#------------------------------------------------------------------------------
#$Date: 2023-05-06 13:21:51 +0300 (Sat, 06 May 2023) $
#$Revision: 283567 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/21/2312104.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_2312104
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   12.5276
_cell_length_b                   12.5276
_cell_length_c                   12.5276
_exptl_crystal_F_000             2488.00
_reflns_d_resolution_high        0.5352
_cod_data_source_file            pk2684Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' Ruben3_0m_b.res in Ia-3d'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1064.12
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'
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 2 17632.69 17403.24 113.91 o
0 2 2 322398.66 327946.44 2504.55 o
1 2 3 17147.69 16845.70 86.69 o
2 3 3 54970.70 57633.12 342.54 o
0 0 4 976325.88 885844.75 8327.12 o
0 2 4 202423.77 201834.56 1023.33 o
2 2 4 504899.31 506923.22 2673.60 o
1 3 4 10991.48 12089.95 72.16 o
0 4 4 84533.35 82772.56 700.78 o
4 4 4 14567.14 14739.91 395.53 o
1 2 5 40.45 205.69 22.31 o
2 3 5 265.25 184.02 23.37 o
1 4 5 29.85 61.58 21.72 o
3 4 5 1549.73 1636.36 41.49 o
2 5 5 113.55 194.86 33.37 o
1 1 6 4005.13 4957.87 73.04 o
0 2 6 243006.61 250699.19 1338.57 o
1 3 6 18544.50 18862.28 116.66 o
3 3 6 12353.16 12208.72 133.46 o
0 4 6 182660.02 183928.55 1278.52 o
2 4 6 574667.62 592632.88 2447.25 o
1 5 6 1901.24 1760.55 47.66 o
3 5 6 16418.94 16362.88 96.93 o
5 5 6 4163.33 4154.60 72.72 o
0 6 6 140786.86 143660.48 1090.98 o
4 6 6 422440.53 431679.59 1771.85 o
1 2 7 12975.17 12956.67 92.86 o
2 3 7 21361.79 21253.38 134.41 o
1 4 7 2849.55 2868.21 51.94 o
3 4 7 2112.45 2101.23 39.84 o
2 5 7 15047.74 14814.25 86.69 o
4 5 7 2741.15 2591.09 42.72 o
1 6 7 17528.78 17174.63 98.71 o
3 6 7 6313.14 6118.62 58.64 o
5 6 7 502.15 515.79 32.84 o
2 7 7 1841.01 1902.88 59.54 o
6 7 7 19201.65 19044.24 153.74 o
0 0 8 1132356.50 1034772.06 10727.27 o
0 2 8 2124.96 2120.92 63.82 o
2 2 8 168206.42 169722.94 808.41 o
1 3 8 201.29 237.89 27.02 o
0 4 8 490405.97 494770.78 2129.73 o
2 4 8 81881.27 80089.42 275.40 o
4 4 8 142924.78 144039.45 636.94 o
1 5 8 3813.36 3558.14 51.16 o
3 5 8 10082.44 9746.40 78.16 o
0 6 8 58.22 108.15 39.67 o
2 6 8 99453.65 100871.46 322.91 o
4 6 8 62885.74 61874.61 227.23 o
6 6 8 80079.35 80301.03 407.00 o
1 7 8 324.82 288.67 32.59 o
3 7 8 2953.66 2990.00 49.83 o
5 7 8 20.14 -33.34 33.34 o
0 8 8 600561.94 619966.12 3435.22 o
4 8 8 260707.58 264808.12 1114.70 o
8 8 8 424216.44 433680.34 3393.09 o
1 2 9 4361.71 4186.11 51.10 o
2 3 9 1722.78 1840.25 39.26 o
1 4 9 6963.22 6654.54 66.01 o
3 4 9 394.18 366.22 32.21 o
2 5 9 3924.03 3871.55 54.10 o
4 5 9 44.15 38.89 31.38 o
1 6 9 243.29 301.71 32.12 o
3 6 9 1602.47 1545.76 42.14 o
5 6 9 1683.79 1831.35 47.57 o
2 7 9 4890.86 4873.77 62.08 o
4 7 9 193.27 107.91 36.38 o
6 7 9 504.07 500.08 43.64 o
1 8 9 2385.13 2302.26 49.47 o
3 8 9 802.40 720.85 42.97 o
5 8 9 741.98 629.04 46.73 o
7 8 9 4.05 -48.38 48.38 o
2 9 9 1255.27 1131.64 67.36 o
6 9 9 11448.64 11640.18 176.93 o
1 1 10 13991.09 13808.57 121.86 o
0 2 10 46897.72 47114.45 254.42 o
1 3 10 4762.48 4685.81 58.32 o
3 3 10 5809.26 5709.14 90.69 o
0 4 10 84951.27 83904.22 391.65 o
2 4 10 328299.72 333016.12 954.52 o
1 5 10 499.24 509.32 34.56 o
3 5 10 409.24 433.79 35.82 o
5 5 10 649.30 668.60 59.38 o
0 6 10 61376.44 61630.53 311.56 o
2 6 10 896.69 785.75 39.48 o
4 6 10 248920.08 252930.50 759.32 o
1 7 10 2988.51 3017.93 54.80 o
3 7 10 5709.14 5692.50 72.79 o
5 7 10 5966.91 6082.95 79.54 o
7 7 10 1314.53 1423.21 86.10 o
0 8 10 528.28 705.63 60.27 o
2 8 10 70854.25 71274.97 267.78 o
4 8 10 52079.48 51769.63 233.52 o
6 8 10 67498.31 67220.38 304.82 o
1 9 10 3693.11 3728.60 70.19 o
3 9 10 3645.11 3712.78 74.74 o
5 9 10 4284.30 4273.53 86.94 o
7 9 10 2397.18 2374.42 77.83 o
9 9 10 113.20 33.06 88.86 o
0 10 10 110582.52 113380.34 858.33 o
4 10 10 203113.88 208560.81 1122.08 o
8 10 10 54399.39 54320.07 420.47 o
1 2 11 2981.77 3046.07 50.00 o
2 3 11 7429.12 7576.15 75.65 o
1 4 11 340.24 270.93 35.43 o
3 4 11 0.08 -11.03 36.13 o
2 5 11 6223.64 6121.35 73.83 o
4 5 11 162.38 131.90 39.67 o
1 6 11 8382.42 8448.87 85.89 o
3 6 11 153.44 112.33 40.92 o
5 6 11 3030.67 3032.72 64.89 o
2 7 11 1899.36 2035.60 55.30 o
4 7 11 2584.20 2471.40 62.99 o
6 7 11 1858.95 1840.22 66.12 o
1 8 11 775.72 757.87 49.43 o
3 8 11 229.30 238.19 49.63 o
5 8 11 74.10 100.19 52.00 o
7 8 11 700.99 660.74 64.56 o
2 9 11 1413.28 1338.63 60.57 o
4 9 11 1569.06 1431.36 68.31 o
6 9 11 9015.97 9167.47 130.91 o
8 9 11 877.87 726.59 73.23 o
1 10 11 1560.53 1563.14 67.06 o
3 10 11 5498.41 5569.97 101.65 o
5 10 11 4963.68 5214.97 104.40 o
7 10 11 1568.72 1431.47 80.43 o
9 10 11 291.55 288.30 73.43 o
2 11 11 3280.48 3384.78 125.10 o
6 11 11 721.84 644.14 106.19 o
10 11 11 1348.22 1114.17 136.83 o
0 0 12 160305.03 160707.67 1473.38 o
0 2 12 47790.41 46683.47 275.50 o
2 2 12 276917.38 279773.62 1176.49 o
1 3 12 2585.58 2550.34 55.17 o
0 4 12 81125.70 81626.33 412.42 o
2 4 12 81.78 132.45 40.13 o
4 4 12 12361.12 12269.74 162.53 o
1 5 12 16.62 64.38 40.47 o
3 5 12 704.81 669.77 49.15 o
0 6 12 39978.54 39133.55 274.14 o
2 6 12 198795.61 200918.98 692.23 o
4 6 12 507.26 532.03 53.89 o
6 6 12 175817.86 176929.80 976.10 o
1 7 12 322.74 330.78 50.48 o
3 7 12 626.87 546.50 54.74 o
5 7 12 490.17 369.74 59.06 o
0 8 12 177290.58 179264.11 924.06 o
2 8 12 30656.34 29905.41 201.76 o
4 8 12 50966.11 51036.18 266.61 o
6 8 12 27348.24 26664.10 192.24 o
8 8 12 148233.75 149918.11 907.22 o
1 9 12 1530.92 1494.69 68.21 o
3 9 12 299.99 205.30 61.54 o
5 9 12 7.71 -63.04 63.04 o
7 9 12 119.88 69.14 69.79 o
0 10 12 23213.91 22776.99 259.82 o
2 10 12 185670.62 189019.17 729.81 o
4 10 12 0.67 43.12 65.15 o
6 10 12 152547.41 154462.83 665.00 o
8 10 12 16565.47 15595.35 188.11 o
10 10 12 88772.48 85987.43 675.65 o
1 11 12 569.01 551.86 68.36 o
3 11 12 83.72 33.01 68.22 o
5 11 12 30.21 37.60 71.10 o
7 11 12 39.29 -24.99 77.16 o
9 11 12 156.33 99.98 88.14 o
0 12 12 64499.88 65091.81 670.75 o
4 12 12 3529.59 3095.45 140.10 o
8 12 12 42303.79 42060.31 432.20 o
12 12 12 3288.06 2383.21 373.48 o
1 2 13 4041.25 4198.82 70.09 o
2 3 13 1058.56 1122.17 52.94 o
1 4 13 0.78 -44.85 44.85 o
3 4 13 1039.99 922.30 55.47 o
2 5 13 7982.75 7949.10 102.43 o
4 5 13 696.85 701.89 59.77 o
1 6 13 7257.43 7227.69 106.22 o
3 6 13 5376.05 5279.54 95.73 o
5 6 13 1863.54 1716.21 74.76 o
2 7 13 1403.60 1417.08 70.59 o
4 7 13 463.42 311.33 63.94 o
6 7 13 928.89 968.20 72.82 o
1 8 13 15.01 24.31 60.34 o
3 8 13 88.14 1.99 63.66 o
5 8 13 1812.01 1703.69 80.85 o
7 8 13 1362.39 1340.24 83.79 o
2 9 13 3387.34 3551.18 94.14 o
4 9 13 83.60 -7.90 68.68 o
6 9 13 2125.43 2100.70 92.50 o
8 9 13 23.15 8.16 82.29 o
1 10 13 635.52 684.30 75.81 o
3 10 13 851.21 890.46 77.89 o
5 10 13 4327.22 4427.37 112.69 o
7 10 13 1638.82 1607.95 95.45 o
9 10 13 1491.42 1544.51 103.02 o
2 11 13 850.10 833.93 80.26 o
4 11 13 300.36 296.57 78.85 o
6 11 13 2762.85 2880.49 109.14 o
8 11 13 364.08 474.59 95.58 o
10 11 13 1006.40 802.27 106.92 o
1 12 13 43.99 -76.13 76.13 o
3 12 13 899.34 870.57 86.06 o
5 12 13 12.50 -57.60 84.79 o
7 12 13 277.90 222.48 93.01 o
9 12 13 645.62 602.24 104.81 o
11 12 13 161.73 -11.31 113.38 o
2 13 13 2193.07 2298.76 154.85 o
6 13 13 44.09 -41.21 128.31 o
10 13 13 2593.04 2675.61 196.83 o
1 1 14 1259.90 1150.74 82.96 o
0 2 14 79100.79 79177.17 491.58 o
1 3 14 1394.11 1404.54 64.90 o
3 3 14 4132.58 4235.38 118.58 o
0 4 14 34644.40 34713.78 291.59 o
2 4 14 241221.06 245987.59 893.33 o
1 5 14 4219.10 4364.57 95.22 o
3 5 14 2156.52 2340.54 78.72 o
5 5 14 2434.39 2435.39 118.95 o
0 6 14 49469.62 49423.61 409.20 o
2 6 14 76.69 8.37 64.09 o
4 6 14 152642.39 154400.70 638.43 o
1 7 14 1676.76 1754.65 79.76 o
3 7 14 1872.41 1852.86 81.04 o
5 7 14 2803.99 2971.84 94.48 o
7 7 14 170.70 113.75 103.42 o
0 8 14 769.94 803.81 107.50 o
2 8 14 39013.96 37557.34 244.66 o
4 8 14 22628.88 22012.93 207.09 o
6 8 14 46418.51 45881.77 289.35 o
1 9 14 2488.26 2441.03 95.43 o
3 9 14 681.28 664.30 78.08 o
5 9 14 1127.07 1164.70 90.29 o
7 9 14 3004.12 3132.83 112.78 o
9 9 14 2330.33 2753.97 169.63 o
0 10 14 58470.29 57160.29 491.85 o
2 10 14 70.08 42.65 78.45 o
4 10 14 109615.84 110433.98 554.32 o
6 10 14 431.06 565.74 91.76 o
8 10 14 41979.97 42218.13 324.75 o
1 11 14 967.63 975.50 91.02 o
3 11 14 1803.56 1691.04 100.09 o
5 11 14 517.29 486.43 94.26 o
7 11 14 1211.91 1177.04 107.47 o
9 11 14 1579.04 1620.86 116.80 o
11 11 14 2816.11 2346.85 199.52 o
0 12 14 19037.66 18956.87 330.00 o
2 12 14 91581.03 92266.82 510.16 o
4 12 14 9.31 -80.66 90.67 o
6 12 14 101798.40 102805.21 555.76 o
8 12 14 15437.93 15697.71 230.63 o
10 12 14 75738.64 76757.05 503.58 o
1 13 14 3057.71 3187.45 127.09 o
3 13 14 981.87 893.80 101.14 o
5 13 14 1514.56 1474.57 113.63 o
7 13 14 1082.88 946.53 113.60 o
9 13 14 1858.75 1944.41 132.96 o
11 13 14 566.48 515.41 132.82 o
13 13 14 1169.18 1247.90 277.88 o
0 14 14 24274.65 23316.57 662.43 o
4 14 14 61553.10 61868.64 593.94 o
8 14 14 39677.57 39901.55 488.20 o
12 14 14 77099.71 78944.47 921.05 o
1 2 15 717.43 614.99 66.11 o
2 3 15 235.02 238.33 64.34 o
1 4 15 1.46 -26.74 65.70 o
3 4 15 0.04 -13.62 64.89 o
2 5 15 4377.94 4253.31 103.04 o
4 5 15 36.92 -54.59 67.55 o
1 6 15 3764.29 3947.22 104.96 o
3 6 15 938.82 945.94 78.88 o
5 6 15 1119.46 1123.36 85.58 o
2 7 15 316.32 318.63 73.76 o
4 7 15 16.25 66.81 74.88 o
6 7 15 1387.38 1298.77 90.91 o
1 8 15 752.52 701.14 82.02 o
3 8 15 23.92 36.99 76.72 o
5 8 15 1536.52 1507.52 95.30 o
7 8 15 359.87 345.55 89.68 o
2 9 15 4050.69 4096.94 118.82 o
4 9 15 157.14 78.09 83.42 o
6 9 15 1175.99 1021.65 98.87 o
8 9 15 99.48 143.37 96.73 o
1 10 15 253.29 140.33 88.87 o
3 10 15 665.32 601.16 96.02 o
5 10 15 2835.82 3197.71 122.80 o
7 10 15 1105.73 928.22 104.29 o
9 10 15 2328.89 2351.09 127.21 o
2 11 15 2162.16 2183.37 115.50 o
4 11 15 394.17 306.08 97.82 o
6 11 15 1358.12 1377.26 111.32 o
8 11 15 1009.21 954.11 114.93 o
10 11 15 2198.44 2346.39 134.63 o
1 12 15 216.43 103.84 100.62 o
3 12 15 128.39 -31.11 98.21 o
5 12 15 312.50 202.38 103.03 o
7 12 15 73.33 109.78 106.80 o
9 12 15 630.88 560.40 118.60 o
11 12 15 14.97 137.96 126.85 o
2 13 15 2324.27 2352.53 128.18 o
4 13 15 82.00 227.44 107.92 o
6 13 15 508.52 579.09 114.06 o
8 13 15 139.07 40.99 116.13 o
10 13 15 2415.41 2301.59 150.84 o
12 13 15 13.66 223.30 197.58 o
1 14 15 1870.40 1853.64 137.41 o
3 14 15 1162.06 1221.67 127.17 o
5 14 15 1259.86 1092.34 123.88 o
7 14 15 461.05 333.79 121.44 o
9 14 15 1336.92 1206.91 150.57 o
11 14 15 523.79 569.64 198.94 o
2 15 15 3534.37 3227.41 221.27 o
6 15 15 1408.58 1024.12 199.06 o
0 0 16 232608.00 237805.92 2729.85 o
0 2 16 97.49 -76.00 97.21 o
2 2 16 50526.28 49793.17 417.95 o
1 3 16 553.58 399.19 73.34 o
0 4 16 145976.52 147727.86 949.58 o
2 4 16 26719.17 26398.79 218.51 o
4 4 16 59366.99 57996.46 485.05 o
1 5 16 945.34 1069.32 88.57 o
3 5 16 183.57 115.50 76.47 o
0 6 16 186.95 139.28 116.89 o
2 6 16 38646.93 38371.61 279.92 o
4 6 16 18914.29 17743.62 204.89 o
6 6 16 40635.64 39996.04 425.63 o
1 7 16 1147.20 1095.28 92.09 o
3 7 16 141.68 -31.21 82.05 o
5 7 16 656.44 545.44 90.95 o
0 8 16 226303.61 229323.39 1498.64 o
2 8 16 9.40 -54.60 85.42 o
4 8 16 104539.06 104691.16 558.82 o
6 8 16 0.01 -88.92 91.29 o
8 8 16 191956.22 197138.97 1375.76 o
1 9 16 464.25 404.40 95.34 o
3 9 16 52.25 37.01 90.88 o
5 9 16 93.39 41.90 93.09 o
7 9 16 229.29 155.15 100.31 o
0 10 16 6.43 184.54 137.47 o
2 10 16 45597.89 45509.61 347.95 o
4 10 16 10494.98 10576.34 190.37 o
6 10 16 40019.33 40233.46 326.20 o
8 10 16 290.35 202.27 112.04 o
10 10 16 21782.19 20281.71 406.53 o
1 11 16 107.81 138.72 103.96 o
3 11 16 45.05 -102.52 102.52 o
5 11 16 344.19 346.72 108.37 o
7 11 16 944.27 820.05 120.90 o
9 11 16 244.49 248.43 119.64 o
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