#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:40:35 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181870 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/00/2020017.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2020017 _cell_angle_alpha 90.000 _cell_angle_beta 102.447 _cell_angle_gamma 90.000 _cell_length_a 22.2647 _cell_length_b 14.6139 _cell_length_c 18.6288 _exptl_crystal_F_000 3024.00 _reflns_d_resolution_high 0.7477 _cod_data_source_file zl2625Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s3651m in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1124.38 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' '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 6 0 -24 7460.01 8368.61 1197.49 o 8 0 -24 5744.55 7447.11 1087.09 o 10 0 -24 6272.59 7218.66 1126.96 o 5 1 -24 5289.61 5390.99 1027.29 o 7 1 -24 3084.25 3035.88 955.23 o 9 1 -24 3989.29 3544.93 985.90 o 11 1 -24 6367.76 6005.83 1103.96 o 13 1 -24 8618.03 9132.18 1310.95 o 6 2 -24 2719.17 1913.53 904.63 o 8 2 -24 2815.02 4268.64 1030.36 o 10 2 -24 2895.22 3048.15 1082.49 o 12 2 -24 2456.14 2802.83 1071.76 o 5 3 -24 383.95 93.53 907.70 o 7 3 -24 317.94 492.18 932.23 o 9 3 -24 625.62 179.39 918.43 o 11 3 -24 157.56 -35.27 1033.43 o 6 4 -24 1674.07 1899.73 1050.29 o 8 4 -24 824.10 605.64 988.96 o 10 4 -24 1658.97 1393.75 1162.22 o 7 5 -24 3869.93 4753.15 1254.22 o -1 1 -23 1494.59 1722.20 668.67 o 1 1 -23 834.50 1170.41 567.22 o 3 1 -23 853.94 536.09 528.12 o 5 1 -23 490.16 167.95 653.17 o 7 1 -23 1988.03 2027.56 595.12 o 9 1 -23 1003.11 919.58 570.74 o 11 1 -23 3076.13 3853.86 699.17 o 13 1 -23 619.02 609.81 595.95 o 15 1 -23 619.24 530.92 636.42 o 0 2 -23 4898.30 4403.51 710.74 o 2 2 -23 5412.46 5509.70 703.10 o 4 2 -23 2323.44 1689.31 561.46 o 6 2 -23 1297.13 281.29 529.01 o 8 2 -23 3397.56 4254.13 664.94 o 10 2 -23 8709.76 9176.27 782.21 o 12 2 -23 8547.89 8471.74 794.49 o 14 2 -23 5651.63 6515.67 789.39 o 1 3 -23 9121.88 9439.60 832.22 o 3 3 -23 8457.39 8111.36 773.21 o 5 3 -23 5643.44 6234.53 2370.44 o 7 3 -23 11536.75 10418.20 886.23 o 9 3 -23 11466.59 11412.50 849.71 o 11 3 -23 10415.14 9131.10 824.03 o 13 3 -23 4271.65 4314.63 1008.89 o 0 4 -23 5221.45 5055.21 1030.36 o 2 4 -23 5791.66 6621.20 781.63 o 4 4 -23 4319.98 4577.31 704.93 o 6 4 -23 7531.52 7192.15 1172.95 o 8 4 -23 9767.74 10058.05 831.67 o 10 4 -23 7538.53 10012.28 1226.62 o 1 5 -23 5780.51 6993.26 1133.09 o 3 5 -23 3044.94 2973.02 947.56 o 5 5 -23 3988.51 4717.89 996.63 o 7 5 -23 2365.37 2244.71 949.10 o 2 6 -23 969.10 2117.45 1022.69 o 4 6 -23 1773.72 1850.66 987.43 o 6 6 -23 2234.24 3298.07 1028.83 o 3 7 -23 24.64 -400.18 1022.69 o -4 0 -22 10546.38 10119.61 1194.42 o -2 0 -22 8166.90 8180.02 1050.29 o 0 0 -22 5151.01 5107.34 866.30 o 2 0 -22 6560.36 6657.48 926.10 o 4 0 -22 10029.99 10305.14 1094.76 o 6 0 -22 8985.60 9489.43 1024.23 o 8 0 -22 12888.55 12536.05 1168.35 o 10 0 -22 4856.46 5029.14 913.83 o 12 0 -22 7528.87 6015.03 972.10 o 14 0 -22 8273.47 8298.08 1090.16 o 16 0 -22 8234.76 7000.93 1077.89 o -5 1 -22 10171.85 11705.01 1294.08 o -3 1 -22 7419.49 7260.01 746.77 o -1 1 -22 5176.66 5463.86 729.07 o 1 1 -22 2620.09 2247.10 556.73 o 3 1 -22 5923.82 5750.57 877.03 o 5 1 -22 8675.86 9066.41 1482.68 o 7 1 -22 9422.98 10138.78 758.91 o 9 1 -22 5208.38 5637.85 907.70 o 11 1 -22 14449.69 15297.99 1022.69 o 13 1 -22 8617.71 8739.95 753.47 o 15 1 -22 9686.54 10258.33 834.14 o 17 1 -22 4055.81 4937.14 1033.43 o 19 1 -22 5860.85 6754.07 1337.02 o -4 2 -22 3978.94 4529.22 688.63 o -2 2 -22 3021.60 3380.71 618.66 o 0 2 -22 1732.65 1371.14 702.24 o 2 2 -22 3482.45 3738.90 615.38 o 4 2 -22 5041.31 4179.71 844.83 o 6 2 -22 4170.65 4064.48 596.32 o 8 2 -22 4874.04 4545.96 626.32 o 10 2 -22 4390.20 4927.18 639.66 o 12 2 -22 3195.43 3444.63 622.42 o 14 2 -22 4654.08 5012.18 695.95 o 16 2 -22 3873.57 3449.87 955.23 o 18 2 -22 3534.66 3129.41 1044.16 o -3 3 -22 674.73 562.88 579.56 o -1 3 -22 698.11 621.36 535.36 o 1 3 -22 622.11 1175.29 663.91 o 3 3 -22 518.17 882.40 517.97 o 5 3 -22 2235.70 2212.26 538.78 o 7 3 -22 1195.65 936.64 523.49 o 9 3 -22 866.83 640.24 523.57 o 11 3 -22 100.72 -162.01 535.03 o 13 3 -22 177.16 243.79 775.84 o 15 3 -22 240.27 -344.99 821.84 o 17 3 -22 995.43 214.66 901.57 o -4 4 -22 162.53 312.79 962.90 o -2 4 -22 85.71 445.59 571.93 o 0 4 -22 268.26 604.19 566.72 o 2 4 -22 1044.74 1407.05 569.23 o 4 4 -22 1617.91 1609.06 568.90 o 6 4 -22 1437.61 1392.53 562.58 o 8 4 -22 1032.44 893.98 537.49 o 10 4 -22 563.88 413.14 564.34 o 12 4 -22 36.89 786.57 757.44 o 14 4 -22 85.47 -87.40 809.57 o -3 5 -22 692.70 -148.73 896.97 o -1 5 -22 3348.50 4317.84 1118.52 o 1 5 -22 1356.51 933.08 573.03 o 3 5 -22 2376.61 2725.50 685.37 o 5 5 -22 3837.36 3851.48 636.77 o 7 5 -22 6818.21 6310.87 707.92 o 9 5 -22 2466.66 1955.68 599.63 o 11 5 -22 2668.57 2772.16 846.37 o 13 5 -22 1429.15 2485.44 930.70 o -2 6 -22 5131.11 6088.79 800.02 o 0 6 -22 4102.74 2512.61 1033.43 o 2 6 -22 6429.53 5903.57 735.08 o 4 6 -22 8627.82 7577.06 755.57 o 6 6 -22 4827.05 4783.84 703.58 o 8 6 -22 5043.83 5248.40 1019.63 o 10 6 -22 3928.92 2854.96 967.50 o -1 7 -22 5249.66 5961.37 1090.16 o 1 7 -22 7034.70 5717.96 772.93 o 3 7 -22 6832.61 7583.42 811.79 o 5 7 -22 15049.21 17110.06 1555.51 o 7 7 -22 12335.26 11280.30 1306.35 o 0 8 -22 2341.72 1448.94 1065.63 o 2 8 -22 5959.59 5890.84 1143.82 o -7 1 -21 2402.95 1702.54 627.78 o -5 1 -21 1403.10 1911.90 579.93 o -3 1 -21 1537.41 2254.01 535.77 o -1 1 -21 2040.80 2409.18 525.27 o 1 1 -21 2779.38 2185.81 518.24 o 3 1 -21 1312.35 1392.42 485.02 o 5 1 -21 1284.08 1097.19 475.98 o 7 1 -21 2331.09 2632.30 518.25 o 9 1 -21 886.23 806.51 459.15 o 11 1 -21 3283.69 2589.52 526.64 o 13 1 -21 2515.38 2638.70 554.14 o 15 1 -21 2745.51 2645.11 580.53 o 17 1 -21 1801.35 2497.70 875.50 o 19 1 -21 3265.92 2704.70 976.70 o -8 2 -21 4127.08 4119.91 1073.29 o -6 2 -21 4001.84 3194.94 652.13 o -4 2 -21 3892.74 4211.33 1443.58 o -2 2 -21 3110.70 3493.01 1243.49 o 0 2 -21 6662.71 6393.16 639.05 o 2 2 -21 5495.27 5381.82 714.51 o 4 2 -21 9857.12 10165.55 713.93 o 6 2 -21 4558.58 4613.11 569.19 o 8 2 -21 6020.18 7872.13 1899.73 o 10 2 -21 5143.18 4747.17 594.21 o 12 2 -21 11157.94 10443.92 1331.65 o 14 2 -21 7452.37 7810.88 713.28 o 16 2 -21 5133.70 4385.16 935.30 o 18 2 -21 3626.75 2988.35 924.56 o 20 2 -21 6889.97 8181.55 1252.69 o -7 3 -21 3137.68 3669.13 1002.76 o -5 3 -21 6322.15 7415.11 721.44 o -3 3 -21 6096.73 6278.92 672.13 o -1 3 -21 7541.32 8517.98 719.49 o 1 3 -21 11884.91 13289.36 896.20 o 3 3 -21 13064.19 14079.12 1261.12 o 5 3 -21 9836.12 8524.68 956.76 o 7 3 -21 12054.04 12678.01 1168.35 o 9 3 -21 10953.65 9802.19 739.82 o 11 3 -21 12018.95 12470.93 814.43 o 13 3 -21 9539.62 11197.50 1160.69 o 15 3 -21 10846.63 11410.63 1197.49 o 17 3 -21 11386.28 10527.46 1194.42 o 19 3 -21 8822.80 11821.54 1307.88 o -6 4 -21 2944.31 3105.39 922.26 o -4 4 -21 2823.55 3105.07 623.77 o -2 4 -21 7385.76 6910.79 775.84 o 0 4 -21 10796.58 16440.84 3691.36 o 2 4 -21 8461.07 9709.98 2066.85 o 4 4 -21 11397.79 10887.51 775.57 o 6 4 -21 14714.67 14945.89 2317.54 o 8 4 -21 16522.69 15227.58 1314.02 o 10 4 -21 5979.66 5810.55 647.72 o 12 4 -21 3649.53 2575.90 823.37 o 14 4 -21 6111.68 6004.30 965.96 o 16 4 -21 9596.71 8307.28 1119.29 o 18 4 -21 7296.88 7873.36 1194.42 o -7 5 -21 3057.56 3259.74 1199.02 o -5 5 -21 4278.29 4713.29 967.50 o -3 5 -21 6591.27 6257.02 703.62 o -1 5 -21 4897.89 5080.81 676.52 o 1 5 -21 6382.87 5767.40 1202.85 o 3 5 -21 6351.06 6920.96 1133.86 o 5 5 -21 9247.29 8595.15 949.10 o 7 5 -21 9634.53 9105.15 748.91 o 9 5 -21 6302.94 6433.99 667.40 o 11 5 -21 4599.13 5003.07 907.70 o 13 5 -21 4961.56 4221.10 890.83 o 15 5 -21 6101.44 5435.46 1034.96 o 17 5 -21 3848.67 3549.53 1050.29 o -6 6 -21 1594.94 300.52 1039.56 o -4 6 -21 1239.30 1632.73 639.20 o -2 6 -21 1899.75 2532.63 781.20 o 0 6 -21 955.34 1329.48 560.48 o 2 6 -21 1417.56 2052.15 935.30 o 4 6 -21 2735.88 2781.57 598.63 o 6 6 -21 2169.57 2602.69 565.40 o 8 6 -21 2191.78 1855.26 780.44 o 10 6 -21 2551.53 3091.08 887.77 o 12 6 -21 1464.87 3942.05 913.83 o 14 6 -21 2025.68 1925.79 873.97 o -5 7 -21 7.29 -346.52 1031.89 o -3 7 -21 65.36 486.44 616.17 o -1 7 -21 289.97 88.10 614.17 o 1 7 -21 362.93 -46.45 549.73 o 3 7 -21 505.51 339.58 864.77 o 5 7 -21 996.24 1173.53 581.33 o 7 7 -21 378.17 1498.01 775.84 o 9 7 -21 1506.42 1125.42 841.77 o 11 7 -21 596.62 571.91 843.30 o 13 7 -21 41.57 -131.86 898.50 o -4 8 -21 312.90 -179.39 1218.95 o -2 8 -21 1293.31 1989.12 976.70 o 0 8 -21 3413.91 3090.72 679.73 o 2 8 -21 1105.04 1701.44 623.77 o 4 8 -21 2631.20 2319.84 878.57 o 6 8 -21 946.98 1318.62 892.37 o 8 8 -21 3893.94 2146.58 923.03 o 10 8 -21 757.60 1183.69 958.30 o 14 8 -21 1060.75 731.37 1047.23 o -1 9 -21 2907.79 3695.66 799.22 o 1 9 -21 5183.42 5334.53 795.75 o 3 9 -21 4774.37 4504.76 1110.09 o 5 9 -21 2921.60 1793.93 970.56 o 7 9 -21 3503.72 3762.66 1065.63 o 13 9 -21 5571.52 6094.77 1459.68 o -10 0 -20 6644.21 5512.12 1076.36 o -8 0 -20 12195.62 14383.65 1306.35 o -6 0 -20 11796.22 10565.79 1105.49 o -4 0 -20 14552.80 15185.55 1208.22 o -2 0 -20 9126.91 7911.69 947.56 o 0 0 -20 13864.17 13958.93 1105.49 o 2 0 -20 10127.03 8981.92 909.23 o 4 0 -20 9194.59 8574.07 869.37 o 6 0 -20 7150.80 5907.71 795.77 o 8 0 -20 17917.76 16758.69 1217.42 o 10 0 -20 21354.29 21314.04 1389.15 o 12 0 -20 11837.17 12585.12 1070.23 o 14 0 -20 16537.91 19337.65 1401.41 o 16 0 -20 9997.54 9742.42 1076.36 o 18 0 -20 6845.85 7764.50 1065.63 o -9 1 -20 3393.50 3914.45 670.67 o -7 1 -20 7652.55 8178.41 736.90 o -5 1 -20 7611.52 7624.29 679.24 o -3 1 -20 9342.91 8424.99 678.05 o -1 1 -20 9343.45 9706.83 700.18 o 1 1 -20 14444.00 13727.67 780.62 o 3 1 -20 11943.66 11625.52 723.99 o 5 1 -20 8529.68 9091.35 639.57 o 7 1 -20 8772.26 9057.79 643.96 o 9 1 -20 11185.10 9839.40 684.63 o 11 1 -20 13881.26 13146.99 776.81 o 13 1 -20 14372.68 13325.93 788.50 o 15 1 -20 9480.84 9382.00 721.53 o 17 1 -20 9131.27 9402.04 1068.69 o 19 1 -20 5813.57 6001.24 1064.09 o -10 2 -20 1704.48 1625.27 969.03 o -8 2 -20 2123.83 2220.86 601.68 o -6 2 -20 1799.52 1657.47 781.97 o -4 2 -20 3259.01 3740.56 643.21 o -2 2 -20 3418.05 3831.90 565.27 o 0 2 -20 5463.27 5317.38 636.31 o 2 2 -20 6017.61 6151.31 568.53 o 4 2 -20 8216.67 7326.42 609.98 o 6 2 -20 3015.14 2491.55 459.22 o 8 2 -20 6081.17 6529.52 586.82 o 10 2 -20 7818.04 8753.26 646.17 o 12 2 -20 6192.37 6774.38 601.72 o 14 2 -20 3338.09 2433.33 682.31 o 16 2 -20 5075.54 5775.84 913.83 o 18 2 -20 3430.80 4954.01 958.30 o 20 2 -20 2117.76 1156.09 919.96 o -9 3 -20 1622.16 2002.20 1349.28 o -7 3 -20 1141.85 1403.07 550.78 o -5 3 -20 29.00 460.61 504.83 o -3 3 -20 107.29 376.14 469.08 o -1 3 -20 1316.68 1453.49 905.40 o 1 3 -20 1024.52 1278.85 477.47 o 3 3 -20 657.67 412.58 471.48 o 5 3 -20 1024.28 912.04 420.56 o 7 3 -20 1213.87 1270.88 430.46 o 9 3 -20 473.32 962.14 680.77 o 11 3 -20 1022.81 1077.06 795.00 o 13 3 -20 22.65 -157.99 468.01 o 15 3 -20 79.35 -657.77 719.11 o 17 3 -20 707.32 579.58 829.50 o 19 3 -20 987.02 564.24 864.77 o 21 3 -20 411.53 410.92 1005.83 o -10 4 -20 626.89 137.99 995.09 o -8 4 -20 110.61 193.75 594.55 o -6 4 -20 116.38 457.11 532.43 o -4 4 -20 1129.26 967.81 533.70 o -2 4 -20 1043.61 914.29 494.32 o 0 4 -20 120.08 -22.07 433.57 o 2 4 -20 110.89 -388.83 420.07 o 4 4 -20 926.06 789.55 450.46 o 6 4 -20 321.90 321.29 413.23 o 8 4 -20 2512.67 1567.72 831.80 o 10 4 -20 3718.73 3410.10 554.21 o 12 4 -20 2582.13 1881.33 708.37 o 14 4 -20 604.55 714.51 746.70 o 16 4 -20 1263.63 360.32 800.37 o 18 4 -20 357.34 275.99 815.70 o 20 4 -20 183.68 -587.24 999.69 o -9 5 -20 1418.00 1858.33 1074.83 o -7 5 -20 2557.56 2155.50 629.81 o -5 5 -20 2333.76 3224.48 837.17 o -3 5 -20 3696.03 3977.05 635.54 o -1 5 -20 3216.19 2841.77 548.34 o 1 5 -20 6252.99 6413.40 633.65 o 3 5 -20 2802.77 3386.23 535.47 o 5 5 -20 7206.43 6517.95 878.57 o 7 5 -20 5509.28 5553.09 598.23 o 9 5 -20 4144.40 4609.10 825.67 o 11 5 -20 3441.09 2850.36 778.90 o 13 5 -20 2188.59 2526.84 803.44 o 15 5 -20 5049.67 4352.97 916.90 o 17 5 -20 3289.93 3012.88 923.03 o 19 5 -20 1536.91 870.90 970.56 o -8 6 -20 5081.69 5492.19 1126.96 o -6 6 -20 4893.31 4618.16 707.44 o -4 6 -20 8104.91 8698.62 765.79 o -2 6 -20 9544.19 9438.69 1045.69 o 0 6 -20 6185.30 6600.94 1895.13 o 2 6 -20 5238.28 4617.63 584.29 o 4 6 -20 16232.67 15714.08 998.93 o 6 6 -20 6112.26 6460.69 846.37 o 8 6 -20 8420.07 8679.87 1033.43 o 10 6 -20 7013.35 6310.96 909.23 o 12 6 -20 13601.18 11965.67 1208.22 o 14 6 -20 7079.98 6559.35 1039.56 o 16 6 -20 4121.57 3192.28 938.36 o -7 7 -20 8857.42 6462.75 1206.69 o -5 7 -20 6938.48 7357.29 780.81 o -3 7 -20 6413.26 7292.97 946.80 o -1 7 -20 7708.48 7720.73 742.48 o 1 7 -20 12718.09 11742.41 825.33 o 3 7 -20 7716.49 8068.31 716.10 o 5 7 -20 8932.33 8030.69 704.47 o 7 7 -20 13757.55 13288.89 1212.82 o 9 7 -20 8947.97 9285.51 1047.23 o 11 7 -20 15925.76 14417.38 1344.68 o 13 7 -20 11822.90 9829.82 1174.49 o 15 7 -20 10075.86 11915.07 1272.62 o 17 7 -20 3447.27 3505.06 1011.96 o -6 8 -20 5619.21 6179.10 1332.42 o -4 8 -20 5191.77 5615.01 756.13 o -2 8 -20 6489.46 6912.27 1093.99 o 0 8 -20 5370.48 6843.78 722.11 o 2 8 -20 10565.99 10752.42 1047.23 o 4 8 -20 12835.12 11954.94 1208.22 o 6 8 -20 6700.29 6033.43 1007.36 o 8 8 -20 4200.61 3330.27 942.96 o 10 8 -20 7344.96 7689.37 1097.82 o 12 8 -20 8704.69 6733.70 1034.96 o 14 8 -20 7174.40 6660.48 788.96 o 16 8 -20 2347.69 3695.19 1108.56 o -5 9 -20 4430.46 4638.15 1481.14 o -3 9 -20 2515.00 2319.38 686.13 o -1 9 -20 2511.40 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