#------------------------------------------------------------------------------ #$Date: 2020-09-25 08:57:49 +0300 (Fri, 25 Sep 2020) $ #$Revision: 256762 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/86/2108666.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_2108666 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 14.4528 _cell_length_b 14.4528 _cell_length_c 19.8894 _exptl_crystal_F_000 3360.00 _reflns_d_resolution_high 0.7500 _cod_data_source_file je5031IIIsup4.hkl _cod_data_source_block III _shelx_title ' vika002 in R-3c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1034.12 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' 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 2 0 13108.83 13757.80 135.52 o 0 3 0 65972.41 59521.48 633.43 o -2 4 0 469040.94 461705.44 3538.14 o -1 5 0 272323.25 265758.59 1807.24 o -3 6 0 158311.36 150593.34 1291.62 o 0 6 0 757902.81 749172.75 9707.91 o -2 7 0 759.73 1139.68 59.07 o -4 8 0 10743.62 10091.09 273.19 o -1 8 0 1995.44 2273.49 172.72 o -3 9 0 30988.44 31210.26 333.79 o 0 9 0 2520.10 2467.78 197.25 o -5 10 0 931648.81 964250.38 15992.02 o -2 10 0 72520.97 72195.97 658.94 o -4 11 0 32593.36 33011.36 379.15 o -1 11 0 127183.56 128820.15 1161.52 o -6 12 0 163213.59 160915.25 2780.68 o -3 12 0 32297.19 32225.16 373.85 o 0 12 0 123351.95 121450.32 1926.14 o -5 13 0 6156.48 6595.76 267.40 o -2 13 0 1015.85 1145.94 129.53 o -7 14 0 68019.97 66265.89 1301.83 o -4 14 0 4681.14 5029.15 228.99 o -1 14 0 17661.71 18488.67 439.84 o -6 15 0 3522.55 3828.09 382.93 o -3 15 0 4718.70 4944.78 283.88 o 0 15 0 69587.49 71875.30 1645.05 o -8 16 0 5243.40 6199.15 725.33 o -5 16 0 158162.39 161113.28 2860.23 o -2 16 0 3304.70 3531.59 273.71 o -7 17 0 19120.79 19924.33 848.14 o -4 17 0 2577.96 2771.44 327.51 o -1 17 0 60819.80 61268.61 1373.14 o -9 18 0 10756.18 12314.12 1106.29 o -6 18 0 13340.73 13242.27 802.13 o -8 19 0 10159.91 10502.74 747.98 o -2 3 1 250716.64 248869.52 1422.25 o -1 4 1 283475.84 280818.44 1697.51 o -3 5 1 161127.28 159716.98 933.86 o -5 6 1 64.01 296.72 54.05 o -2 6 1 83150.28 84292.12 580.06 o -4 7 1 146314.09 141135.30 899.80 o -1 7 1 2895.89 3267.70 136.60 o -6 8 1 31216.23 31340.42 339.21 o -3 8 1 191527.08 195271.52 1258.55 o -8 9 1 159507.84 161401.81 1392.01 o -5 9 1 25985.54 25766.50 398.73 o -2 9 1 281480.72 282452.25 1907.64 o -7 10 1 150989.75 150041.42 1135.12 o -4 10 1 46746.57 47476.65 522.87 o -1 10 1 10178.06 10396.77 233.94 o -9 11 1 6084.55 6493.33 213.11 o -6 11 1 23262.85 22910.39 440.05 o -3 11 1 1488.64 1574.49 94.72 o -11 12 1 460.04 595.50 105.26 o -8 12 1 108636.43 108441.87 1040.45 o -5 12 1 244.91 292.42 92.70 o -2 12 1 78229.35 78064.99 710.95 o -10 13 1 49281.75 50229.34 548.77 o -7 13 1 3104.36 3640.72 238.03 o -4 13 1 112328.45 111985.39 1015.96 o -1 13 1 6445.08 6554.19 277.03 o -12 14 1 78787.86 80046.50 1271.35 o -9 14 1 19555.41 20116.52 563.53 o -6 14 1 26600.23 26700.93 688.16 o -3 14 1 4224.88 4797.46 235.04 o -14 15 1 38982.93 38570.73 655.35 o -11 15 1 1988.87 2140.02 220.19 o -8 15 1 117187.61 113072.98 2169.77 o -5 15 1 463.35 230.94 220.63 o -2 15 1 86768.48 86470.48 1124.60 o -13 16 1 16286.59 17417.29 487.69 o -10 16 1 1997.31 1524.43 296.43 o -7 16 1 1419.22 1511.45 290.15 o -4 16 1 27657.50 27442.38 807.12 o -1 16 1 3902.21 3719.87 303.08 o -15 17 1 7688.41 8505.83 412.08 o -12 17 1 8461.35 9387.42 627.71 o -9 17 1 2169.08 1724.59 316.02 o -6 17 1 3220.00 3342.73 413.33 o -3 17 1 27578.17 28355.24 669.93 o -14 18 1 54033.87 55414.55 2262.86 o -11 18 1 49.22 -103.74 187.19 o -8 18 1 61456.16 59668.96 1624.44 o -5 18 1 1300.41 1078.03 293.22 o -10 19 1 27876.46 28577.64 1068.22 o -7 19 1 18922.64 18992.65 947.72 o 0 1 2 114318.28 110719.48 774.47 o -2 2 2 4094.74 3759.79 59.65 o -1 3 2 69153.27 72219.95 429.90 o -3 4 2 2533.16 2666.94 69.56 o 0 4 2 175.74 151.47 61.54 o -2 5 2 317.04 363.09 29.47 o -4 6 2 46.17 145.82 48.48 o -1 6 2 97738.84 96859.77 651.56 o -6 7 2 2010.22 1652.08 95.53 o -3 7 2 13496.11 13975.05 145.72 o 0 7 2 40681.09 41563.51 525.33 o -8 8 2 1341.59 1607.46 157.60 o -5 8 2 57861.90 58346.92 487.83 o -2 8 2 2775.62 3201.19 108.07 o -7 9 2 34738.87 35027.23 391.57 o -4 9 2 89194.52 89451.91 765.87 o -1 9 2 29351.89 29961.07 349.33 o -9 10 2 50211.93 50250.87 620.49 o -6 10 2 47465.59 47630.73 473.35 o -3 10 2 7734.02 7795.04 161.44 o 0 10 2 11271.02 11043.91 293.26 o -11 11 2 60874.29 62733.85 1027.32 o -8 11 2 44771.96 44964.61 458.60 o -5 11 2 67302.02 66097.41 921.68 o -2 11 2 5182.64 5634.50 148.99 o -10 12 2 9834.39 9989.93 218.20 o -7 12 2 5675.74 5973.00 250.67 o -4 12 2 20034.50 20695.88 278.97 o -1 12 2 6463.65 6574.62 192.81 o -12 13 2 1.11 160.20 92.74 o -9 13 2 143.80 286.68 69.32 o -6 13 2 13494.99 13763.77 350.74 o -3 13 2 4684.81 5205.44 176.82 o 0 13 2 25982.81 26831.13 715.18 o -14 14 2 94524.02 90829.09 1590.14 o -11 14 2 15142.09 15329.35 391.78 o -8 14 2 6390.39 7437.24 413.28 o -5 14 2 4397.23 4428.06 307.41 o -2 14 2 187.62 205.17 122.48 o -13 15 2 7039.76 7697.10 318.46 o -10 15 2 368.65 209.17 195.31 o -7 15 2 9286.69 8765.42 580.02 o -4 15 2 15884.80 15966.37 425.84 o -1 15 2 19.61 159.64 106.36 o -15 16 2 3149.53 3649.85 284.45 o -12 16 2 2345.64 2378.55 193.68 o -9 16 2 517.55 662.89 223.46 o -6 16 2 6493.40 6386.04 619.54 o -3 16 2 3.95 66.11 127.34 o 0 16 2 10009.68 9963.72 1328.48 o -14 17 2 3097.46 2971.78 246.90 o -11 17 2 4028.06 4540.58 532.07 o -8 17 2 5.87 370.81 290.72 o -5 17 2 571.33 732.43 303.30 o -2 17 2 8525.86 8935.92 434.02 o -13 18 2 28063.64 26468.70 1279.72 o -10 18 2 1961.96 2195.23 561.53 o -7 18 2 5979.34 5963.98 529.59 o -4 18 2 3957.44 3618.01 573.99 o -9 19 2 12830.90 12237.05 874.01 o -1 2 3 50444.93 49934.34 296.08 o -2 4 3 340494.81 344015.06 1835.27 o -4 5 3 2087.22 2471.01 63.01 o -1 5 3 45268.45 45145.21 339.06 o -3 6 3 4634.95 4374.17 73.00 o -5 7 3 62684.54 62740.86 498.61 o -2 7 3 3803.21 4025.42 102.03 o -7 8 3 43863.03 44697.88 367.36 o -4 8 3 124876.30 127482.02 897.92 o -1 8 3 62785.05 61033.23 626.29 o -6 9 3 79649.05 81007.92 722.73 o -3 9 3 9270.37 9165.92 183.82 o -8 10 3 5312.15 5460.56 155.83 o -5 10 3 8579.35 8669.83 254.95 o -2 10 3 38791.05 39097.32 432.97 o -10 11 3 17498.71 17538.59 265.53 o -7 11 3 3088.37 3268.84 131.27 o -4 11 3 41852.89 42162.54 411.19 o -1 11 3 10098.83 10109.30 219.31 o -9 12 3 32998.78 33117.87 394.04 o -6 12 3 11433.04 11951.61 324.10 o -3 12 3 21861.34 22274.83 290.93 o -11 13 3 288.11 353.67 89.32 o -8 13 3 586.51 632.42 87.54 o -5 13 3 1241.57 1697.07 155.67 o -2 13 3 32646.05 31976.57 512.14 o -13 14 3 7540.27 8066.60 323.58 o -10 14 3 5151.81 5102.98 204.35 o -7 14 3 32120.13 31409.51 626.16 o -4 14 3 16605.62 16641.73 351.44 o -1 14 3 15252.30 15089.52 586.77 o -12 15 3 36560.14 36758.71 685.87 o -9 15 3 4224.51 4347.93 416.62 o -6 15 3 7488.50 8391.35 616.96 o -3 15 3 14917.36 14312.44 422.23 o -14 16 3 1631.62 2147.05 225.50 o -11 16 3 2062.01 2267.68 306.81 o -8 16 3 233.64 313.87 214.96 o -5 16 3 147.79 124.37 189.87 o -2 16 3 6633.84 7198.70 427.90 o -16 17 3 7006.31 7217.93 544.13 o -13 17 3 1872.84 2078.78 234.11 o -10 17 3 18737.27 18157.94 874.60 o -7 17 3 22003.05 23847.10 1050.72 o -4 17 3 16817.37 16675.15 561.09 o -1 17 3 24411.71 23656.06 782.63 o -12 18 3 2805.47 3087.36 412.69 o -9 18 3 18421.63 17244.04 909.64 o -6 18 3 754.28 837.32 341.17 o -11 19 3 453.45 557.13 261.73 o -8 19 3 118.73 -59.42 218.01 o -1 1 4 239036.86 225641.81 1686.21 o 0 2 4 45373.22 46920.03 396.91 o -2 3 4 254593.62 257210.72 1291.18 o -4 4 4 95799.20 103424.40 907.12 o -1 4 4 103311.34 105141.95 585.76 o -3 5 4 99374.05 98019.52 565.54 o -5 6 4 484196.44 490036.28 2633.61 o -2 6 4 958.89 1290.05 50.80 o -7 7 4 7799.29 7355.19 183.78 o -4 7 4 163462.70 165409.88 1042.53 o -1 7 4 67648.76 67317.76 603.69 o -6 8 4 75940.86 78209.38 662.75 o -3 8 4 146366.64 145567.97 1121.51 o 0 8 4 59458.66 60512.98 821.92 o -8 9 4 199332.55 199512.38 1386.01 o -5 9 4 14323.57 14679.38 205.34 o -2 9 4 98150.56 98863.78 880.18 o -10 10 4 18384.62 19217.42 551.02 o -7 10 4 18558.12 18819.85 264.69 o -4 10 4 7690.74 8123.76 147.95 o -1 10 4 980.61 1034.90 98.12 o -9 11 4 1147.95 1287.98 87.43 o -6 11 4 251016.89 250494.20 2107.85 o -3 11 4 35119.52 34788.98 395.04 o 0 11 4 226910.08 227234.81 2504.67 o -11 12 4 85370.75 84710.08 976.34 o -8 12 4 64227.20 63525.95 683.89 o -5 12 4 54658.71 54680.52 777.44 o -2 12 4 326.55 398.85 76.92 o -13 13 4 38872.44 39927.59 922.94 o -10 13 4 26029.08 26369.67 437.29 o -7 13 4 24551.46 24669.48 465.39 o -4 13 4 112249.76 111887.16 940.83 o -1 13 4 480.00 838.97 142.69 o -12 14 4 37951.04 37244.73 659.48 o -9 14 4 34343.91 32805.91 493.61 o -6 14 4 8788.97 9209.16 412.13 o -3 14 4 50275.43 50287.68 734.64 o 0 14 4 35623.19 37168.20 1140.47 o -14 15 4 31883.52 30824.11 586.99 o -11 15 4 31650.50 32973.07 732.36 o -8 15 4 47937.39 48541.59 1133.70 o -5 15 4 378.47 260.74 174.60 o -2 15 4 26352.20 27002.31 608.59 o -16 16 4 81841.08 76581.17 2285.00 o -13 16 4 7993.77 8324.64 395.47 o -10 16 4 90407.21 88207.45 1907.91 o -7 16 4 1.56 -92.98 152.86 o -4 16 4 17700.29 18839.10 774.31 o -1 16 4 17958.62 18628.14 639.29 o -15 17 4 2461.23 2453.32 266.12 o -12 17 4 31337.20 31440.56 1055.77 o -9 17 4 4672.95 4806.33 561.52 o -6 17 4 88543.84 91953.20 3003.67 o -3 17 4 25166.18 24279.76 610.75 o -14 18 4 39318.80 37640.30 911.56 o -11 18 4 5567.01 5512.44 532.49 o -8 18 4 43955.91 43867.21 1976.45 o -5 18 4 53.42 109.37 219.47 o -10 19 4 18029.34 18347.60 982.41 o -1 3 5 1069397.25 1084236.12 5311.24 o -3 4 5 197663.38 184874.86 932.09 o -2 5 5 100.65 65.27 29.18 o -4 6 5 76970.88 74327.67 441.06 o -1 6 5 1673.19 1934.70 60.38 o -6 7 5 78357.49 79503.09 630.62 o -3 7 5 646359.94 657358.94 3576.70 o -5 8 5 38482.73 37350.91 365.34 o -2 8 5 177470.11 179129.03 1381.33 o -7 9 5 404399.62 406647.06 2711.98 o -4 9 5 17971.18 17987.79 220.69 o -1 9 5 182633.05 180917.92 1414.70 o -9 10 5 52429.79 52316.34 563.36 o -6 10 5 11361.73 11584.32 217.69 o -3 10 5 93082.70 92423.82 785.65 o -8 11 5 20968.06 21602.67 362.18 o -5 11 5 10252.58 10707.47 314.05 o -2 11 5 243.64 333.62 75.50 o -10 12 5 21940.47 21940.85 472.60 o -7 12 5 21744.96 21218.53 281.07 o -4 12 5 176057.91 176299.89 1372.48 o -1 12 5 69.21 156.59 100.74 o -12 13 5 44222.86 45475.18 739.97 o -9 13 5 214145.69 213928.02 1742.40 o -6 13 5 40837.57 39508.68 624.28 o -3 13 5 102731.13 102782.56 1134.49 o -11 14 5 100.16 243.07 104.48 o -8 14 5 29196.96 30309.13 688.08 o -5 14 5 12700.18 13346.67 470.23 o -2 14 5 91438.55 90236.84 1138.42 o -13 15 5 148238.81 147233.39 1805.55 o -10 15 5 127.18 340.73 109.70 o -7 15 5 79936.62 82468.01 1498.64 o -4 15 5 272.41 402.07 93.57 o -1 15 5 45490.29 45351.54 870.87 o -15 16 5 3005.49 3232.30 285.84 o -12 16 5 1276.04 1960.95 254.64 o -9 16 5 14136.58 14740.92 906.83 o -6 16 5 6075.42 7191.64 558.20 o -3 16 5 8436.55 9026.74 393.97 o -14 17 5 28077.33 28080.33 698.64 o -11 17 5 4.53 575.08 286.21 o -8 17 5 39814.93 39599.99 1205.71 o -5 17 5 595.95 815.98 273.14 o -2 17 5 19033.13 19007.74 806.99 o -13 18 5 8960.82 7977.41 637.84 o 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