#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:35:31 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181869 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/99/2019942.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_2019942 _cell_angle_alpha 90.000 _cell_angle_beta 113.467 _cell_angle_gamma 90.000 _cell_length_a 11.0213 _cell_length_b 14.9505 _cell_length_c 15.8933 _exptl_crystal_F_000 1324.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file yp3092Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' de515a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 397.59 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 33677.58 32089.65 503.80 o 3 0 0 76388.67 72645.27 1106.16 o 4 0 0 68517.71 64573.57 985.69 o 5 0 0 116.18 54.76 65.71 o 6 0 0 1658.67 1369.01 76.66 o 7 0 0 7439.46 7688.37 164.28 o 8 0 0 1391.41 1292.35 87.62 o 9 0 0 7403.32 6943.63 229.99 o 10 0 0 663.75 624.27 98.57 o 11 0 0 155.89 98.57 120.47 o 12 0 0 1.15 -240.95 240.95 o 2 1 0 28492.93 28703.54 331.93 o 3 1 0 39183.89 39250.90 602.37 o 4 1 0 2854.46 2788.52 68.42 o 5 1 0 2952.07 3143.86 69.70 o 6 1 0 10269.52 9896.35 135.36 o 7 1 0 9030.21 9584.10 147.14 o 8 1 0 233.73 265.79 65.71 o 9 1 0 56.28 -38.33 60.24 o 10 1 0 1992.47 1715.13 180.71 o 11 1 0 40.35 108.30 68.42 o 12 1 0 341.56 948.33 220.61 o 0 2 0 82993.02 71922.43 1423.77 o 2 2 0 552.86 983.17 104.04 o 3 2 0 5587.29 5239.27 88.81 o 4 2 0 13492.61 12631.15 166.37 o 5 2 0 15.75 -32.86 65.71 o 6 2 0 24.05 -46.44 46.44 o 7 2 0 8008.15 8187.26 130.97 o 8 2 0 1377.37 1388.35 57.70 o 9 2 0 223.04 226.72 56.35 o 10 2 0 62.65 86.46 71.19 o 11 2 0 1135.15 1207.93 361.42 o 1 3 0 18084.83 20401.43 454.51 o 2 3 0 17120.46 17723.73 189.46 o 3 3 0 83797.67 81363.98 810.85 o 4 3 0 2351.84 2541.21 76.66 o 5 3 0 2208.18 2338.33 60.24 o 6 3 0 20870.33 20738.99 267.09 o 7 3 0 10445.71 10403.57 174.12 o 8 3 0 2554.41 2398.96 100.68 o 9 3 0 74.55 -43.81 175.23 o 10 3 0 4518.48 5256.61 186.79 o 11 3 0 35.29 -114.03 115.38 o 0 4 0 25784.54 25090.54 503.80 o 1 4 0 1213.51 1587.97 42.07 o 2 4 0 5.54 -28.29 60.24 o 3 4 0 2310.17 2351.81 56.35 o 4 4 0 3052.30 2802.32 71.19 o 5 4 0 6412.36 6523.07 119.85 o 6 4 0 8129.61 8089.26 134.04 o 7 4 0 1356.01 1572.59 158.81 o 8 4 0 225.76 311.78 82.14 o 9 4 0 7068.98 7037.44 170.37 o 10 4 0 3669.35 3573.90 273.80 o 11 4 0 124.11 -28.16 131.43 o 1 5 0 10048.59 10720.06 191.66 o 2 5 0 5253.76 5475.16 120.47 o 3 5 0 4220.26 4604.38 84.14 o 4 5 0 24205.19 24403.25 336.28 o 5 5 0 11939.90 11791.13 208.09 o 6 5 0 50.52 16.06 57.70 o 7 5 0 3282.02 3234.35 99.79 o 8 5 0 3951.99 3894.64 112.09 o 9 5 0 788.86 844.51 125.95 o 10 5 0 367.56 256.84 118.36 o 11 5 0 192.71 208.09 153.33 o 0 6 0 1502.90 1779.87 69.70 o 1 6 0 22755.59 22619.72 267.09 o 2 6 0 89104.00 92305.15 977.69 o 3 6 0 2734.50 2746.15 104.04 o 4 6 0 216.57 218.89 44.56 o 5 6 0 21304.63 21470.42 290.33 o 6 6 0 11347.00 11714.40 193.61 o 7 6 0 2684.66 2590.18 100.68 o 8 6 0 1.28 -65.24 115.00 o 9 6 0 3904.82 3768.41 164.28 o 10 6 0 764.09 887.33 141.86 o 11 6 0 1089.75 762.53 139.31 o 1 7 0 5191.48 5256.34 164.28 o 2 7 0 175.51 120.47 42.07 o 3 7 0 6778.43 6651.46 153.33 o 4 7 0 353.80 304.11 60.24 o 5 7 0 783.06 783.35 93.09 o 6 7 0 2902.62 2826.90 99.79 o 7 7 0 2655.80 2466.15 169.76 o 8 7 0 54.96 -73.27 73.27 o 9 7 0 277.14 384.89 105.14 o 10 7 0 288.70 228.06 262.85 o 11 7 0 340.33 201.61 170.48 o 0 8 0 8322.04 8174.97 158.62 o 1 8 0 43539.11 43288.00 486.25 o 2 8 0 51436.86 54835.25 625.16 o 3 8 0 13171.00 13961.48 200.91 o 4 8 0 2621.54 2552.03 77.44 o 5 8 0 12512.88 12912.60 547.60 o 6 8 0 867.04 847.15 109.52 o 7 8 0 483.22 588.04 153.33 o 8 8 0 70.85 80.00 86.81 o 9 8 0 569.73 719.52 251.90 o 10 8 0 370.60 348.17 279.28 o 1 9 0 25284.04 27008.13 339.37 o 2 9 0 1412.02 1324.51 125.95 o 3 9 0 60.22 60.24 46.47 o 4 9 0 16654.63 17496.21 255.21 o 5 9 0 17292.33 18494.62 383.32 o 6 9 0 512.39 534.84 68.42 o 7 9 0 12.30 32.86 142.38 o 8 9 0 7129.42 7382.13 312.13 o 9 9 0 1271.64 1359.55 123.44 o 10 9 0 296.29 343.17 180.71 o 0 10 0 217.99 182.15 66.22 o 1 10 0 274.77 250.39 49.28 o 2 10 0 597.94 587.92 49.89 o 3 10 0 569.17 548.30 131.43 o 4 10 0 7291.40 7759.80 143.11 o 5 10 0 1043.27 990.90 65.49 o 6 10 0 0.81 -27.38 76.29 o 7 10 0 772.94 793.94 120.47 o 8 10 0 3686.62 3627.47 159.98 o 9 10 0 149.93 159.97 142.38 o 1 11 0 4016.52 4080.57 91.97 o 2 11 0 62.41 100.13 87.62 o 3 11 0 165.45 115.00 46.47 o 4 11 0 2298.00 2377.87 85.19 o 5 11 0 1764.27 1834.05 169.76 o 6 11 0 6.94 -5.19 73.27 o 7 11 0 186.09 84.76 104.04 o 8 11 0 2089.65 1955.45 144.71 o 9 11 0 0.24 102.22 186.19 o 0 12 0 1987.71 2117.98 102.63 o 1 12 0 973.53 1201.99 109.52 o 2 12 0 4813.37 5028.54 116.16 o 3 12 0 638.56 765.85 87.62 o 4 12 0 4410.10 4727.98 119.85 o 5 12 0 5.79 -61.95 61.95 o 6 12 0 46.18 121.47 81.04 o 7 12 0 3557.56 3613.02 178.92 o 8 12 0 3010.89 2921.64 219.04 o 1 13 0 806.17 955.12 76.29 o 2 13 0 1255.69 1367.36 197.14 o 3 13 0 510.83 427.41 61.95 o 4 13 0 2972.68 2827.72 100.68 o 5 13 0 3131.67 2839.22 136.90 o 6 13 0 1255.66 1296.33 91.97 o 7 13 0 4.46 142.38 109.35 o 8 13 0 213.64 351.15 509.27 o 0 14 0 11108.05 11947.93 492.84 o 1 14 0 5820.77 5548.80 235.47 o 2 14 0 1138.32 1052.43 77.44 o 3 14 0 5750.00 5606.96 427.13 o 4 14 0 2527.28 2171.22 125.95 o 5 14 0 24.11 0.00 73.27 o 6 14 0 167.50 131.00 104.04 o 7 14 0 892.09 700.58 171.99 o 1 15 0 1111.25 966.71 86.81 o 2 15 0 157.27 201.00 65.49 o 3 15 0 826.49 615.55 131.43 o 4 15 0 77.74 163.13 76.66 o 5 15 0 625.66 375.97 95.74 o 6 15 0 389.06 244.77 191.66 o 0 16 0 5144.76 4997.74 536.65 o 1 16 0 4221.24 3969.81 443.56 o 2 16 0 4547.54 4339.81 624.27 o 3 16 0 1769.21 1885.92 246.42 o 4 16 0 796.87 779.32 108.42 o 5 16 0 208.14 361.42 142.38 o 1 17 0 94.86 90.21 137.60 o 2 17 0 710.53 809.81 131.43 o 3 17 0 2637.96 2346.74 443.56 o -12 1 1 386.51 452.69 174.12 o -11 1 1 1810.97 1746.15 115.39 o -10 1 1 1280.91 1316.11 98.57 o -9 1 1 436.18 476.26 68.42 o -8 1 1 35266.69 37189.61 509.27 o -7 1 1 13739.88 13652.41 212.86 o -6 1 1 216.52 161.70 65.49 o -5 1 1 32601.50 32245.84 405.19 o -4 1 1 130102.18 123329.95 1323.26 o -3 1 1 42483.40 42101.80 486.23 o -2 1 1 8.67 317.62 76.66 o 2 1 1 4213.67 5180.34 77.44 o 3 1 1 30613.68 29475.81 314.97 o 4 1 1 4425.85 4656.79 81.04 o 5 1 1 15497.65 15560.81 181.87 o 6 1 1 1094.19 1013.70 49.89 o 7 1 1 495.20 499.86 52.57 o 8 1 1 2035.06 2221.66 78.86 o 9 1 1 987.31 918.67 65.49 o 10 1 1 526.02 434.54 76.66 o 11 1 1 2912.47 2716.39 259.35 o -12 2 1 26.34 -86.93 181.55 o -11 2 1 5933.33 5742.36 394.28 o -10 2 1 6163.82 5871.70 175.23 o -9 2 1 4.96 -32.86 62.81 o -8 2 1 1449.96 1321.91 70.86 o -7 2 1 26636.78 27402.51 399.75 o -6 2 1 6461.93 6716.55 197.14 o -5 2 1 14010.09 14372.33 197.37 o -4 2 1 120.24 -49.89 49.89 o -3 2 1 12635.21 12097.25 229.99 o -2 2 1 93341.90 97274.58 1114.86 o 0 2 1 158.35 -10.95 38.33 o 1 2 1 2260.34 2567.18 71.19 o 2 2 1 108190.20 103177.84 1015.71 o 3 2 1 47678.18 46206.37 494.91 o 4 2 1 681.64 811.98 93.09 o 5 2 1 5568.11 5800.57 147.85 o 6 2 1 15602.62 15596.48 191.76 o 7 2 1 1675.24 1653.77 57.69 o 8 2 1 4501.71 4478.55 97.15 o 9 2 1 283.89 184.82 56.35 o 10 2 1 279.06 132.56 107.37 o 11 2 1 644.25 223.65 137.60 o -12 3 1 538.25 474.59 183.93 o -11 3 1 1348.65 1369.76 127.61 o -10 3 1 2450.01 2207.36 115.39 o -9 3 1 606.25 569.29 44.56 o -8 3 1 2666.35 2687.55 93.09 o -7 3 1 1128.80 1168.82 76.66 o -6 3 1 163.66 90.54 57.70 o -5 3 1 385.52 343.65 82.14 o -4 3 1 518.24 512.05 65.71 o -3 3 1 5566.16 5657.40 100.68 o -2 3 1 394.49 646.92 46.47 o -1 3 1 3427.11 4065.16 164.28 o 0 3 1 127.42 286.68 153.33 o 1 3 1 34.84 458.65 65.71 o 2 3 1 11038.57 11068.07 139.40 o 3 3 1 3601.90 3546.72 76.29 o 4 3 1 10667.39 10983.87 154.31 o 5 3 1 7510.56 7277.73 119.85 o 6 3 1 11269.36 11620.22 162.63 o 7 3 1 5134.23 5216.54 115.39 o 8 3 1 3935.10 3989.64 110.50 o 9 3 1 5780.30 5827.93 169.85 o 10 3 1 3989.66 4126.91 181.87 o 11 3 1 1971.27 1553.02 536.65 o -11 4 1 1715.22 1303.33 130.97 o -10 4 1 753.02 614.59 101.15 o -9 4 1 3432.64 3142.76 120.47 o -8 4 1 2151.51 2190.91 169.76 o -7 4 1 11444.37 11706.37 355.94 o -6 4 1 273.08 387.37 98.57 o -5 4 1 17895.28 17820.38 247.45 o -4 4 1 407.96 362.57 82.14 o -3 4 1 16128.19 15888.30 204.55 o -2 4 1 11854.23 12331.92 176.11 o -1 4 1 13990.46 13698.22 240.95 o 0 4 1 12609.33 12917.63 202.61 o 1 4 1 34452.21 36807.25 417.98 o 2 4 1 15564.56 15660.57 279.28 o 3 4 1 46.75 34.42 26.29 o 4 4 1 7725.67 7428.13 123.18 o 5 4 1 1116.48 916.72 65.49 o 6 4 1 2651.18 2646.75 147.85 o 7 4 1 577.94 502.19 70.86 o 8 4 1 3271.17 3392.13 164.28 o 9 4 1 1.80 14.08 78.86 o 10 4 1 567.31 649.88 113.10 o 11 4 1 143.21 221.96 113.10 o -11 5 1 10.45 21.34 273.80 o -10 5 1 6596.25 6582.46 235.47 o -9 5 1 2782.80 2732.18 112.09 o -8 5 1 765.50 773.71 73.27 o -7 5 1 190.54 233.69 57.70 o -6 5 1 13656.56 13725.90 219.04 o -5 5 1 12.24 7.30 44.56 o -4 5 1 5122.58 4956.48 84.14 o -3 5 1 6333.17 6380.47 99.27 o -2 5 1 17095.37 16308.21 199.91 o -1 5 1 8219.07 8712.75 119.85 o 0 5 1 4082.63 4030.71 164.28 o 1 5 1 14385.23 14689.34 189.62 o 2 5 1 23570.72 24136.64 459.99 o 3 5 1 7009.50 7079.98 136.90 o 4 5 1 178.66 185.29 131.43 o 5 5 1 26836.98 27836.99 344.38 o 6 5 1 7193.62 7166.68 235.47 o 7 5 1 31.30 1.00 109.52 o 8 5 1 1981.82 2148.23 290.23 o 9 5 1 9037.07 9048.09 427.13 o 10 5 1 1605.45 1624.85 153.33 o 11 5 1 34.83 -58.87 121.03 o -11 6 1 507.19 368.52 139.39 o -10 6 1 192.87 -10.95 143.61 o -9 6 1 1454.50 1347.03 104.33 o -8 6 1 5457.71 5503.69 136.90 o -7 6 1 1766.83 1590.57 81.04 o -6 6 1 450.52 502.09 47.87 o -5 6 1 1631.07 1488.59 65.71 o -4 6 1 21.63 -29.39 29.39 o -3 6 1 190.15 317.61 49.89 o -2 6 1 138.72 81.53 43.81 o -1 6 1 6235.42 5998.01 191.66 o 0 6 1 16901.13 17143.53 224.18 o 1 6 1 16043.07 17327.70 668.08 o 2 6 1 4802.96 4617.22 91.97 o 3 6 1 23502.82 23773.03 339.69 o 4 6 1 6880.83 7476.43 126.20 o 5 6 1 2330.61 2096.92 81.04 o 6 6 1 4091.88 4136.48 112.09 o 7 6 1 1393.87 1196.08 88.81 o 8 6 1 67.42 41.82 84.14 o 9 6 1 60.91 -61.33 91.13 o 10 6 1 31.56 -130.97 130.97 o 11 6 1 77.97 278.81 134.04 o -11 7 1 428.07 489.92 168.01 o -10 7 1 2473.36 2377.62 155.83 o -9 7 1 4851.21 4729.49 213.57 o -8 7 1 49.25 67.28 147.85 o -7 7 1 2777.16 2881.70 109.52 o -6 7 1 47118.05 49340.77 568.22 o -5 7 1 15302.81 15342.44 222.99 o -4 7 1 4654.53 4479.85 109.52 o -3 7 1 46635.52 46857.53 930.93 o -2 7 1 65154.92 64828.89 1648.29 o -1 7 1 4867.52 4484.94 77.44 o 0 7 1 1287.26 1388.73 164.28 o 1 7 1 50680.14 53572.19 588.57 o 2 7 1 7769.12 7710.28 123.18 o 3 7 1 3858.85 3670.18 88.81 o 4 7 1 784.91 711.63 49.89 o 5 7 1 1942.67 2306.98 81.04 o 6 7 1 959.03 1005.73 84.14 o 7 7 1 4132.26 4318.84 262.85 o 8 7 1 359.89 184.00 76.29 o 9 7 1 266.51 71.53 117.50 o 10 7 1 182.89 324.80 117.50 o -11 8 1 97.57 47.29 312.13 o -10 8 1 13.06 104.35 432.61 o -9 8 1 4088.36 4606.67 187.32 o -8 8 1 1321.08 1386.37 91.97 o -7 8 1 3783.92 3490.73 123.91 o -6 8 1 795.16 808.76 131.43 o -5 8 1 6586.05 6475.49 123.18 o -4 8 1 1309.01 1207.22 61.95 o -3 8 1 11011.35 10951.02 186.19 o -2 8 1 38.12 15.33 76.66 o -1 8 1 2169.36 2027.09 54.21 o 0 8 1 10691.17 10516.36 146.53 o 1 8 1 13393.04 14105.22 323.09 o 2 8 1 651.12 666.22 60.24 o 3 8 1 15.31 -5.48 125.95 o 4 8 1 11747.31 12242.62 350.47 o 5 8 1 2605.81 2496.36 91.97 o 6 8 1 1514.55 1553.04 88.81 o 7 8 1 58.35 159.59 78.86 o 8 8 1 1069.68 1273.52 97.15 o 9 8 1 67.36 25.27 97.15 o 10 8 1 1959.62 1668.41 251.90 o -10 9 1 429.40 231.21 129.36 o -9 9 1 1432.30 1350.63 273.80 o -8 9 1 869.87 628.29 105.14 o -7 9 1 2216.21 2331.17 99.79 o -6 9 1 4032.83 4010.15 169.76 o -5 9 1 12019.86 12972.80 200.91 o -4 9 1 10590.23 11012.66 170.37 o -3 9 1 11194.04 11236.31 165.29 o -2 9 1 13107.33 13085.81 177.61 o -1 9 1 7819.20 8090.08 130.97 o 0 9 1 9826.28 9878.81 152.58 o 1 9 1 7030.18 7392.67 117.50 o 2 9 1 1403.02 1511.86 109.52 o 3 9 1 335.40 388.88 54.21 o 4 9 1 514.04 449.84 60.24 o 5 9 1 320.83 372.37 54.68 o 6 9 1 267.34 27.38 77.44 o 7 9 1 249.79 66.81 76.29 o 8 9 1 765.20 735.55 109.35 o 9 9 1 85.23 145.26 142.38 o 10 9 1 31.43 219.04 178.12 o -10 10 1 29.46 12.73 150.75 o -9 10 1 6418.79 6214.17 274.74 o -8 10 1 3472.52 3570.21 165.83 o -7 10 1 88.90 165.92 76.29 o -6 10 1 1077.74 1221.01 115.00 o -5 10 1 7332.86 7520.38 146.53 o -4 10 1 2.29 -54.21 54.21 o -3 10 1 7287.83 7387.49 135.36 o -2 10 1 241.74 243.97 54.76 o -1 10 1 20.70 49.28 49.28 o 0 10 1 25049.01 25747.02 320.86 o 1 10 1 16226.74 16401.16 244.57 o 2 10 1 1030.23 1057.63 57.70 o 3 10 1 3428.95 3507.46 120.47 o 4 10 1 14794.58 16503.97 247.45 o 5 10 1 3652.86 3542.93 120.47 o 6 10 1 163.97 181.68 76.66 o 7 10 1 585.62 398.66 94.73 o 8 10 1 473.86 446.85 135.36 o 9 10 1 728.75 848.17 158.62 o -9 11 1 304.26 329.17 129.36 o -8 11 1 1911.60 2059.24 141.72 o -7 11 1 0.11 106.78 89.12 o -6 11 1 2700.46 2698.70 102.63 o -5 11 1 15.66 -61.95 61.95 o -4 11 1 1996.54 1876.08 81.04 o -3 11 1 977.84 922.53 65.49 o -2 11 1 5779.36 5991.93 164.28 o -1 11 1 28.39 31.17 120.47 o 0 11 1 3428.73 3663.31 84.14 o 1 11 1 819.85 857.09 60.52 o 2 11 1 452.37 337.60 82.14 o 3 11 1 3500.23 3690.89 100.68 o 4 11 1 6727.12 7023.45 143.11 o 5 11 1 357.68 332.16 169.76 o 6 11 1 1979.25 1927.07 257.37 o 7 11 1 10381.01 10204.98 301.18 o 8 11 1 3522.05 3237.64 470.94 o 9 11 1 101.01 165.05 165.29 o -9 12 1 54.26 83.77 141.86 o -8 12 1 6.90 115.68 142.38 o -7 12 1 441.44 577.48 101.15 o -6 12 1 512.11 618.02 84.14 o -5 12 1 215.68 284.75 73.27 o -4 12 1 250.16 74.61 60.52 o -3 12 1 411.62 445.65 68.42 o -2 12 1 958.31 877.52 68.42 o -1 12 1 2.39 12.52 65.71 o 0 12 1 50.31 -62.06 87.62 o 1 12 1 1482.71 1629.04 169.76 o 2 12 1 1100.29 1131.25 57.70 o 3 12 1 32.63 -52.57 52.57 o 4 12 1 1757.95 1721.99 77.44 o 5 12 1 1695.98 1582.08 81.04 o 6 12 1 9.77 -15.33 131.43 o 7 12 1 198.82 -79.61 97.15 o 8 12 1 507.67 496.80 164.28 o -8 13 1 2154.86 2311.15 186.79 o -7 13 1 1272.77 1160.92 112.70 o -6 13 1 96.45 214.06 158.81 o -5 13 1 447.99 333.12 73.27 o -4 13 1 5256.38 5211.67 143.11 o -3 13 1 76.92 49.97 60.52 o -2 13 1 489.48 381.76 57.70 o -1 13 1 3938.33 4055.55 235.47 o 0 13 1 2101.86 1933.81 77.44 o 1 13 1 262.31 232.28 52.57 o 2 13 1 40.33 -57.70 57.70 o 3 13 1 2744.99 3031.43 180.71 o 4 13 1 1098.72 1035.00 69.70 o 5 13 1 26.40 27.67 98.57 o 6 13 1 653.10 856.56 208.09 o 7 13 1 2095.88 1856.93 142.38 o -7 14 1 12.09 -105.14 105.14 o -6 14 1 286.24 199.48 142.38 o -5 14 1 1675.13 1564.49 109.52 o -4 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