#------------------------------------------------------------------------------
#$Date: 2024-01-10 04:39:29 +0200 (Wed, 10 Jan 2024) $
#$Revision: 289011 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/30/2023002.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_2023002
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.9527
_cell_length_b                   19.7112
_cell_length_c                   12.2466
_exptl_crystal_F_000             1784.00
_reflns_d_resolution_high        0.7069
_cod_data_source_file            oi2002Isup3.hkl
_cod_data_source_block           I
_shelx_title                     ' shs_291_ilgu_auto_a.res in Ibca'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            979.14
_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'
'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'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, 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
4 0 0 668783.56 690430.31 13370.24 o
6 0 0 59350.60 63251.11 1506.05 o
8 0 0 122033.73 124607.17 4509.50 o
2 2 0 714014.06 707631.31 11166.46 o
4 2 0 87136.33 84994.65 1298.05 o
6 2 0 230385.73 225800.75 3892.61 o
8 2 0 53440.48 55017.40 1779.37 o
0 4 0 100228.24 100581.64 1972.59 o
2 4 0 380377.22 369695.88 7280.50 o
4 4 0 41358.30 41841.15 618.15 o
6 4 0 243342.23 240995.22 4136.45 o
8 4 0 43670.89 41117.67 1481.24 o
0 6 0 958720.81 922336.50 14514.31 o
2 6 0 1643.64 3112.27 175.50 o
4 6 0 387571.31 391496.97 4508.87 o
6 6 0 29992.63 32374.30 771.61 o
8 6 0 128152.70 134184.44 6808.66 o
0 8 0 183710.53 183010.38 2941.80 o
2 8 0 267914.41 266141.16 5259.22 o
4 8 0 66255.11 64768.79 979.08 o
6 8 0 155777.09 153379.20 2427.04 o
8 8 0 30803.23 31210.42 2380.04 o
0 10 0 59856.56 61068.87 923.31 o
2 10 0 358295.00 347028.72 5514.25 o
4 10 0 29917.94 28548.84 883.10 o
6 10 0 175957.83 178840.52 2411.97 o
0 12 0 447433.50 447381.88 7060.94 o
2 12 0 7047.46 7692.88 184.84 o
4 12 0 272295.91 267847.78 5407.85 o
6 12 0 26480.84 26651.31 726.60 o
0 14 0 172037.97 170814.55 2430.82 o
2 14 0 121255.04 118413.22 1546.22 o
4 14 0 79472.41 76856.15 1631.37 o
6 14 0 132810.70 133357.25 1863.81 o
0 16 0 35732.30 37575.14 935.43 o
2 16 0 335919.84 338539.88 6794.67 o
4 16 0 34882.27 34940.68 1267.15 o
6 16 0 128819.79 128214.40 2968.62 o
0 18 0 352539.91 356115.03 7082.50 o
2 18 0 21808.68 21355.51 685.10 o
4 18 0 197526.03 209302.92 5411.77 o
6 18 0 24934.41 24486.60 1016.81 o
0 20 0 75304.92 72256.31 1675.13 o
2 20 0 74303.70 74868.71 1763.90 o
4 20 0 51629.47 51904.37 1373.80 o
6 20 0 67671.63 64646.22 3508.58 o
0 22 0 7640.19 8089.54 606.35 o
2 22 0 113057.46 117012.76 2114.32 o
4 22 0 12311.70 12505.65 561.34 o
0 24 0 109587.48 105414.41 3692.31 o
2 24 0 9933.30 9728.82 451.49 o
4 24 0 83506.72 77606.70 2652.59 o
2 26 0 42289.62 41642.00 1601.65 o
2 1 1 792.54 754.30 45.10 o
4 1 1 3329.40 3314.03 84.51 o
6 1 1 2763.86 2595.35 165.26 o
8 1 1 3378.89 3892.04 423.64 o
1 2 1 36910.42 36516.70 451.88 o
3 2 1 7044.23 6195.38 134.30 o
5 2 1 27371.04 26781.60 393.87 o
7 2 1 6151.06 5957.54 260.46 o
2 3 1 1643.99 1863.02 59.92 o
4 3 1 5807.57 5772.67 198.78 o
6 3 1 200.87 139.32 59.64 o
8 3 1 1046.88 712.60 238.67 o
1 4 1 51190.71 51049.71 627.96 o
3 4 1 31265.93 31657.98 376.43 o
5 4 1 11098.60 10681.41 175.24 o
7 4 1 9475.43 9318.12 1004.19 o
2 5 1 11244.75 12044.90 236.36 o
4 5 1 5290.66 5229.62 130.19 o
6 5 1 14651.57 14884.15 354.38 o
8 5 1 2485.58 2456.13 464.69 o
1 6 1 3800.67 3914.22 75.77 o
3 6 1 9528.04 10069.49 304.76 o
5 6 1 392.38 356.50 43.67 o
7 6 1 509.38 184.75 138.65 o
2 7 1 1572.79 1544.94 73.42 o
4 7 1 6944.23 6823.53 141.83 o
6 7 1 1090.02 958.14 53.70 o
8 7 1 1723.47 1493.58 300.14 o
1 8 1 345.85 155.45 21.20 o
3 8 1 11322.11 10922.24 246.04 o
5 8 1 11489.78 11740.15 233.06 o
7 8 1 17519.37 18330.45 607.78 o
2 9 1 4466.79 4592.85 89.52 o
4 9 1 3561.22 3758.97 126.11 o
6 9 1 3887.09 3823.36 237.91 o
8 9 1 629.10 778.40 254.30 o
1 10 1 16464.84 15723.14 216.41 o
3 10 1 26186.89 26157.53 381.82 o
5 10 1 7028.03 7052.49 203.91 o
7 10 1 14178.88 14073.40 457.50 o
2 11 1 1122.26 1119.96 42.76 o
4 11 1 11284.35 10824.27 276.16 o
6 11 1 3423.98 3171.45 150.88 o
1 12 1 354.57 317.36 32.85 o
3 12 1 66.08 162.93 26.84 o
5 12 1 3344.51 3160.84 181.63 o
7 12 1 109.61 24.18 54.25 o
2 13 1 2789.56 2834.68 158.70 o
4 13 1 726.23 651.14 52.13 o
6 13 1 1862.00 1738.38 112.89 o
1 14 1 5112.82 4930.32 108.01 o
3 14 1 13396.08 13507.23 268.43 o
5 14 1 7642.84 7579.78 186.84 o
7 14 1 12333.99 12546.00 383.65 o
2 15 1 1288.55 1406.59 84.11 o
4 15 1 2315.10 2355.12 103.26 o
6 15 1 2731.05 2856.15 112.38 o
1 16 1 28894.08 29176.52 380.59 o
3 16 1 12597.06 12973.37 389.16 o
5 16 1 13863.98 13238.39 253.52 o
7 16 1 4067.20 3818.54 200.93 o
2 17 1 98.52 137.51 67.81 o
4 17 1 337.96 338.47 93.29 o
6 17 1 2063.01 2033.70 108.10 o
1 18 1 626.60 736.46 65.85 o
3 18 1 426.60 561.64 71.60 o
5 18 1 2188.15 2018.56 115.50 o
2 19 1 54.94 17.33 64.91 o
4 19 1 10.17 -20.68 61.47 o
6 19 1 752.81 892.51 166.93 o
1 20 1 8443.02 8328.14 202.85 o
3 20 1 5444.48 5580.81 242.72 o
5 20 1 12214.68 11755.12 673.34 o
2 21 1 1476.65 1540.38 160.77 o
4 21 1 5344.71 5048.38 243.59 o
6 21 1 1999.38 1834.52 251.05 o
1 22 1 25227.98 24753.59 460.10 o
3 22 1 14185.40 13958.13 399.04 o
5 22 1 7909.01 7036.17 322.83 o
2 23 1 94.19 -4.71 74.88 o
4 23 1 29.11 157.70 140.97 o
1 24 1 1096.87 1346.12 141.96 o
3 24 1 2424.48 2197.64 220.75 o
2 25 1 99.57 134.24 119.32 o
0 0 2 170524.00 169158.81 3264.39 o
2 0 2 256.65 248.49 35.90 o
4 0 2 75342.35 72190.98 1021.67 o
6 0 2 216.16 267.81 81.22 o
8 0 2 36976.19 38854.45 1404.36 o
1 1 2 61887.37 62050.26 533.40 o
3 1 2 177536.70 182558.50 1547.08 o
5 1 2 16240.09 15957.24 195.79 o
7 1 2 43056.51 43423.23 1013.66 o
0 2 2 4916.90 5006.12 169.82 o
2 2 2 48354.96 45914.31 395.24 o
4 2 2 2339.40 2117.44 132.43 o
6 2 2 37445.14 36816.25 596.23 o
8 2 2 1688.14 1312.62 205.79 o
1 3 2 83511.65 85494.18 787.78 o
3 3 2 37810.14 42465.16 401.85 o
5 3 2 88874.98 90918.46 1023.73 o
7 3 2 6620.65 7212.73 409.28 o
0 4 2 11689.29 12000.06 212.97 o
2 4 2 21943.87 20090.57 267.77 o
4 4 2 5994.56 5976.32 117.80 o
6 4 2 42610.12 42220.56 666.06 o
8 4 2 3271.32 3079.46 271.21 o
1 5 2 30307.45 28979.29 318.58 o
3 5 2 132558.00 134680.83 1299.10 o
5 5 2 16585.65 16523.33 391.24 o
7 5 2 35461.32 34963.71 1016.62 o
0 6 2 158907.11 162310.27 2605.53 o
2 6 2 4175.55 4833.73 95.96 o
4 6 2 96919.55 96450.12 828.34 o
6 6 2 1076.16 869.71 76.95 o
8 6 2 50372.02 50863.68 1729.18 o
1 7 2 56242.72 57078.02 576.03 o
3 7 2 99067.15 98430.91 1063.22 o
5 7 2 18916.96 18769.54 293.56 o
7 7 2 40470.85 41653.82 850.07 o
0 8 2 55718.18 62215.19 932.42 o
2 8 2 153301.09 158335.03 1612.06 o
4 8 2 12985.14 13247.92 242.15 o
6 8 2 50993.38 53508.05 1143.50 o
8 8 2 2150.08 2240.19 247.99 o
1 9 2 60896.45 62292.79 600.49 o
3 9 2 68716.94 69909.30 680.73 o
5 9 2 43231.15 45673.67 558.43 o
7 9 2 10459.21 11127.16 482.39 o
0 10 2 67924.94 69777.70 926.38 o
2 10 2 60455.90 61055.94 680.67 o
4 10 2 18602.11 17896.16 403.34 o
6 10 2 36578.35 36858.43 515.72 o
8 10 2 2109.19 1853.17 222.53 o
1 11 2 50987.05 49497.00 531.56 o
3 11 2 40535.26 39749.39 446.01 o
5 11 2 40437.36 40405.02 565.18 o
7 11 2 15017.83 14192.34 556.79 o
0 12 2 71515.90 71963.26 882.42 o
2 12 2 475.94 454.50 40.23 o
4 12 2 60093.74 60493.84 739.31 o
6 12 2 176.49 51.06 54.82 o
8 12 2 40600.82 40985.64 1378.19 o
1 13 2 22147.19 21847.05 307.59 o
3 13 2 82802.89 84201.01 993.81 o
5 13 2 5802.69 5447.52 182.90 o
7 13 2 43861.54 45113.59 2300.10 o
0 14 2 825.30 924.07 64.28 o
2 14 2 35916.99 36924.73 546.66 o
4 14 2 170.03 404.36 64.24 o
6 14 2 29561.89 30460.24 450.48 o
1 15 2 38350.13 38631.52 415.65 o
3 15 2 30300.43 30930.06 445.95 o
5 15 2 34186.43 35786.90 590.17 o
7 15 2 10860.90 11033.77 399.08 o
0 16 2 10614.13 10700.79 210.11 o
2 16 2 16545.83 17040.50 343.24 o
4 16 2 4271.79 4170.10 147.03 o
6 16 2 16399.60 16396.24 372.34 o
1 17 2 39641.85 39113.65 648.82 o
3 17 2 23626.50 23900.76 478.09 o
5 17 2 35203.37 35721.86 581.74 o
7 17 2 7713.82 6854.47 508.64 o
0 18 2 67329.64 66221.60 944.17 o
2 18 2 351.45 283.81 71.02 o
4 18 2 45582.78 45738.30 800.70 o
6 18 2 317.37 318.35 92.35 o
1 19 2 18854.09 18397.56 469.22 o
3 19 2 51124.11 52059.41 904.95 o
5 19 2 4556.84 4773.08 386.99 o
0 20 2 259.29 638.72 83.49 o
2 20 2 39146.00 40726.73 772.13 o
4 20 2 223.92 463.87 77.43 o
6 20 2 22626.34 22366.62 811.87 o
1 21 2 21372.13 21442.18 399.92 o
3 21 2 14786.38 14411.93 459.54 o
5 21 2 21193.10 20426.24 663.98 o
0 22 2 6768.83 6452.12 398.60 o
2 22 2 12710.11 12124.57 338.23 o
4 22 2 4534.94 3899.30 218.20 o
1 23 2 18092.22 17150.64 433.48 o
3 23 2 13103.24 12335.57 513.68 o
0 24 2 54215.91 51526.82 1095.10 o
2 24 2 93.61 171.11 71.87 o
1 25 2 14950.56 15041.72 625.27 o
0 26 2 844.05 1168.75 257.12 o
2 1 3 473.16 488.69 22.20 o
4 1 3 5813.57 5910.60 83.47 o
6 1 3 33.23 16.53 47.74 o
8 1 3 642.06 303.45 116.82 o
1 2 3 204960.17 203618.45 1448.87 o
3 2 3 74912.79 73323.19 685.42 o
5 2 3 58181.86 58453.18 536.57 o
7 2 3 9901.87 10001.26 572.89 o
2 3 3 7815.28 8809.68 101.55 o
4 3 3 27.44 16.12 28.54 o
6 3 3 3055.10 2943.40 171.30 o
8 3 3 729.07 739.31 158.13 o
1 4 3 108231.00 105710.73 959.73 o
3 4 3 78577.04 78593.48 678.20 o
5 4 3 32583.06 32605.55 486.97 o
7 4 3 16941.29 16672.32 570.03 o
2 5 3 110.72 115.33 25.12 o
4 5 3 192.37 177.84 26.83 o
6 5 3 172.10 218.44 54.12 o
8 5 3 287.67 252.17 124.97 o
1 6 3 17039.76 17537.03 215.28 o
3 6 3 1119.00 1145.38 71.59 o
5 6 3 3006.52 2722.82 145.72 o
7 6 3 360.05 352.55 91.62 o
2 7 3 171.99 142.26 27.40 o
4 7 3 725.33 678.28 36.26 o
6 7 3 28.75 94.86 63.57 o
8 7 3 134.78 21.34 113.96 o
1 8 3 169139.47 168259.67 1434.92 o
3 8 3 101316.69 100247.11 896.13 o
5 8 3 28347.52 28185.02 411.98 o
7 8 3 11881.77 11402.10 360.38 o
2 9 3 883.86 986.34 44.86 o
4 9 3 741.21 701.80 73.74 o
6 9 3 4.44 6.60 52.62 o
8 9 3 27.02 35.87 92.08 o
1 10 3 57799.03 56443.77 556.73 o
3 10 3 52481.55 53030.93 523.58 o
5 10 3 15286.35 15478.89 256.92 o
7 10 3 12797.21 12324.39 407.71 o
2 11 3 176.01 157.12 28.76 o
4 11 3 64.46 90.08 45.78 o
6 11 3 32.17 17.93 41.49 o
8 11 3 1.86 -40.20 119.68 o
1 12 3 5533.92 5507.47 105.19 o
3 12 3 6997.21 6758.57 141.40 o
5 12 3 793.93 721.57 56.71 o
7 12 3 668.99 654.30 102.44 o
2 13 3 858.31 810.78 49.15 o
4 13 3 3327.20 3189.57 121.51 o
6 13 3 24.46 -25.67 42.70 o
1 14 3 67986.87 67560.69 712.34 o
3 14 3 53912.82 56414.28 650.54 o
5 14 3 17394.86 18324.32 402.85 o
7 14 3 10886.79 10225.78 366.22 o
2 15 3 205.36 157.52 46.15 o
4 15 3 255.56 227.40 57.43 o
6 15 3 1119.54 1027.02 90.71 o
1 16 3 18491.93 18529.14 268.90 o
3 16 3 11077.84 11151.13 212.55 o
5 16 3 15108.07 15578.97 368.12 o
7 16 3 5316.24 3997.12 377.74 o
2 17 3 1544.41 1362.98 86.87 o
4 17 3 1555.77 1595.76 92.04 o
6 17 3 511.62 371.26 104.35 o
1 18 3 5309.28 5072.08 140.82 o
3 18 3 5491.98 5627.65 162.44 o
5 18 3 1069.04 1156.82 87.41 o
2 19 3 489.96 381.61 57.41 o
4 19 3 324.82 420.95 68.71 o
6 19 3 274.97 61.84 130.15 o
1 20 3 29860.48 30060.33 479.46 o
3 20 3 16731.68 16818.96 333.74 o
5 20 3 15914.37 16308.11 429.61 o
2 21 3 802.96 740.22 94.47 o
4 21 3 12.48 -35.82 64.33 o
6 21 3 370.52 491.81 314.16 o
1 22 3 2888.34 2574.34 143.21 o
3 22 3 3574.15 3368.79 185.49 o
5 22 3 5960.74 5870.80 501.20 o
2 23 3 207.95 191.64 85.85 o
4 23 3 433.59 224.99 309.02 o
1 24 3 6319.72 5733.80 192.06 o
3 24 3 2127.70 2613.32 373.06 o
2 25 3 29.99 67.48 130.47 o
1 26 3 13120.48 11864.64 505.61 o
0 0 4 142.91 204.42 31.44 o
2 0 4 5796.05 4227.06 105.12 o
4 0 4 10517.52 10693.71 161.03 o
6 0 4 61232.99 64559.48 1785.39 o
8 0 4 4164.15 3800.06 441.57 o
1 1 4 269284.16 266149.44 1773.24 o
3 1 4 189179.19 190653.52 1406.32 o
5 1 4 147259.08 145914.39 1121.14 o
7 1 4 53861.50 52049.85 1146.12 o
0 2 4 27157.56 25405.60 383.33 o
2 2 4 95.75 118.98 18.36 o
4 2 4 18418.41 17856.10 206.24 o
6 2 4 1042.33 884.48 70.56 o
8 2 4 16180.40 15815.77 592.01 o
1 3 4 146548.62 141183.66 1031.66 o
3 3 4 265004.75 263778.72 1858.47 o
5 3 4 58628.27 58005.94 692.30 o
7 3 4 125912.94 124483.11 2182.38 o
0 4 4 153355.03 156128.25 2179.92 o
2 4 4 2959.08 2847.43 76.26 o
4 4 4 32962.94 32964.11 335.57 o
6 4 4 5295.39 4623.35 120.32 o
8 4 4 10133.99 9178.68 442.39 o
1 5 4 154959.30 152322.30 1365.43 o
3 5 4 171761.27 170478.61 1377.31 o
5 5 4 108830.78 111476.67 1447.05 o
7 5 4 72853.48 75062.36 1265.25 o
0 6 4 9025.68 11451.84 301.26 o
2 6 4 109488.33 110972.80 1000.78 o
4 6 4 164.75 263.55 25.82 o
6 6 4 65206.11 67203.30 971.84 o
8 6 4 1205.04 1391.76 191.84 o
1 7 4 223105.33 223454.03 2358.01 o
3 7 4 125669.43 122430.70 1064.75 o
5 7 4 159024.22 158374.81 1862.49 o
7 7 4 40833.79 40868.16 817.67 o
0 8 4 97704.95 97575.56 1632.08 o
2 8 4 606.93 627.68 46.10 o
4 8 4 41776.35 41182.80 436.27 o
6 8 4 4457.71 4086.39 178.41 o
8 8 4 17821.70 17039.68 629.72 o
1 9 4 161943.28 158852.78 1606.99 o
3 9 4 237909.53 236168.36 2147.38 o
5 9 4 55002.18 53410.92 851.29 o
7 9 4 98877.29 100118.03 1704.63 o
0 10 4 59798.91 61381.81 846.83 o
2 10 4 3332.16 3648.19 79.02 o
4 10 4 24959.90 24543.66 447.07 o
6 10 4 5792.15 5161.94 180.73 o
1 11 4 129055.60 132161.66 1122.81 o
3 11 4 136124.47 143028.19 1298.67 o
5 11 4 78215.74 80410.06 984.35 o
7 11 4 68969.45 72543.53 2200.31 o
0 12 4 117.31 107.21 50.07 o
2 12 4 80033.19 83645.82 765.36 o
4 12 4 1373.17 1325.22 92.86 o
6 12 4 42276.64 43506.76 1106.12 o
1 13 4 107806.03 107582.81 1030.93 o
3 13 4 71413.81 71060.22 835.94 o
5 13 4 112779.38 113216.59 1677.52 o
7 13 4 32379.93 30551.99 1281.60 o
0 14 4 72795.09 72392.63 1024.77 o
2 14 4 2462.04 2518.00 109.12 o
4 14 4 26202.27 27077.22 430.35 o
6 14 4 631.89 392.28 76.49 o
1 15 4 88512.15 88324.18 1055.90 o
3 15 4 111485.16 114705.20 1272.88 o
5 15 4 49580.19 49281.14 1171.35 o
7 15 4 63629.41 60245.66 2035.49 o
0 16 4 3212.37 3246.81 119.11 o
2 16 4 836.84 992.52 70.52 o
4 16 4 6736.62 6932.04 215.54 o
6 16 4 363.54 317.53 115.76 o
1 17 4 86995.62 90080.05 1311.10 o
3 17 4 104903.73 112618.34 1272.81 o
5 17 4 42299.50 46547.82 1315.27 o
0 18 4 2945.56 2849.66 168.09 o
2 18 4 23000.74 22913.41 465.50 o
4 18 4 4045.07 4099.83 166.22 o
6 18 4 29881.33 30729.64 1512.83 o
1 19 4 81165.32 79198.59 990.36 o
3 19 4 48535.14 48603.30 655.13 o
5 19 4 77161.82 80081.28 1293.46 o
0 20 4 32669.76 32181.00 687.78 o
2 20 4 75.68 40.91 51.94 o
4 20 4 20990.56 21152.86 474.03 o
6 20 4 106.55 -65.45 260.86 o
1 21 4 51740.86 50045.29 745.18 o
3 21 4 53648.08 53800.61 943.80 o
5 21 4 40639.54 37730.30 1365.01 o
0 22 4 19396.16 19163.70 521.87 o
2 22 4 4339.04 4220.24 193.26 o
4 22 4 13211.64 14004.74 420.26 o
1 23 4 40972.38 42805.93 662.35 o
3 23 4 61858.59 65045.78 1696.43 o
0 24 4 457.13 578.76 192.61 o
2 24 4 34706.58 33852.69 798.41 o
1 25 4 51107.40 47841.95 1242.16 o
0 26 4 17299.97 16308.23 843.37 o
2 26 4 75.27 160.82 162.69 o
2 1 5 368.91 391.52 28.36 o
4 1 5 3987.80 3912.38 76.11 o
6 1 5 2147.16 2020.57 168.58 o
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