#------------------------------------------------------------------------------
#$Date: 2023-09-09 04:37:05 +0300 (Sat, 09 Sep 2023) $
#$Revision: 286285 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022856.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_2022856
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.6935
_cell_length_b                   7.2024
_cell_length_c                   12.7978
_exptl_crystal_F_000             412.00
_reflns_d_resolution_high        0.7824
_cod_data_source_file            hb8073Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' ico3a_auto_a.res in Imma'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            198.01
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-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
2 0 0 417.89 503.26 9.31 o
4 0 0 10868.45 9295.22 157.74 o
6 0 0 79.39 101.82 11.91 o
8 0 0 5943.93 6859.42 173.84 o
0 2 0 10082.95 9887.51 108.16 o
2 2 0 29980.72 31107.34 428.54 o
4 2 0 1964.69 2027.21 19.84 o
6 2 0 11999.84 11114.84 106.13 o
8 2 0 368.76 351.62 15.25 o
0 4 0 39208.50 42263.58 569.25 o
2 4 0 84.23 98.48 3.75 o
4 4 0 5592.49 5652.43 86.54 o
6 4 0 82.42 93.59 7.47 o
0 6 0 2066.58 2062.54 27.91 o
2 6 0 6308.45 6319.41 81.29 o
4 6 0 445.15 462.37 8.82 o
6 6 0 4498.87 4626.81 194.01 o
0 8 0 5987.36 5714.72 120.10 o
2 8 0 129.57 123.52 8.09 o
1 0 1 785.88 734.31 11.80 o
3 0 1 4624.88 4574.62 38.54 o
5 0 1 1359.32 1319.85 24.57 o
7 0 1 1050.56 1001.68 29.26 o
0 1 1 13688.79 14477.57 325.37 o
2 1 1 4000.25 3848.15 25.65 o
4 1 1 4374.15 4022.12 26.23 o
6 1 1 1505.39 1435.55 19.42 o
8 1 1 1368.94 1559.49 45.04 o
1 2 1 8889.49 9023.93 53.06 o
3 2 1 6.35 17.77 1.17 o
5 2 1 98.21 97.68 3.87 o
7 2 1 26.68 38.69 3.76 o
0 3 1 1921.50 1867.44 15.77 o
2 3 1 8795.77 8597.65 62.90 o
4 3 1 633.67 638.28 9.55 o
6 3 1 3705.41 3547.49 23.81 o
8 3 1 206.90 205.96 6.71 o
1 4 1 128.06 166.01 3.06 o
3 4 1 1744.64 1814.21 17.13 o
5 4 1 739.76 719.05 10.40 o
7 4 1 646.99 626.01 7.41 o
0 5 1 8919.35 9186.83 83.47 o
2 5 1 160.65 175.94 4.43 o
4 5 1 4944.14 4834.73 70.50 o
6 5 1 100.96 106.86 3.48 o
1 6 1 1295.26 1323.63 9.87 o
3 6 1 8.18 12.14 3.25 o
5 6 1 10.20 15.98 2.67 o
0 7 1 78.52 96.70 5.92 o
2 7 1 4890.34 4990.75 37.99 o
4 7 1 147.03 167.51 4.16 o
1 8 1 77.13 73.01 3.88 o
3 8 1 334.83 311.66 6.98 o
0 0 2 11325.62 11231.05 746.66 o
2 0 2 411.13 455.37 6.19 o
4 0 2 15526.93 14461.73 171.08 o
6 0 2 114.28 122.48 7.88 o
8 0 2 4971.11 5654.91 76.62 o
1 1 2 6.37 8.41 0.56 o
3 1 2 89.82 103.39 1.80 o
5 1 2 110.83 119.61 3.58 o
7 1 2 62.83 58.77 4.94 o
0 2 2 3659.91 3738.50 45.12 o
2 2 2 14951.29 15132.74 88.34 o
4 2 2 266.84 288.76 4.16 o
6 2 2 6079.18 5931.93 45.60 o
8 2 2 90.69 106.62 15.83 o
1 3 2 938.27 902.92 7.50 o
3 3 2 331.85 299.23 3.88 o
5 3 2 158.35 144.62 3.83 o
7 3 2 108.81 106.34 5.16 o
0 4 2 5200.60 4968.93 46.49 o
2 4 2 102.17 125.47 5.32 o
4 4 2 7935.12 7795.43 45.25 o
6 4 2 96.52 108.48 4.70 o
1 5 2 540.55 546.55 6.44 o
3 5 2 714.80 723.45 10.07 o
5 5 2 593.72 590.89 9.78 o
7 5 2 434.13 366.46 15.02 o
0 6 2 221.27 236.00 6.23 o
2 6 2 3697.57 3743.50 24.06 o
4 6 2 230.29 238.10 5.51 o
6 6 2 2163.24 2175.47 27.31 o
1 7 2 945.12 970.11 12.57 o
3 7 2 620.49 640.99 7.96 o
5 7 2 462.57 452.65 6.07 o
0 8 2 796.72 889.10 46.56 o
2 8 2 131.25 149.49 5.82 o
4 8 2 1670.58 1311.92 29.01 o
1 0 3 8750.22 9141.64 109.11 o
3 0 3 4507.15 4267.08 70.10 o
5 0 3 5982.53 5520.83 50.01 o
7 0 3 1545.37 1592.43 28.30 o
0 1 3 6104.64 6300.32 72.38 o
2 1 3 4437.58 4196.46 26.84 o
4 1 3 4038.93 3919.21 28.65 o
6 1 3 1368.31 1336.49 17.84 o
8 1 3 1220.91 1534.04 44.66 o
1 2 3 8081.01 8226.26 48.14 o
3 2 3 5540.48 5483.26 28.94 o
5 2 3 1173.94 1117.70 8.33 o
7 2 3 2480.58 2499.50 24.12 o
0 3 3 1856.98 1762.14 27.30 o
2 3 3 5518.51 5349.36 34.92 o
4 3 3 1590.12 1553.99 20.41 o
6 3 3 2050.06 1980.52 18.50 o
1 4 3 2625.57 2633.41 19.64 o
3 4 3 1786.96 1722.12 19.48 o
5 4 3 3280.82 3263.28 26.07 o
7 4 3 825.81 830.00 12.79 o
0 5 3 3708.99 3747.83 37.36 o
2 5 3 808.80 845.90 11.84 o
4 5 3 2925.82 2906.61 25.80 o
6 5 3 318.94 332.42 5.76 o
1 6 3 1270.39 1246.55 13.61 o
3 6 3 1356.53 1425.62 13.33 o
5 6 3 226.52 241.44 4.76 o
0 7 3 201.07 205.30 7.23 o
2 7 3 2349.62 2405.28 22.21 o
4 7 3 203.91 209.60 4.03 o
1 8 3 265.48 286.78 10.18 o
3 8 3 147.46 144.60 4.48 o
0 0 4 4986.53 4979.64 49.47 o
2 0 4 9070.45 8867.57 148.84 o
4 0 4 7785.09 7140.89 88.91 o
6 0 4 370.64 364.70 9.54 o
8 0 4 499.76 524.19 71.99 o
1 1 4 160.51 142.47 1.98 o
3 1 4 44.79 52.51 1.88 o
5 1 4 238.17 224.52 3.76 o
7 1 4 16.16 16.57 4.17 o
0 2 4 2232.25 2198.03 37.33 o
2 2 4 9946.89 10189.51 57.67 o
4 2 4 4841.05 4656.52 33.00 o
6 2 4 712.32 705.01 10.43 o
8 2 4 231.47 241.00 6.85 o
1 3 4 1044.38 1059.80 10.29 o
3 3 4 934.35 874.53 8.92 o
5 3 4 276.49 255.46 6.15 o
7 3 4 465.55 514.92 10.64 o
0 4 4 2494.51 2422.57 32.08 o
2 4 4 4194.86 4225.54 30.04 o
4 4 4 4363.81 4221.67 29.19 o
6 4 4 260.83 264.83 6.41 o
1 5 4 1481.30 1488.07 16.66 o
3 5 4 1138.31 1143.96 10.96 o
5 5 4 1343.38 1387.73 14.33 o
0 6 4 808.94 824.19 11.47 o
2 6 4 2888.08 2927.25 27.71 o
4 6 4 1891.46 1931.12 23.30 o
6 6 4 315.26 295.83 8.05 o
1 7 4 1640.89 1635.68 15.56 o
3 7 4 1511.33 1538.20 14.29 o
5 7 4 854.97 751.22 19.19 o
0 8 4 568.98 616.16 28.28 o
2 8 4 1110.78 1088.89 33.79 o
1 0 5 17145.15 18028.05 233.18 o
3 0 5 5074.50 4916.11 43.92 o
5 0 5 341.96 336.49 6.31 o
7 0 5 2493.38 2481.10 41.62 o
0 1 5 4888.76 4816.14 45.19 o
2 1 5 6851.38 6933.88 73.17 o
4 1 5 3415.85 3313.32 30.27 o
6 1 5 1176.68 1166.57 14.58 o
8 1 5 527.64 517.54 20.18 o
1 2 5 1870.54 1785.50 35.96 o
3 2 5 4491.40 4240.77 28.87 o
5 2 5 8438.74 8101.49 57.43 o
7 2 5 1809.97 1826.41 29.23 o
0 3 5 4806.57 5023.46 101.26 o
2 3 5 3368.32 3366.50 22.64 o
4 3 5 3605.45 3492.76 24.79 o
6 3 5 564.72 547.37 7.34 o
1 4 5 6155.62 6244.67 49.55 o
3 4 5 2366.93 2430.02 17.75 o
5 4 5 115.90 120.92 4.97 o
7 4 5 1400.69 1420.93 33.59 o
0 5 5 1137.22 1137.38 15.68 o
2 5 5 3525.93 3599.57 30.91 o
4 5 5 1092.60 1131.85 13.23 o
6 5 5 1002.27 1009.90 12.14 o
1 6 5 336.33 348.18 6.00 o
3 6 5 1083.23 1110.29 11.19 o
5 6 5 3069.97 3091.10 51.86 o
0 7 5 1696.52 1684.77 25.67 o
2 7 5 607.82 593.33 7.58 o
4 7 5 1699.01 1700.41 19.94 o
1 8 5 931.01 920.39 19.89 o
3 8 5 285.49 253.19 6.77 o
0 0 6 1391.87 1487.25 28.69 o
2 0 6 6950.02 6351.85 65.03 o
4 0 6 358.60 376.86 21.86 o
6 0 6 8223.83 7879.08 150.59 o
1 1 6 437.63 495.92 9.08 o
3 1 6 88.85 78.18 2.39 o
5 1 6 94.37 98.44 4.84 o
7 1 6 42.41 40.39 4.05 o
0 2 6 16101.27 16309.09 158.40 o
2 2 6 203.21 253.58 3.64 o
4 2 6 3510.19 3465.96 20.17 o
6 2 6 703.95 694.70 10.58 o
1 3 6 173.77 162.81 3.09 o
3 3 6 344.31 331.54 5.17 o
5 3 6 984.42 968.34 18.30 o
7 3 6 172.69 191.60 6.70 o
0 4 6 988.35 1050.31 17.77 o
2 4 6 3643.47 3610.53 41.23 o
4 4 6 220.60 248.80 6.39 o
6 4 6 5170.14 5200.23 62.15 o
1 5 6 1256.54 1247.09 9.36 o
3 5 6 783.84 778.88 10.31 o
5 5 6 142.04 161.34 6.29 o
0 6 6 4561.10 4749.86 42.65 o
2 6 6 102.52 118.94 4.86 o
4 6 6 1067.23 1134.96 12.85 o
1 7 6 641.12 669.96 9.46 o
3 7 6 759.20 765.63 11.08 o
0 8 6 559.54 586.91 19.87 o
2 8 6 667.57 568.32 123.15 o
1 0 7 856.71 825.21 15.37 o
3 0 7 870.54 816.36 11.14 o
5 0 7 2854.01 2793.49 54.19 o
7 0 7 414.99 388.40 10.71 o
0 1 7 3286.35 3213.09 29.62 o
2 1 7 3026.62 2964.11 30.12 o
4 1 7 973.85 947.63 7.66 o
6 1 7 2442.47 2485.33 31.62 o
1 2 7 2173.56 2313.36 26.28 o
3 2 7 1422.33 1429.08 13.32 o
5 2 7 30.20 26.62 4.36 o
7 2 7 735.09 775.05 11.70 o
0 3 7 6329.54 6672.93 76.77 o
2 3 7 413.37 409.43 7.46 o
4 3 7 2765.49 2742.45 24.89 o
6 3 7 559.84 565.61 13.44 o
1 4 7 382.34 361.22 5.50 o
3 4 7 442.27 435.81 7.28 o
5 4 7 1745.43 1793.08 17.78 o
0 5 7 214.24 218.06 6.70 o
2 5 7 3667.21 3702.57 26.71 o
4 5 7 97.78 117.76 4.54 o
6 5 7 3093.53 2846.11 73.65 o
1 6 7 587.72 608.80 7.49 o
3 6 7 411.12 437.41 7.13 o
5 6 7 3.06 3.33 1.70 o
0 7 7 3837.55 3896.03 50.22 o
2 7 7 166.58 181.03 4.51 o
4 7 7 2259.71 1894.47 42.13 o
1 8 7 26.48 28.99 3.05 o
0 0 8 109.30 131.99 6.47 o
2 0 8 17076.31 16507.75 322.56 o
4 0 8 277.33 262.93 6.17 o
6 0 8 6317.66 6306.59 142.69 o
1 1 8 0.17 0.32 1.83 o
3 1 8 7.63 12.01 2.81 o
5 1 8 97.89 101.01 6.70 o
7 1 8 6.24 6.51 3.45 o
0 2 8 18215.62 18075.62 125.45 o
2 2 8 80.49 94.57 2.96 o
4 2 8 9087.85 9067.95 63.35 o
6 2 8 389.48 397.92 6.30 o
1 3 8 29.89 28.83 2.45 o
3 3 8 61.89 65.00 2.92 o
5 3 8 20.44 24.18 3.13 o
0 4 8 122.99 128.67 6.74 o
2 4 8 9070.48 9075.74 59.12 o
4 4 8 142.01 149.09 5.49 o
6 4 8 3827.67 4013.09 55.12 o
1 5 8 27.64 34.84 3.56 o
3 5 8 2.75 2.73 3.10 o
5 5 8 130.65 129.97 4.65 o
0 6 8 5415.87 5486.24 43.82 o
2 6 8 95.31 103.85 4.21 o
4 6 8 3160.33 3302.85 30.14 o
1 7 8 37.55 42.63 3.11 o
3 7 8 77.79 68.30 4.68 o
1 0 9 903.53 907.72 12.06 o
3 0 9 2.99 4.00 3.28 o
5 0 9 21.08 31.06 6.60 o
7 0 9 0.88 -0.56 5.50 o
0 1 9 3565.68 3804.26 36.79 o
2 1 9 3899.96 3951.61 45.98 o
4 1 9 972.79 991.31 12.78 o
6 1 9 1556.65 1563.30 26.37 o
1 2 9 33.66 40.89 2.37 o
3 2 9 472.18 441.91 7.45 o
5 2 9 181.62 167.94 5.51 o
0 3 9 6848.69 6981.12 61.72 o
2 3 9 664.21 691.05 9.46 o
4 3 9 2903.44 2882.87 20.57 o
6 3 9 222.99 218.91 5.20 o
1 4 9 479.70 496.41 8.68 o
3 4 9 6.74 14.15 3.37 o
5 4 9 6.77 9.97 3.26 o
0 5 9 282.13 312.16 7.69 o
2 5 9 4618.58 4738.45 30.63 o
4 5 9 91.87 107.84 4.34 o
1 6 9 33.38 33.84 3.38 o
3 6 9 175.51 169.34 5.35 o
0 7 9 4688.91 4797.99 58.93 o
2 7 9 97.99 101.18 3.73 o
0 0 10 1727.69 1721.96 85.13 o
2 0 10 9069.97 9251.75 113.60 o
4 0 10 126.65 125.35 7.52 o
6 0 10 3489.81 3480.24 43.36 o
1 1 10 351.00 348.53 5.19 o
3 1 10 41.04 39.57 4.53 o
5 1 10 0.28 4.17 3.15 o
0 2 10 3756.77 3987.43 40.01 o
2 2 10 112.91 116.64 4.30 o
4 2 10 8423.55 8195.93 50.15 o
6 2 10 420.94 464.78 8.50 o
1 3 10 1.33 4.17 3.22 o
3 3 10 438.99 431.91 7.01 o
5 3 10 193.49 185.09 6.75 o
0 4 10 955.66 995.53 15.72 o
2 4 10 5210.28 5378.41 38.57 o
4 4 10 150.83 145.24 5.35 o
1 5 10 736.74 742.99 8.23 o
3 5 10 55.16 62.00 4.20 o
0 6 10 1113.26 1184.79 13.88 o
2 6 10 81.80 93.71 3.20 o
1 7 10 81.06 87.73 4.71 o
1 0 11 652.33 654.40 11.19 o
3 0 11 2987.96 2784.95 34.37 o
5 0 11 2279.67 2407.60 28.42 o
0 1 11 236.94 259.90 5.45 o
2 1 11 1807.04 1799.88 20.41 o
4 1 11 1654.70 1618.78 14.76 o
6 1 11 681.56 665.87 13.75 o
1 2 11 3684.84 3700.45 31.31 o
3 2 11 744.13 825.65 11.04 o
5 2 11 606.47 578.18 10.93 o
0 3 11 757.44 755.94 13.25 o
2 3 11 530.75 545.19 7.92 o
4 3 11 2616.18 2615.20 68.93 o
1 4 11 282.89 291.67 5.48 o
3 4 11 1744.29 1746.29 23.00 o
0 5 11 175.87 189.50 6.07 o
2 5 11 1950.23 1982.98 23.08 o
4 5 11 386.02 330.75 9.25 o
1 6 11 1272.70 1260.69 18.32 o
3 6 11 142.74 108.82 5.84 o
0 0 12 2063.75 2143.21 36.61 o
2 0 12 2873.04 2799.71 65.56 o
4 0 12 214.94 245.75 7.44 o
1 1 12 40.10 37.29 4.14 o
3 1 12 302.62 281.25 6.91 o
5 1 12 68.76 68.22 3.52 o
0 2 12 4938.05 4900.91 66.00 o
2 2 12 623.28 620.32 8.82 o
4 2 12 1266.83 1309.13 16.30 o
1 3 12 970.30 967.46 12.72 o
3 3 12 66.36 77.10 4.74 o
5 3 12 184.39 175.45 8.61 o
0 4 12 1414.27 1443.51 16.97 o
2 4 12 1832.82 1815.27 16.23 o
4 4 12 175.25 172.60 8.85 o
1 5 12 264.67 268.36 4.89 o
3 5 12 1118.73 985.01 25.35 o
0 6 12 2196.01 1786.22 44.68 o
1 0 13 2811.19 2953.82 45.14 o
3 0 13 1689.62 1679.28 30.98 o
5 0 13 1964.10 1963.54 58.88 o
0 1 13 2518.08 2534.33 43.80 o
2 1 13 1516.41 1584.41 16.12 o
4 1 13 901.81 956.16 10.11 o
1 2 13 1810.15 1809.79 23.76 o
3 2 13 2350.41 2379.04 23.53 o
0 3 13 1790.19 1830.49 25.48 o
2 3 13 1451.65 1498.50 16.10 o
4 3 13 626.19 568.66 54.54 o
1 4 13 1595.11 1645.47 14.61 o
3 4 13 915.33 900.13 14.34 o
0 5 13 1601.38 1445.58 49.61 o
2 5 13 743.84 633.54 22.91 o
0 0 14 3045.53 2993.73 71.55 o
2 0 14 120.43 125.49 7.87 o
4 0 14 1673.45 1684.69 41.44 o
1 1 14 13.58 16.05 4.40 o
3 1 14 1.57 2.31 2.49 o
0 2 14 247.28 258.08 7.84 o
2 2 14 1872.67 1820.51 18.88 o
1 3 14 289.62 287.11 5.39 o
3 3 14 331.73 342.35 7.54 o
0 4 14 1935.32 2022.87 34.00 o
2 4 14 120.49 111.38 3.42 o
1 0 15 1371.54 1428.52 22.42 o
3 0 15 724.57 694.95 14.44 o
0 1 15 1490.79 1506.17 41.27 o
2 1 15 275.94 242.49 8.17 o
1 2 15 377.38 354.94 9.85 o
0 3 15 397.93 363.39 33.23 o
0 0 16 3096.41 3117.45 67.04 o
1 1 16 141.07 125.82 3.39 o