65.69 70.15 0.43 o
2 4 0 68.32 64.92 0.46 o
3 4 0 9.25 9.57 0.32 o
4 4 0 38.18 38.08 0.66 o
1 5 0 1.00 0.16 0.25 o
2 5 0 91.80 94.67 0.92 o
3 5 0 52.05 48.56 0.75 o
4 5 0 29.19 28.99 0.57 o
0 6 0 34.35 34.37 0.84 o
1 6 0 8.29 7.86 0.44 o
2 6 0 14.54 11.64 0.40 o
3 6 0 12.03 13.12 0.77 o
1 1 1 521.69 477.31 12.78 o
0 2 1 161.79 170.77 0.80 o
1 2 1 98.10 98.71 0.29 o
2 2 1 416.62 426.65 1.74 o
0 3 1 244.34 241.41 1.00 o
1 3 1 293.94 295.31 0.88 o
2 3 1 163.62 180.24 0.59 o
3 3 1 9.83 11.25 0.16 o
0 4 1 105.79 105.10 0.62 o
1 4 1 5.11 4.95 0.09 o
2 4 1 35.98 35.37 0.21 o
3 4 1 318.44 310.01 1.53 o
4 4 1 6.15 5.08 0.29 o
0 5 1 199.01 193.19 1.75 o
1 5 1 247.70 250.83 1.49 o
2 5 1 73.22 69.80 0.54 o
3 5 1 21.37 19.20 0.33 o
4 5 1 34.63 39.37 0.50 o
0 6 1 22.52 24.02 0.54 o
1 6 1 3.56 5.24 0.29 o
2 6 1 7.92 10.06 0.32 o
3 6 1 43.76 43.23 0.56 o
1 1 2 557.50 531.07 6.04 o
0 2 2 1126.37 1235.91 8.59 o
1 2 2 96.94 89.06 0.26 o
2 2 2 368.22 409.63 1.55 o
0 3 2 525.24 533.38 2.38 o
1 3 2 97.11 98.99 0.31 o
2 3 2 237.16 245.19 0.83 o
3 3 2 50.71 55.08 0.36 o
0 4 2 310.55 304.83 1.74 o
1 4 2 88.94 89.81 0.36 o
2 4 2 243.18 235.63 0.99 o
3 4 2 21.41 20.58 0.24 o
4 4 2 47.19 47.72 0.60 o
0 5 2 22.93 20.48 0.37 o
1 5 2 6.43 5.46 0.18 o
2 5 2 163.88 165.46 0.98 o
3 5 2 29.81 31.24 0.39 o
4 5 2 3.68 4.12 0.35 o
0 6 2 24.83 25.52 0.84 o
1 6 2 8.44 7.74 0.29 o
2 6 2 32.51 33.69 0.44 o
3 6 2 1.79 1.27 0.43 o
0 1 3 1538.12 1173.70 28.78 o
1 1 3 581.21 643.40 2.76 o
0 2 3 882.55 948.39 4.27 o
1 2 3 469.06 473.84 1.27 o
2 2 3 257.64 267.16 1.03 o
0 3 3 16.56 20.93 0.20 o
1 3 3 41.63 44.71 0.17 o
2 3 3 12.06 11.69 0.12 o
3 3 3 201.09 204.72 1.10 o
0 4 3 0.20 0.11 0.09 o
1 4 3 94.40 94.69 0.34 o
2 4 3 61.61 60.64 0.30 o
3 4 3 26.70 24.70 0.25 o
4 4 3 5.03 6.17 0.44 o
0 5 3 139.57 145.69 1.19 o
1 5 3 71.07 75.80 0.49 o
2 5 3 170.58 163.23 1.00 o
3 5 3 176.80 176.36 1.15 o
4 5 3 48.99 45.82 0.55 o
0 6 3 25.77 24.45 0.54 o
1 6 3 11.54 10.15 0.31 o
2 6 3 1.20 1.47 0.33 o
3 6 3 20.09 23.93 0.51 o
0 0 4 644.26 483.36 9.29 o
0 1 4 4854.67 5764.36 113.95 o
1 1 4 680.37 707.62 2.72 o
0 2 4 24.12 28.37 0.15 o
1 2 4 57.17 61.48 0.21 o
2 2 4 96.00 103.66 0.43 o
0 3 4 616.78 638.93 3.07 o
1 3 4 0.99 0.69 0.08 o
2 3 4 47.23 49.84 0.21 o
3 3 4 152.68 143.18 0.72 o
0 4 4 6.80 6.64 0.13 o
1 4 4 178.49 174.71 0.63 o
2 4 4 237.09 240.53 1.03 o
3 4 4 3.40 3.60 0.19 o
4 4 4 5.54 5.21 0.34 o
0 5 4 10.69 10.49 0.30 o
1 5 4 0.45 0.28 0.16 o
2 5 4 6.33 5.26 0.23 o
3 5 4 11.78 10.59 0.30 o
4 5 4 16.77 19.53 0.51 o
0 6 4 0.24 0.22 0.37 o
1 6 4 10.93 10.69 0.38 o
2 6 4 83.96 90.27 0.79 o
3 6 4 16.45 15.83 0.66 o
0 1 5 60.71 66.88 0.33 o
1 1 5 54.49 49.80 0.19 o
0 2 5 0.45 0.25 0.07 o
1 2 5 663.12 712.77 1.95 o
2 2 5 20.86 18.11 0.11 o
0 3 5 16.20 17.58 0.19 o
1 3 5 16.21 16.78 0.10 o
2 3 5 58.10 48.23 0.19 o
3 3 5 520.10 507.80 2.57 o
0 4 5 524.84 523.73 3.01 o
1 4 5 15.66 16.99 0.13 o
2 4 5 58.76 52.61 0.32 o
3 4 5 37.71 38.17 0.30 o
4 4 5 0.53 0.06 0.30 o
0 5 5 201.03 193.05 1.33 o
1 5 5 23.62 21.20 0.23 o
2 5 5 41.18 41.42 0.38 o
3 5 5 138.51 134.63 0.83 o
4 5 5 30.84 31.35 0.46 o
0 6 5 34.66 30.36 0.77 o
1 6 5 42.03 45.67 0.47 o
2 6 5 40.76 40.98 0.51 o
0 1 6 1255.33 1388.84 7.29 o
1 1 6 184.34 216.43 0.72 o
0 2 6 322.00 318.96 1.14 o
1 2 6 132.45 140.84 0.37 o
2 2 6 407.30 397.96 1.60 o
0 3 6 55.72 60.10 0.33 o
1 3 6 116.06 115.53 0.38 o
2 3 6 190.45 196.52 0.62 o
3 3 6 8.59 8.69 0.19 o
0 4 6 52.78 52.98 0.39 o
1 4 6 68.00 60.54 0.30 o
2 4 6 21.94 22.95 0.19 o
3 4 6 75.58 75.30 0.42 o
4 4 6 0.58 0.44 0.41 o
0 5 6 58.18 55.81 0.61 o
1 5 6 0.51 0.34 0.16 o
2 5 6 67.13 65.13 0.47 o
3 5 6 6.73 7.57 0.26 o
4 5 6 1.14 0.66 0.47 o
0 6 6 17.45 15.93 0.48 o
1 6 6 40.13 44.37 0.54 o
2 6 6 46.16 46.00 0.59 o
0 1 7 10.69 9.54 0.15 o
1 1 7 83.88 88.62 0.33 o
0 2 7 0.26 -0.12 0.12 o
1 2 7 242.42 240.39 0.64 o
2 2 7 23.41 25.73 0.17 o
0 3 7 26.83 24.14 0.20 o
1 3 7 133.03 127.34 0.43 o
2 3 7 239.59 237.75 0.82 o
3 3 7 0.93 0.92 0.20 o
0 4 7 0.00 1.03 0.29 o
1 4 7 21.01 22.42 0.16 o
2 4 7 238.46 235.84 0.95 o
3 4 7 3.39 4.30 0.17 o
4 4 7 71.91 70.59 0.83 o
0 5 7 24.59 24.44 0.34 o
1 5 7 178.80 184.76 0.89 o
2 5 7 85.22 84.66 0.58 o
3 5 7 8.70 7.52 0.29 o
4 5 7 6.60 6.67 0.59 o
0 6 7 0.00 0.54 0.42 o
1 6 7 9.83 12.00 0.39 o
2 6 7 4.68 4.85 0.44 o
0 1 8 367.39 367.52 1.17 o
1 1 8 204.89 205.11 0.70 o
0 2 8 598.20 619.57 2.53 o
1 2 8 304.27 303.01 0.85 o
2 2 8 5.41 5.67 0.12 o
0 3 8 145.45 160.47 0.83 o
1 3 8 84.07 82.42 0.32 o
2 3 8 134.84 127.00 0.46 o
3 3 8 63.60 59.75 0.43 o
0 4 8 2.60 1.82 0.16 o
1 4 8 62.15 58.93 0.30 o
2 4 8 4.18 4.23 0.17 o
3 4 8 31.41 31.82 0.26 o
4 4 8 4.62 3.70 0.58 o
0 5 8 1.15 0.51 0.23 o
1 5 8 82.66 82.06 0.47 o
2 5 8 46.26 47.25 0.39 o
3 5 8 48.45 54.38 0.52 o
0 6 8 2.03 2.99 0.86 o
1 6 8 26.43 26.89 0.46 o
2 6 8 22.93 20.93 0.73 o
0 1 9 155.51 142.78 0.52 o
1 1 9 255.46 258.79 1.03 o
0 2 9 283.78 293.73 1.27 o
1 2 9 84.14 95.56 0.33 o
2 2 9 5.43 6.04 0.11 o
0 3 9 119.19 111.17 0.62 o
1 3 9 6.23 7.96 0.11 o
2 3 9 79.76 75.82 0.30 o
3 3 9 46.05 45.43 0.35 o
0 4 9 3.49 2.70 0.18 o
1 4 9 118.96 113.91 0.51 o
2 4 9 7.33 6.56 0.17 o
3 4 9 75.24 77.07 0.43 o
4 4 9 21.38 23.70 0.57 o
0 5 9 55.62 50.90 0.45 o
1 5 9 14.90 14.04 0.22 o
2 5 9 25.96 25.22 0.29 o
3 5 9 21.75 22.92 0.37 o
0 6 9 12.14 12.58 0.58 o
1 6 9 20.54 19.91 0.65 o
0 1 10 9.45 8.35 0.11 o
1 1 10 3.17 2.83 0.14 o
0 2 10 52.23 50.37 0.29 o
1 2 10 96.84 91.25 0.32 o
2 2 10 111.65 118.28 0.57 o
0 3 10 47.00 47.18 0.34 o
1 3 10 271.49 265.99 0.96 o
2 3 10 138.40 135.90 0.51 o
3 3 10 35.71 36.41 0.34 o
0 4 10 56.55 52.35 0.42 o
1 4 10 43.76 40.30 0.25 o
2 4 10 14.80 14.79 0.18 o
3 4 10 13.63 12.80 0.22 o
4 4 10 32.31 32.52 0.56 o
0 5 10 5.57 5.84 0.24 o
1 5 10 49.84 49.03 0.37 o
2 5 10 31.01 32.82 0.35 o
3 5 10 2.98 2.78 0.39 o
0 6 10 1.31 2.17 1.45 o
0 1 11 0.55 0.27 0.12 o
1 1 11 33.57 29.44 0.21 o
0 2 11 47.10 49.02 0.27 o
1 2 11 0.99 0.94 0.10 o
2 2 11 301.55 299.44 1.50 o
0 3 11 9.23 8.23 0.18 o
1 3 11 37.96 37.91 0.23 o
2 3 11 108.98 108.44 0.44 o
3 3 11 13.92 13.83 0.31 o
0 4 11 31.24 35.29 0.34 o
1 4 11 183.91 190.67 0.78 o
2 4 11 25.53 26.05 0.23 o
3 4 11 42.83 44.89 0.37 o
4 4 11 0.47 0.01 0.44 o
0 5 11 0.02 0.29 0.23 o
1 5 11 5.07 3.99 0.23 o
2 5 11 73.70 69.77 0.51 o
0 0 12 0.00 0.71 0.33 o
0 1 12 118.62 115.35 0.50 o
1 1 12 676.11 685.52 3.16 o
0 2 12 93.74 92.12 0.46 o
1 2 12 118.46 115.66 0.42 o
2 2 12 4.72 4.71 0.22 o
0 3 12 6.02 7.31 0.19 o
1 3 12 12.43 12.46 0.14 o
2 3 12 2.07 1.93 0.15 o
3 3 12 31.33 30.95 0.37 o
0 4 12 2.25 2.13 0.21 o
1 4 12 17.37 16.73 0.20 o
2 4 12 31.14 31.36 0.27 o
3 4 12 20.90 22.07 0.30 o
0 5 12 0.08 0.54 0.35 o
1 5 12 11.21 10.21 0.26 o
2 5 12 22.24 25.54 0.41 o
0 1 13 5.16 5.37 0.15 o
1 1 13 5.43 8.12 0.42 o
0 2 13 13.10 13.49 0.19 o
1 2 13 2.20 2.29 0.14 o
2 2 13 118.79 117.69 0.67 o
0 3 13 46.82 43.82 0.38 o
1 3 13 70.83 65.92 0.32 o
2 3 13 48.67 46.95 0.28 o
3 3 13 23.58 24.66 0.35 o
0 4 13 107.88 104.24 0.70 o
1 4 13 26.68 25.25 0.24 o
2 4 13 106.45 107.92 0.56 o
3 4 13 10.09 11.04 0.32 o
0 5 13 37.70 38.58 0.55 o
1 5 13 4.31 4.80 0.36 o
0 1 14 10.04 10.47 0.18 o
1 1 14 0.08 -0.11 0.15 o
0 2 14 0.09 0.23 0.18 o
1 2 14 61.12 60.43 0.28 o
2 2 14 5.47 5.43 0.22 o
0 3 14 2.56 2.53 0.24 o
1 3 14 200.16 202.28 0.80 o
2 3 14 64.54 63.62 0.37 o
3 3 14 8.65 8.96 0.32 o
0 4 14 1.27 1.10 0.28 o
1 4 14 46.13 48.49 0.34 o
2 4 14 2.11 1.97 0.24 o
0 1 15 26.03 25.45 0.25 o
1 1 15 29.43 30.46 0.25 o
0 2 15 91.23 85.60 0.50 o
1 2 15 54.90 54.28 0.27 o
2 2 15 9.08 10.27 0.24 o
0 3 15 20.99 21.86 0.30 o
1 3 15 26.51 28.17 0.25 o
2 3 15 4.01 5.43 0.21 o
3 3 15 59.71 55.46 0.60 o
0 4 15 23.00 22.01 0.39 o
1 4 15 34.77 37.79 0.36 o
2 4 15 53.06 50.84 0.43 o
0 0 16 2.49 2.91 0.33 o
0 1 16 168.88 172.50 0.86 o
1 1 16 16.53 16.79 0.22 o
0 2 16 8.12 8.83 0.22 o
1 2 16 83.07 80.87 0.36 o
2 2 16 24.22 24.86 0.32 o
0 3 16 25.52 24.36 0.33 o
1 3 16 35.49 32.11 0.27 o
2 3 16 14.63 14.77 0.25 o
0 4 16 2.14 0.61 0.44 o
1 4 16 33.17 34.41 0.41 o
0 1 17 0.79 1.30 0.37 o
1 1 17 10.64 11.52 0.23 o
0 2 17 4.60 5.19 0.24 o
1 2 17 26.16 27.65 0.24 o
2 2 17 4.99 5.51 0.45 o
0 3 17 43.43 42.97 0.43 o
1 3 17 10.21 11.43 0.22 o
2 3 17 28.61 29.27 0.74 o
0 1 18 48.13 48.18 0.39 o
1 1 18 48.57 49.45 0.43 o
0 2 18 20.19 19.41 0.34 o
1 2 18 23.08 23.01 0.24 o
2 2 18 1.24 1.19 0.42 o
0 3 18 66.54 64.40 0.57 o
0 1 19 0.70 1.08 0.29 o
1 1 19 2.33 2.49 0.37 o
0 2 19 9.54 8.51 0.31 o
1 2 19 32.94 33.64 0.35 o
0 0 20 147.77 144.11 2.98 o