#------------------------------------------------------------------------------
#$Date: 2023-11-28 09:31:58 +0200 (Tue, 28 Nov 2023) $
#$Revision: 287825 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312361.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_2312361
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.2008
_cell_length_b                   6.2008
_cell_length_c                   9.6937
_exptl_crystal_F_000             444.67
_reflns_d_resolution_high        0.5784
_cod_data_source_file            wm5690IVsup5.hkl
_cod_data_source_block           IV
_shelx_title                     ' asr-161-a02_a.res in I4/mcm'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            224.12
_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 17578.38 18192.44 61.11 o
0 2 0 17886.04 18344.84 58.94 o
2 2 0 29757.82 29454.17 98.41 o
1 3 0 50231.02 48939.92 86.86 o
3 3 0 726.99 727.33 15.49 o
0 4 0 1250.91 1230.28 19.46 o
2 4 0 21382.77 21494.54 74.08 o
4 4 0 26570.31 26760.54 150.29 o
1 5 0 13056.18 13057.51 71.48 o
3 5 0 9199.03 9139.50 53.71 o
5 5 0 5517.63 5496.14 63.26 o
0 6 0 25358.39 25442.29 111.56 o
2 6 0 5047.14 5112.48 46.99 o
4 6 0 1552.90 1513.74 26.51 o
6 6 0 9300.53 9325.68 97.39 o
1 7 0 1771.75 1677.20 28.24 o
3 7 0 16241.05 16228.01 104.87 o
5 7 0 4503.03 4555.58 53.98 o
7 7 0 349.67 289.46 25.17 o
0 8 0 8115.31 8400.74 141.15 o
2 8 0 4122.36 4079.14 55.39 o
4 8 0 1926.62 1880.12 42.30 o
6 8 0 3280.42 3251.81 53.27 o
1 9 0 5061.88 5080.31 74.16 o
3 9 0 1263.37 1278.31 36.09 o
5 9 0 2724.53 2728.29 52.92 o
0 10 0 312.40 292.63 22.92 o
2 10 0 3446.54 3532.52 57.92 o
1 2 1 5157.18 5296.89 15.27 o
2 3 1 618.36 608.60 6.14 o
1 4 1 999.17 954.49 7.36 o
3 4 1 85.24 81.75 2.69 o
2 5 1 2935.69 2969.55 20.81 o
4 5 1 681.34 639.22 9.70 o
1 6 1 620.07 557.63 12.26 o
3 6 1 134.35 130.32 5.36 o
5 6 1 480.72 476.58 10.94 o
2 7 1 70.78 64.76 4.97 o
4 7 1 51.11 42.57 4.77 o
6 7 1 0.85 8.54 3.17 o
1 8 1 596.35 552.70 16.91 o
3 8 1 66.91 68.09 6.90 o
5 8 1 485.89 474.19 14.41 o
7 8 1 28.97 31.63 15.95 o
2 9 1 428.74 423.59 15.34 o
4 9 1 81.33 61.84 5.93 o
1 10 1 1.42 -0.45 4.34 o
3 10 1 6.59 8.60 7.01 o
0 0 2 24232.34 25168.11 123.79 o
1 1 2 8428.93 8524.47 21.89 o
0 2 2 7832.75 7921.88 20.97 o
2 2 2 8560.78 8411.47 28.02 o
1 3 2 10363.69 10171.71 24.18 o
3 3 2 2577.09 2576.55 23.00 o
0 4 2 2977.81 2991.18 19.62 o
2 4 2 5960.35 6014.93 23.09 o
4 4 2 5789.67 5901.16 39.02 o
1 5 2 4469.25 4515.64 23.56 o
3 5 2 3749.20 3773.09 24.16 o
5 5 2 2774.93 2802.12 34.91 o
0 6 2 5640.12 5794.95 43.51 o
2 6 2 2856.51 2876.23 26.80 o
4 6 2 1955.25 1953.30 19.34 o
6 6 2 2995.56 2979.17 44.08 o
1 7 2 2064.60 2043.69 26.51 o
3 7 2 4028.68 4080.02 35.13 o
5 7 2 2220.64 2195.67 26.60 o
7 7 2 1084.30 1040.64 30.18 o
0 8 2 2868.07 2938.14 54.12 o
2 8 2 2276.07 2250.75 29.92 o
4 8 2 1729.14 1730.12 25.75 o
6 8 2 1696.03 1729.57 28.86 o
1 9 2 2246.59 2210.85 35.97 o
3 9 2 1401.76 1371.68 26.08 o
5 9 2 1552.68 1547.65 37.31 o
0 10 2 1038.70 1003.95 40.64 o
2 10 2 1696.12 1657.63 31.19 o
1 2 3 8965.09 8894.94 16.78 o
2 3 3 1123.53 1140.41 8.81 o
1 4 3 1946.25 1882.35 12.20 o
3 4 3 161.83 147.23 3.17 o
2 5 3 5634.94 5650.91 25.24 o
4 5 3 1345.10 1348.87 14.93 o
1 6 3 1165.07 1158.11 11.75 o
3 6 3 248.43 244.29 6.80 o
5 6 3 913.04 937.92 15.28 o
2 7 3 153.24 150.74 6.39 o
4 7 3 107.20 96.55 5.44 o
6 7 3 2.21 1.39 3.92 o
1 8 3 1180.38 1172.49 22.32 o
3 8 3 129.13 122.12 7.14 o
5 8 3 968.07 995.80 20.19 o
2 9 3 824.33 806.42 19.95 o
4 9 3 159.93 145.63 8.31 o
1 10 3 1.54 -0.80 4.92 o
3 10 3 11.85 -10.11 10.11 o
0 0 4 1593.08 1602.75 32.60 o
1 1 4 40748.85 39731.28 70.15 o
0 2 4 33767.56 32841.31 52.75 o
2 2 4 16201.75 16092.71 44.14 o
1 3 4 5702.61 5657.96 18.23 o
3 3 4 36977.59 36532.84 111.23 o
0 4 4 37566.29 37249.41 114.72 o
2 4 4 8401.41 8373.02 31.69 o
4 4 4 1914.96 1922.30 20.30 o
1 5 4 9552.35 9652.08 34.49 o
3 5 4 8702.29 8798.81 38.81 o
5 5 4 6584.59 6603.34 53.33 o
0 6 4 1490.16 1523.77 22.47 o
2 6 4 10045.30 10003.75 42.56 o
4 6 4 11234.04 11304.63 51.96 o
6 6 4 1320.12 1344.52 29.81 o
1 7 4 11449.34 11463.10 56.20 o
3 7 4 747.79 755.82 15.00 o
5 7 4 3297.06 3265.43 36.35 o
7 7 4 5859.39 5993.47 81.43 o
0 8 4 2447.58 2472.46 49.41 o
2 8 4 4402.47 4381.25 42.23 o
4 8 4 5040.29 5041.85 49.34 o
6 8 4 1880.51 1875.03 30.91 o
1 9 4 2209.82 2202.06 34.98 o
3 9 4 4693.34 4718.57 49.82 o
5 9 4 1894.66 1866.95 92.36 o
0 10 4 5743.94 5784.19 87.78 o
2 10 4 1566.68 1576.71 68.24 o
1 2 5 290.52 284.16 3.69 o
2 3 5 53.42 53.48 2.23 o
1 4 5 51.80 48.37 2.73 o
3 4 5 6.34 8.95 1.41 o
2 5 5 202.38 187.53 5.18 o
4 5 5 38.25 29.73 2.60 o
1 6 5 53.59 39.13 3.03 o
3 6 5 13.55 14.30 2.12 o
5 6 5 42.33 42.19 3.44 o
2 7 5 1.18 0.16 2.41 o
4 7 5 1.56 0.70 3.26 o
6 7 5 0.01 2.60 3.88 o
1 8 5 36.95 36.35 4.31 o
3 8 5 5.45 6.02 3.77 o
5 8 5 31.70 21.82 4.65 o
2 9 5 37.85 26.98 4.12 o
4 9 5 6.24 9.31 4.49 o
1 10 5 1.21 4.72 10.73 o
0 0 6 15.14 19.30 4.83 o
1 1 6 10396.14 10316.01 26.24 o
0 2 6 9026.68 8950.51 31.93 o
2 2 6 3948.68 3979.98 23.16 o
1 3 6 1065.69 1058.13 8.93 o
3 3 6 12609.57 12709.24 54.49 o
0 4 6 12198.50 12300.13 53.13 o
2 4 6 2380.21 2398.90 16.47 o
4 4 6 624.02 604.31 13.32 o
1 5 6 3233.14 3232.32 22.16 o
3 5 6 3021.98 3063.18 24.45 o
5 5 6 2788.73 2835.09 37.81 o
0 6 6 439.97 402.38 14.15 o
2 6 6 3998.47 3998.91 30.74 o
4 6 6 4851.69 5005.45 35.62 o
6 6 6 695.28 667.29 24.21 o
1 7 6 4785.68 4880.95 37.01 o
3 7 6 394.10 377.09 11.68 o
5 7 6 1745.52 1718.93 26.30 o
0 8 6 1310.67 1308.06 36.77 o
2 8 6 2117.19 2086.27 29.51 o
4 8 6 2453.31 2445.57 34.13 o
6 8 6 1152.84 1072.38 124.36 o
1 9 6 1180.89 1156.44 26.77 o
3 9 6 2554.79 2592.02 41.73 o
1 2 7 5403.75 5427.88 16.83 o
2 3 7 754.08 739.89 9.05 o
1 4 7 1280.66 1292.05 13.47 o
3 4 7 111.66 106.50 4.07 o
2 5 7 3889.62 3869.21 27.77 o
4 5 7 937.69 935.10 14.10 o
1 6 7 830.92 798.48 13.47 o
3 6 7 181.77 176.33 6.97 o
5 6 7 681.96 676.70 15.44 o
2 7 7 103.64 108.46 6.36 o
4 7 7 75.48 71.31 5.20 o
6 7 7 1.48 -2.55 3.80 o
1 8 7 866.22 864.95 20.96 o
3 8 7 98.10 91.24 6.50 o
5 8 7 743.45 767.86 23.76 o
2 9 7 642.49 637.34 19.93 o
0 0 8 29085.63 29514.18 169.75 o
1 1 8 8727.01 8644.08 66.45 o
0 2 8 9064.36 9072.32 32.51 o
2 2 8 11550.04 11616.23 40.23 o
1 3 8 15935.25 15960.71 39.84 o
3 3 8 3030.59 3046.36 30.80 o
0 4 8 3292.24 3277.75 29.99 o
2 4 8 9461.79 9527.87 41.17 o
4 4 8 10387.39 10400.40 62.52 o
1 5 8 7253.65 7219.15 38.57 o
3 5 8 5489.71 5524.04 35.28 o
5 5 8 3928.48 3945.98 51.67 o
0 6 8 9542.21 9704.50 75.29 o
2 6 8 4194.16 4226.41 37.11 o
4 6 8 2402.04 2407.58 26.59 o
6 6 8 4322.37 4382.04 63.60 o
1 7 8 2496.59 2519.52 29.34 o
3 7 8 6675.55 6665.74 53.46 o
5 7 8 3029.57 3054.11 36.73 o
0 8 8 4476.99 4529.90 68.11 o
2 8 8 2944.66 3004.10 41.39 o
4 8 8 1846.85 1872.55 30.95 o
1 9 8 2909.44 2845.54 45.82 o
1 2 9 262.46 206.59 7.58 o
2 3 9 23.67 20.18 1.77 o
1 4 9 83.56 77.99 3.94 o
3 4 9 4.93 5.81 1.77 o
2 5 9 192.83 194.59 6.60 o
4 5 9 61.21 57.92 3.36 o
1 6 9 30.14 22.29 2.84 o
3 6 9 5.01 4.81 2.45 o
5 6 9 26.09 26.36 5.56 o
2 7 9 14.78 14.08 3.24 o
4 7 9 8.30 9.18 3.44 o
1 8 9 54.41 38.77 5.59 o
3 8 9 4.44 -1.17 4.33 o
0 0 10 15258.29 15314.03 125.86 o
1 1 10 1111.62 1144.39 24.67 o
0 2 10 1355.75 1291.24 25.83 o
2 2 10 3597.52 3682.22 43.62 o
1 3 10 7250.95 7220.71 35.29 o
3 3 10 33.03 30.24 4.31 o
0 4 10 75.74 89.77 7.21 o
2 4 10 3794.20 3908.98 30.93 o
4 4 10 5795.30 5782.38 52.18 o
1 5 10 2518.50 2477.11 26.69 o
3 5 10 2129.42 2167.80 26.31 o
5 5 10 1572.16 1642.40 54.73 o
0 6 10 5937.24 6110.13 66.70 o
2 6 10 1254.16 1209.49 21.99 o
4 6 10 505.24 450.94 16.23 o
1 7 10 567.49 561.29 18.32 o
3 7 10 4580.24 4714.43 63.15 o
5 7 10 1509.15 1536.87 82.59 o
0 8 10 2426.47 2316.83 68.73 o
2 8 10 1381.72 1431.10 48.89 o
1 2 11 1479.02 1470.21 19.90 o
2 3 11 229.49 218.73 8.84 o
1 4 11 346.72 374.96 11.57 o
3 4 11 33.88 23.23 3.77 o
2 5 11 1167.80 1143.37 22.56 o
4 5 11 278.64 272.35 12.44 o
1 6 11 271.30 256.02 11.79 o
3 6 11 63.27 50.01 5.84 o
5 6 11 240.58 204.13 18.69 o
2 7 11 25.94 29.66 4.79 o
4 7 11 21.26 10.26 13.21 o
1 8 11 283.19 293.50 66.57 o
0 0 12 5526.63 5545.50 123.21 o
1 1 12 7009.97 6967.29 72.37 o
0 2 12 6440.54 6418.32 67.01 o
2 2 12 5705.09 5694.96 62.28 o
1 3 12 4956.88 4977.18 42.91 o
3 3 12 5423.89 5521.83 75.63 o
0 4 12 5804.40 5851.93 67.63 o
2 4 12 4420.56 4403.30 44.62 o
4 4 12 3135.65 3021.16 62.92 o
1 5 12 3939.59 3985.97 46.49 o
3 5 12 3727.04 3665.82 44.22 o
5 5 12 2768.91 2732.30 100.14 o
0 6 12 3124.43 3058.00 60.53 o
2 6 12 3268.85 3264.07 46.07 o
4 6 12 2854.01 2813.17 68.13 o
1 7 12 3016.53 3009.29 52.01 o
1 2 13 497.71 490.61 15.12 o
2 3 13 60.31 54.02 5.09 o
1 4 13 144.16 158.70 8.75 o
3 4 13 11.03 9.38 4.66 o
2 5 13 409.74 375.60 16.13 o
4 5 13 118.96 131.11 16.03 o
1 6 13 79.79 65.38 6.42 o
3 6 13 16.20 22.59 13.87 o
0 0 14 44.58 55.34 18.70 o
1 1 14 3316.95 3342.30 61.84 o
0 2 14 2955.47 2946.25 51.47 o
2 2 14 1571.40 1523.33 41.24 o
1 3 14 568.75 541.40 16.16 o
3 3 14 4612.26 4764.80 78.39 o
0 4 14 4515.84 4597.53 73.10 o
2 4 14 1139.89 1084.79 27.38 o
4 4 14 388.60 506.14 66.47 o
1 5 14 1441.81 1434.58 33.43 o
3 5 14 1465.44 1431.26 96.33 o
1 2 15 162.52 173.94 9.68 o
2 3 15 31.92 27.07 4.55 o
1 4 15 34.16 41.40 9.20 o
0 0 16 2500.26 2372.43 101.86 o
1 1 16 3650.50 3693.56 64.74 o
0 2 16 3560.63 3617.27 96.12 o
2 2 16 2891.62 3040.08 321.32 o
1 3 16 2468.37 2331.92 121.21 o