#------------------------------------------------------------------------------
#$Date: 2019-11-30 07:46:46 +0200 (Sat, 30 Nov 2019) $
#$Revision: 244835 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/64/1556408.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_1556408
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.2991
_cell_length_b                   6.2991
_cell_length_c                   11.4659
_exptl_crystal_F_000             432.00
_reflns_d_resolution_high        0.6001
_cod_data_source_file            wm4118Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' 2_a.res in I4/mcm'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            246.65
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
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 1732.63 1724.65 30.55 o
0 2 0 40092.54 39210.88 582.09 o
2 2 0 47465.54 48743.97 731.64 o
1 3 0 2550.45 2620.12 35.02 o
3 3 0 3376.66 3409.60 63.72 o
0 4 0 14522.29 14160.87 338.95 o
2 4 0 31873.67 31894.66 397.52 o
4 4 0 27093.96 26133.78 534.66 o
1 5 0 4.60 12.03 14.95 o
3 5 0 5.50 3.41 19.16 o
5 5 0 5.82 41.18 39.51 o
0 6 0 25928.38 25619.40 569.79 o
2 6 0 13434.70 13101.83 187.24 o
4 6 0 8206.56 7866.04 157.35 o
6 6 0 9840.82 8888.79 288.59 o
1 7 0 322.66 299.74 40.02 o
3 7 0 374.85 364.57 45.15 o
5 7 0 8.53 21.55 54.37 o
7 7 0 246.23 136.84 145.24 o
0 8 0 10216.91 9993.74 325.80 o
2 8 0 7827.11 7574.01 230.12 o
4 8 0 5718.78 5719.11 173.03 o
6 8 0 4734.18 4570.26 253.85 o
1 9 0 9.30 22.02 75.84 o
3 9 0 134.05 167.52 86.30 o
5 9 0 11.35 -19.79 105.61 o
0 10 0 2723.64 2822.97 254.62 o
2 10 0 4473.02 4509.10 197.87 o
1 2 1 3852.68 4025.75 32.28 o
2 3 1 274.75 276.16 8.02 o
1 4 1 538.43 570.25 13.63 o
3 4 1 37.27 39.71 10.29 o
2 5 1 968.30 954.60 21.66 o
4 5 1 249.09 284.67 18.73 o
1 6 1 153.53 172.16 15.22 o
3 6 1 9.16 7.28 19.97 o
5 6 1 119.82 173.00 32.87 o
2 7 1 44.49 45.40 24.91 o
4 7 1 3.90 24.96 31.43 o
6 7 1 1.24 -12.13 56.44 o
1 8 1 160.63 175.00 38.25 o
3 8 1 24.43 -4.21 64.65 o
5 8 1 96.27 83.34 52.77 o
2 9 1 92.96 81.59 56.61 o
4 9 1 16.12 138.02 75.36 o
1 10 1 0.01 84.09 76.37 o
3 10 1 0.37 157.41 93.38 o
0 0 2 129.83 135.67 9.84 o
1 1 2 60836.76 60438.12 698.09 o
0 2 2 62.22 78.20 6.18 o
2 2 2 3.69 3.55 6.53 o
1 3 2 35561.03 35885.23 271.95 o
3 3 2 29676.11 30244.96 359.50 o
0 4 2 23.78 39.33 13.56 o
2 4 2 9.60 10.63 8.55 o
4 4 2 17.06 -9.64 20.64 o
1 5 2 21801.83 21566.72 211.64 o
3 5 2 17204.59 16886.51 168.49 o
5 5 2 11884.70 11481.42 210.97 o
0 6 2 35.96 61.69 21.91 o
2 6 2 2.06 16.69 19.02 o
4 6 2 1.12 -22.97 22.97 o
6 6 2 21.89 15.90 56.29 o
1 7 2 12172.03 12012.01 157.54 o
3 7 2 9515.65 9314.97 121.57 o
5 7 2 7113.95 6995.50 155.72 o
7 7 2 4481.13 4782.17 221.27 o
0 8 2 6.64 -21.16 46.17 o
2 8 2 7.51 29.97 35.95 o
4 8 2 9.57 39.80 43.51 o
6 8 2 10.31 120.51 78.14 o
1 9 2 5823.07 5897.33 147.59 o
3 9 2 5288.67 5340.15 153.16 o
5 9 2 3715.68 3970.94 166.20 o
0 10 2 3.15 196.18 159.37 o
2 10 2 14.28 -4.14 108.62 o
1 2 3 1889.54 2031.68 21.19 o
2 3 3 163.32 206.31 8.66 o
1 4 3 255.81 267.30 11.28 o
3 4 3 35.96 36.57 10.61 o
2 5 3 589.68 621.30 18.84 o
4 5 3 88.35 126.25 16.52 o
1 6 3 115.99 125.51 18.22 o
3 6 3 19.69 43.31 23.77 o
5 6 3 51.00 52.76 36.59 o
2 7 3 8.14 26.91 25.00 o
4 7 3 6.42 -15.63 33.72 o
6 7 3 7.93 -55.73 55.73 o
1 8 3 76.78 65.72 32.17 o
3 8 3 6.97 23.26 42.54 o
5 8 3 87.18 -42.10 56.76 o
2 9 3 50.86 71.66 62.27 o
4 9 3 23.78 -53.35 86.29 o
1 10 3 0.16 -95.23 95.23 o
0 0 4 14825.08 14446.37 361.17 o
1 1 4 1381.92 1379.63 22.08 o
0 2 4 53994.38 55147.55 598.29 o
2 2 4 32426.21 32343.96 356.12 o
1 3 4 1528.25 1536.80 21.38 o
3 3 4 2219.07 2134.82 42.32 o
0 4 4 43277.69 42356.33 617.54 o
2 4 4 19553.55 19522.21 188.25 o
4 4 4 11214.99 11423.98 193.42 o
1 5 4 5.68 19.45 13.77 o
3 5 4 4.44 9.41 13.62 o
5 5 4 7.94 54.98 56.43 o
0 6 4 9427.71 9527.76 180.40 o
2 6 4 15618.30 15375.56 162.77 o
4 6 4 13986.70 13610.68 177.48 o
6 6 4 5099.86 5363.37 155.17 o
1 7 4 138.67 130.45 25.08 o
3 7 4 508.61 467.58 32.62 o
5 7 4 8.85 18.67 41.23 o
7 7 4 74.91 100.01 174.00 o
0 8 4 6973.11 6648.86 167.43 o
2 8 4 7759.94 7621.18 141.46 o
4 8 4 6428.94 6506.42 155.88 o
6 8 4 3515.00 3574.17 128.70 o
1 9 4 69.04 -50.49 66.41 o
3 9 4 21.89 -64.45 64.45 o
0 10 4 5638.09 5683.87 249.11 o
2 10 4 3213.73 3347.48 131.93 o
1 2 5 2773.90 2869.81 29.29 o
2 3 5 181.99 194.39 12.13 o
1 4 5 516.25 515.03 17.32 o
3 4 5 51.33 70.21 14.84 o
2 5 5 989.59 976.32 25.50 o
4 5 5 212.08 201.74 23.41 o
1 6 5 157.89 157.08 20.99 o
3 6 5 18.60 24.67 19.97 o
5 6 5 77.37 120.37 32.07 o
2 7 5 41.35 51.89 24.93 o
4 7 5 20.70 49.33 39.32 o
6 7 5 16.04 52.78 61.79 o
1 8 5 171.29 228.06 45.94 o
3 8 5 12.30 -21.32 44.55 o
5 8 5 174.44 211.57 77.33 o
2 9 5 80.45 71.25 63.90 o
4 9 5 40.79 -60.34 74.74 o
1 10 5 0.81 -96.98 96.98 o
0 0 6 796.98 822.23 35.43 o
1 1 6 32469.04 32834.31 354.33 o
0 2 6 76.29 106.91 11.49 o
2 2 6 8.80 13.15 14.08 o
1 3 6 29673.99 30058.92 287.39 o
3 3 6 16960.52 16897.17 242.71 o
0 4 6 147.99 169.92 18.83 o
2 4 6 6.82 12.22 10.50 o
4 4 6 8.31 11.58 24.74 o
1 5 6 16476.86 16306.35 185.21 o
3 5 6 14432.60 14109.44 171.42 o
5 5 6 9681.72 9648.41 185.66 o
0 6 6 49.40 61.69 32.73 o
2 6 6 32.01 46.12 21.17 o
4 6 6 57.13 90.54 27.36 o
6 6 6 4.39 -40.08 59.54 o
1 7 6 9021.60 9341.31 148.47 o
3 7 6 9128.49 8953.82 140.02 o
5 7 6 5645.76 5603.02 192.64 o
7 7 6 3340.83 3692.44 250.56 o
0 8 6 9.60 133.44 53.38 o
2 8 6 8.77 75.67 47.96 o
4 8 6 6.85 59.81 58.65 o
1 9 6 5314.09 5568.44 185.74 o
3 9 6 3770.12 4198.96 141.13 o
1 2 7 365.33 378.77 13.03 o
2 3 7 68.77 71.67 13.21 o
1 4 7 35.13 38.38 9.75 o
3 4 7 6.11 42.04 17.79 o
2 5 7 151.70 136.62 17.07 o
4 5 7 31.23 93.56 23.53 o
1 6 7 44.88 24.29 23.73 o
3 6 7 4.97 6.53 25.64 o
5 6 7 49.44 130.41 39.10 o
2 7 7 0.88 -22.91 31.40 o
4 7 7 1.31 -7.42 41.98 o
6 7 7 0.34 22.58 60.68 o
1 8 7 25.90 34.78 50.89 o
3 8 7 10.30 -53.45 53.45 o
5 8 7 13.04 89.58 80.42 o
2 9 7 37.54 -14.28 92.96 o
0 0 8 50134.71 50477.09 1192.41 o
1 1 8 388.68 411.82 21.17 o
0 2 8 20280.19 20288.25 284.98 o
2 2 8 23016.00 23134.19 354.49 o
1 3 8 488.45 491.84 16.62 o
3 3 8 1056.33 1066.73 39.72 o
0 4 8 10730.16 10881.05 161.15 o
2 4 8 18129.37 17925.99 182.36 o
4 4 8 16203.28 16092.79 271.66 o
1 5 8 3.45 -19.26 19.26 o
3 5 8 12.88 -5.34 23.80 o
5 5 8 5.73 32.84 48.23 o
0 6 8 15223.00 15221.74 340.69 o
2 6 8 9130.97 9107.78 133.09 o
4 6 8 5825.45 5993.10 98.18 o
6 6 8 6436.28 7046.97 238.00 o
1 7 8 185.61 203.99 36.02 o
3 7 8 166.68 204.75 44.87 o
5 7 8 6.51 -54.85 54.85 o
0 8 8 7004.87 7479.75 218.96 o
2 8 8 5328.73 5649.13 148.41 o
4 8 8 3927.39 4177.01 122.15 o
1 9 8 0.90 18.69 76.97 o
3 9 8 80.26 25.11 122.45 o
1 2 9 1158.64 1088.30 24.50 o
2 3 9 100.56 118.05 16.59 o
1 4 9 260.85 281.92 18.32 o
3 4 9 21.10 9.06 20.32 o
2 5 9 582.30 573.11 29.46 o
4 5 9 190.67 208.76 29.60 o
1 6 9 99.32 140.10 27.49 o
3 6 9 5.19 -31.14 31.14 o
5 6 9 96.66 91.96 51.36 o
2 7 9 44.20 30.37 40.24 o
4 7 9 5.30 8.60 54.27 o
6 7 9 3.09 -16.69 74.15 o
1 8 9 153.39 171.32 52.43 o
3 8 9 21.61 49.60 65.79 o
2 9 9 87.70 122.31 109.97 o
0 0 10 603.74 722.06 61.49 o
1 1 10 21298.79 21175.06 286.77 o
0 2 10 42.82 41.81 22.56 o
2 2 10 23.06 3.34 26.61 o
1 3 10 13510.48 13429.83 148.79 o
3 3 10 16747.37 16282.48 251.53 o
0 4 10 83.38 100.39 25.49 o
2 4 10 42.92 36.29 20.75 o
4 4 10 67.33 16.30 35.67 o
1 5 10 11304.62 11265.57 148.05 o
3 5 10 8719.10 8843.32 126.01 o
5 5 10 6503.33 6502.76 330.91 o
0 6 10 178.41 99.22 43.57 o
2 6 10 2.08 -22.51 38.75 o
4 6 10 12.80 4.75 41.27 o
6 6 10 90.74 145.17 135.56 o
1 7 10 7237.18 7677.55 151.61 o
3 7 10 4564.18 4726.86 114.52 o
5 7 10 4269.23 4154.33 142.67 o
0 8 10 7.93 36.51 94.00 o
2 8 10 8.08 76.37 59.65 o
4 8 10 13.76 -31.38 141.79 o
1 2 11 28.32 34.35 16.87 o
2 3 11 15.13 32.94 23.19 o
1 4 11 0.33 29.03 21.26 o
3 4 11 3.53 1.56 25.55 o
2 5 11 26.76 37.27 32.00 o
4 5 11 0.02 59.30 51.17 o
1 6 11 17.41 28.83 50.14 o
3 6 11 7.85 103.61 52.30 o
5 6 11 8.99 51.00 64.61 o
2 7 11 4.79 1.05 49.77 o
4 7 11 0.57 65.90 75.40 o
1 8 11 1.06 -6.18 77.05 o
3 8 11 0.92 -60.41 113.34 o
0 0 12 9045.33 9546.67 303.45 o
1 1 12 58.28 80.68 28.48 o
0 2 12 15117.06 14938.76 262.61 o
2 2 12 12009.04 11902.32 210.21 o
1 3 12 222.87 227.12 24.31 o
3 3 12 214.91 178.95 36.92 o
0 4 12 14111.87 14011.02 247.77 o
2 4 12 8592.51 8442.73 118.18 o
4 4 12 5467.51 5306.42 194.42 o
1 5 12 13.23 -6.21 30.91 o
3 5 12 1.24 23.07 44.04 o
5 5 12 11.32 -2.75 83.76 o
0 6 12 5054.61 5071.58 187.44 o
2 6 12 6610.16 6782.80 170.30 o
4 6 12 6049.82 6392.27 154.35 o
1 7 12 23.15 75.88 57.49 o
3 7 12 197.08 203.95 72.28 o
0 8 12 3270.30 3540.70 213.04 o
1 2 13 420.32 478.49 28.82 o
2 3 13 40.56 28.19 27.79 o
1 4 13 118.00 119.24 30.35 o
3 4 13 17.76 67.25 34.57 o
2 5 13 330.69 259.83 44.71 o
4 5 13 84.23 136.81 56.05 o
1 6 13 66.25 97.02 58.91 o
3 6 13 8.19 194.34 68.31 o
2 7 13 17.81 28.40 71.70 o
0 0 14 227.38 339.33 101.69 o
1 1 14 9096.65 9439.93 186.66 o
0 2 14 73.98 93.52 37.98 o
2 2 14 0.74 91.01 40.75 o
1 3 14 10030.46 9818.91 138.65 o
3 3 14 5175.61 5339.34 134.08 o
0 4 14 152.73 135.50 53.96 o
2 4 14 1.66 41.21 37.60 o
4 4 14 7.45 43.31 161.51 o
1 5 14 5857.92 5965.45 193.46 o
3 5 14 5470.66 5252.67 122.21 o
5 5 14 3863.24 3733.93 185.63 o
0 6 14 52.60 128.32 83.14 o
2 6 14 42.88 135.13 85.50 o
1 7 14 3310.09 3653.15 120.85 o
1 2 15 0.01 -36.01 36.01 o
2 3 15 5.25 -38.64 38.64 o
1 4 15 5.02 81.65 43.62 o
3 4 15 0.01 1.23 58.62 o
2 5 15 0.00 86.57 65.55 o
4 5 15 1.65 180.12 109.97 o
1 6 15 3.14 80.73 88.09 o
0 0 16 9686.68 9458.21 456.95 o
1 1 16 58.11 54.62 59.41 o
0 2 16 6262.52 6680.20 193.51 o
2 2 16 6244.58 5899.54 163.50 o
1 3 16 16.21 119.49 45.56 o
3 3 16 137.46 32.63 73.93 o
0 4 16 3940.27 3599.54 152.08 o
2 4 16 5198.18 5011.00 119.03 o
4 4 16 4865.61 4349.20 234.81 o
1 5 16 3.28 13.15 66.45 o
1 2 17 167.36 273.56 51.50 o
2 3 17 23.25 25.25 61.00 o
1 4 17 44.05 75.56 80.64 o
0 0 18 250.23 119.50 165.09 o
1 1 18 5289.68 5270.12 182.25 o
0 2 18 2.96 86.76 97.39 o
2 2 18 20.57 132.80 91.71 o
1 3 18 3312.19 3327.67 116.61 o