#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:46:23 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181915 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/14/2241489.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_2241489 _cell_angle_alpha 103.425 _cell_angle_beta 94.323 _cell_angle_gamma 115.677 _cell_length_a 10.4894 _cell_length_b 10.7917 _cell_length_c 11.9550 _exptl_crystal_F_000 604.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file pj2024Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' qq in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 255.85 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 0 0 9642.28 9697.24 261.72 o 2 0 0 155.71 178.78 4.06 o 3 0 0 3120.80 3157.86 61.18 o 4 0 0 1397.59 1433.07 28.52 o 5 0 0 1108.51 1170.64 23.77 o 6 0 0 618.51 635.63 13.82 o 7 0 0 1675.30 1549.27 46.66 o 8 0 0 531.18 538.43 19.31 o 9 0 0 41.39 29.59 5.00 o 10 0 0 217.37 207.48 11.43 o 11 0 0 3.81 1.78 4.88 o -11 1 0 77.08 89.75 8.45 o -10 1 0 1.55 0.29 4.31 o -9 1 0 251.82 228.33 11.43 o -8 1 0 1039.65 1042.73 33.15 o -7 1 0 526.43 502.63 17.64 o -6 1 0 930.16 787.71 16.50 o -5 1 0 4504.15 4369.80 84.62 o -4 1 0 1122.46 1087.03 21.66 o -3 1 0 6.07 3.79 0.75 o -2 1 0 959.90 1045.08 29.76 o -1 1 0 8126.19 8160.61 221.78 o 0 1 0 7272.29 7069.39 190.18 o 1 1 0 2875.28 3080.44 82.62 o 2 1 0 5818.11 6069.41 116.80 o 3 1 0 3229.21 3138.97 61.06 o 4 1 0 15.97 19.20 1.48 o 5 1 0 98.42 83.60 3.36 o 6 1 0 170.75 159.55 5.02 o 7 1 0 49.09 58.84 5.40 o 8 1 0 259.32 221.09 10.97 o 9 1 0 1388.95 1267.90 40.51 o 10 1 0 343.78 367.55 16.38 o -12 2 0 123.03 101.76 9.37 o -11 2 0 79.31 67.17 7.07 o -10 2 0 1072.69 952.81 31.72 o -9 2 0 15.24 14.59 4.08 o -8 2 0 132.04 141.86 8.22 o -7 2 0 243.38 243.62 10.28 o -6 2 0 5882.77 5599.33 108.27 o -5 2 0 5490.47 5480.99 153.35 o -4 2 0 29.14 13.62 2.01 o -3 2 0 3436.68 3605.02 100.66 o -2 2 0 455.43 515.62 14.25 o -1 2 0 3620.62 3699.31 98.88 o 0 2 0 1999.36 2067.42 55.79 o 1 2 0 7174.48 7065.59 188.46 o 2 2 0 3389.96 3134.62 84.58 o 3 2 0 4084.58 4714.98 91.42 o 4 2 0 2718.90 2693.11 53.06 o 5 2 0 505.60 504.13 11.61 o 6 2 0 30.88 26.87 2.84 o 7 2 0 0.62 0.12 1.80 o 8 2 0 160.02 135.43 8.68 o 9 2 0 1114.38 1072.84 35.45 o 10 2 0 26.61 16.66 5.98 o -12 3 0 141.86 151.17 10.57 o -11 3 0 1234.37 1209.07 39.42 o -10 3 0 1139.45 1102.02 35.68 o -9 3 0 26.83 19.94 4.19 o -8 3 0 1876.04 1867.58 55.56 o -7 3 0 1.73 3.62 2.59 o -6 3 0 170.11 172.49 7.70 o -5 3 0 358.17 380.48 12.76 o -4 3 0 10639.47 10676.70 205.80 o -3 3 0 1233.34 1155.36 22.77 o -2 3 0 873.79 826.70 15.64 o -1 3 0 4105.29 4244.37 77.13 o 0 3 0 78.27 91.44 2.69 o 1 3 0 2.48 0.00 0.74 o 2 3 0 3576.19 3937.57 80.55 o 3 3 0 2006.75 1687.81 262.69 o 4 3 0 4072.78 4039.76 79.09 o 5 3 0 435.53 445.98 10.87 o 6 3 0 42.48 45.28 5.75 o 7 3 0 145.33 142.00 5.73 o 8 3 0 100.43 81.19 7.47 o 9 3 0 11.97 6.44 5.23 o -12 4 0 59.64 44.13 6.67 o -11 4 0 757.64 719.02 25.68 o -10 4 0 68.73 76.19 6.84 o -9 4 0 859.13 826.92 27.29 o -8 4 0 3789.10 3762.45 107.56 o -7 4 0 41.02 35.97 3.91 o -6 4 0 24.24 18.85 2.82 o -5 4 0 483.55 503.18 10.50 o -4 4 0 874.91 840.59 13.54 o -3 4 0 102.57 95.14 4.75 o -2 4 0 198.32 176.41 4.24 o -1 4 0 6875.29 6796.34 123.19 o 0 4 0 75.13 43.76 2.12 o 1 4 0 171.70 184.48 3.81 o 2 4 0 84.84 87.48 3.34 o 3 4 0 158.16 135.80 4.57 o 4 4 0 625.01 648.57 14.70 o 5 4 0 1388.92 1434.76 41.60 o 6 4 0 1493.47 1530.96 43.09 o 7 4 0 1038.54 1099.74 32.69 o -12 5 0 25.73 19.31 5.86 o -11 5 0 6.21 7.76 4.77 o -10 5 0 407.78 398.58 16.09 o -9 5 0 300.93 306.53 12.81 o -8 5 0 9.61 7.93 2.99 o -7 5 0 547.55 537.57 17.98 o -6 5 0 1178.46 1089.44 32.58 o -5 5 0 1147.07 1325.43 21.07 o -4 5 0 355.09 414.12 7.28 o -3 5 0 174.69 165.70 4.12 o -2 5 0 6871.30 6794.03 123.52 o -1 5 0 6384.44 6693.47 121.73 o 0 5 0 94.50 94.43 3.27 o 1 5 0 1137.99 1164.46 18.74 o 2 5 0 2095.52 2151.91 42.94 o 3 5 0 149.38 154.01 5.17 o 4 5 0 103.16 87.22 5.92 o 5 5 0 874.21 861.28 27.18 o 6 5 0 669.44 659.78 22.12 o 7 5 0 16.71 8.33 4.37 o -12 6 0 0.47 4.25 4.60 o -11 6 0 175.37 152.26 9.88 o -10 6 0 49.58 47.92 5.75 o -9 6 0 9.71 6.84 3.79 o -8 6 0 638.26 610.31 20.51 o -7 6 0 1918.44 1857.88 36.29 o -6 6 0 1043.34 1059.56 21.39 o -5 6 0 156.68 192.29 4.14 o -4 6 0 673.67 688.21 11.52 o -3 6 0 23.02 28.99 1.97 o -2 6 0 1586.29 1666.01 31.64 o -1 6 0 2.34 2.27 1.19 o 0 6 0 3090.90 3066.93 57.03 o 1 6 0 5608.96 5748.28 155.71 o 2 6 0 545.60 533.77 17.93 o 3 6 0 87.40 103.88 6.61 o 4 6 0 1.05 0.00 3.28 o 5 6 0 4.04 3.62 3.56 o 6 6 0 30.27 36.49 5.46 o 7 6 0 180.77 177.66 10.57 o -12 7 0 383.99 360.03 15.97 o -11 7 0 491.32 442.82 17.52 o -10 7 0 26.55 28.20 3.24 o -9 7 0 17.82 17.45 2.73 o -8 7 0 100.03 96.74 6.35 o -7 7 0 1051.56 1028.22 21.17 o -6 7 0 43.10 36.94 2.39 o -5 7 0 1983.94 1951.63 36.96 o -4 7 0 3189.23 3127.44 79.29 o -3 7 0 24.94 16.30 3.28 o -2 7 0 102.00 109.72 4.09 o -1 7 0 170.34 170.31 7.27 o 0 7 0 1485.83 1455.96 28.39 o 1 7 0 7.72 9.48 3.16 o 2 7 0 1077.16 1124.32 34.30 o 3 7 0 1018.02 1070.02 33.33 o 4 7 0 91.15 100.49 7.47 o 5 7 0 10.84 16.38 4.54 o 6 7 0 12.92 9.88 4.71 o -12 8 0 217.80 205.84 7.92 o -11 8 0 40.66 38.22 3.84 o -10 8 0 706.41 708.56 16.34 o -9 8 0 964.77 939.40 20.27 o -8 8 0 110.62 107.04 7.12 o -7 8 0 0.10 0.00 2.59 o -6 8 0 541.09 526.88 16.61 o -5 8 0 1957.73 1892.24 36.22 o -4 8 0 342.05 324.99 8.11 o -3 8 0 282.54 293.26 7.55 o -2 8 0 1502.98 1499.90 29.33 o -1 8 0 16.67 19.71 2.64 o 0 8 0 2.30 2.98 2.00 o 1 8 0 727.55 703.62 23.61 o 2 8 0 593.84 605.88 21.37 o 3 8 0 37.06 37.98 5.29 o 4 8 0 172.98 173.35 10.51 o 5 8 0 456.02 514.81 20.22 o -12 9 0 4.92 9.48 4.42 o -11 9 0 295.72 282.23 12.18 o -10 9 0 1384.52 1309.62 37.23 o -9 9 0 834.20 816.75 24.94 o -8 9 0 6.43 6.55 3.45 o -7 9 0 194.99 199.49 9.42 o -6 9 0 67.16 66.94 5.11 o -5 9 0 22.18 28.04 4.02 o -4 9 0 95.59 89.45 4.20 o -3 9 0 1314.00 1278.81 25.68 o -2 9 0 542.86 547.53 13.73 o -1 9 0 294.65 278.10 9.37 o 0 9 0 70.78 77.62 4.04 o 1 9 0 78.33 68.03 6.61 o 2 9 0 18.55 19.42 4.77 o 3 9 0 67.15 61.08 6.78 o 4 9 0 586.49 623.41 23.50 o -11 10 0 372.03 334.86 14.13 o -10 10 0 90.49 96.53 7.47 o -9 10 0 442.63 447.59 16.26 o -8 10 0 630.92 663.91 21.14 o -7 10 0 116.99 119.80 7.76 o -6 10 0 168.63 171.39 8.33 o -5 10 0 248.79 238.18 7.26 o -4 10 0 198.57 196.47 6.69 o -3 10 0 70.11 73.04 6.23 o -2 10 0 220.03 222.49 7.21 o -1 10 0 676.48 697.87 15.85 o 0 10 0 335.52 355.95 15.28 o 1 10 0 15.47 10.69 4.65 o 2 10 0 6.58 5.46 4.65 o -11 11 0 9.79 6.15 5.11 o -10 11 0 0.29 0.17 4.19 o -9 11 0 320.93 341.64 14.13 o -8 11 0 123.00 107.73 7.70 o -7 11 0 123.66 128.36 8.22 o -6 11 0 1187.68 1235.55 35.16 o -5 11 0 635.61 654.00 20.43 o -4 11 0 9.17 9.35 4.94 o -3 11 0 3.29 2.30 2.74 o -2 11 0 21.86 25.14 3.36 o -1 11 0 388.01 400.82 17.12 o 0 11 0 64.09 64.35 7.07 o -9 12 0 18.53 11.72 4.94 o -8 12 0 69.80 73.77 6.84 o -7 12 0 490.51 503.09 18.04 o -6 12 0 349.69 393.98 14.82 o -5 12 0 10.20 10.93 3.27 o -4 12 0 10.08 9.32 4.11 o -3 12 0 108.35 110.49 5.67 o -2 12 0 13.80 17.58 5.75 o 5 -13 1 14.69 13.62 4.54 o 6 -13 1 23.95 17.47 5.23 o 7 -13 1 304.97 316.76 13.67 o 1 -12 1 12.66 3.16 4.71 o 2 -12 1 613.20 618.29 23.10 o 3 -12 1 381.76 406.34 17.12 o 4 -12 1 3.45 3.54 2.94 o 5 -12 1 0.78 0.00 2.54 o 6 -12 1 77.99 76.25 6.26 o 7 -12 1 109.82 106.81 7.41 o 8 -12 1 92.75 91.82 7.12 o 9 -12 1 405.05 429.84 16.32 o 10 -12 1 357.94 360.08 14.94 o -1 -11 1 0.53 0.00 4.42 o 0 -11 1 6.65 7.12 4.71 o 1 -11 1 450.32 438.11 17.81 o 2 -11 1 955.18 952.46 31.26 o 3 -11 1 51.95 47.38 3.99 o 4 -11 1 274.12 273.66 8.19 o 5 -11 1 427.46 442.69 11.20 o 6 -11 1 11.19 11.95 4.19 o 7 -11 1 10.52 8.73 3.85 o 8 -11 1 208.20 210.75 10.51 o 9 -11 1 411.58 439.89 16.20 o 10 -11 1 120.18 114.97 8.33 o 11 -11 1 35.96 23.10 5.29 o -2 -10 1 98.49 97.45 8.04 o -1 -10 1 28.12 24.36 5.17 o 0 -10 1 57.75 47.00 5.92 o 1 -10 1 4.43 4.83 4.02 o 2 -10 1 30.41 26.88 3.10 o 3 -10 1 644.70 657.28 14.79 o 4 -10 1 1227.66 1253.26 25.37 o 5 -10 1 854.60 810.20 17.33 o 6 -10 1 175.35 176.51 8.73 o 7 -10 1 2.26 0.06 3.16 o 8 -10 1 5.03 9.31 3.73 o 9 -10 1 13.78 13.22 4.54 o 10 -10 1 6.94 7.18 4.60 o 11 -10 1 240.10 241.03 11.55 o -4 -9 1 216.84 202.36 12.01 o -3 -9 1 116.75 110.32 8.50 o -2 -9 1 294.23 289.93 13.22 o -1 -9 1 1245.38 1182.41 36.94 o 0 -9 1 433.33 462.07 17.41 o 1 -9 1 46.39 39.53 2.97 o 2 -9 1 196.08 184.18 5.96 o 3 -9 1 106.90 112.58 4.65 o 4 -9 1 344.82 324.15 14.31 o 5 -9 1 524.51 536.53 16.66 o 6 -9 1 1067.92 1113.52 31.20 o 7 -9 1 851.24 828.07 24.42 o 8 -9 1 180.18 162.66 8.68 o 9 -9 1 6.25 0.69 3.33 o 10 -9 1 7.60 9.77 4.31 o 11 -9 1 15.90 14.42 4.88 o 12 -9 1 5.92 6.53 4.77 o -5 -8 1 131.19 163.12 10.23 o -4 -8 1 3.23 3.50 4.31 o -3 -8 1 217.50 221.15 11.20 o -2 -8 1 1733.93 1745.60 51.48 o -1 -8 1 562.56 591.86 20.40 o 0 -8 1 15.25 12.96 2.11 o 1 -8 1 1281.73 1253.25 30.08 o 2 -8 1 879.78 883.35 18.14 o 3 -8 1 0.23 0.00 1.98 o 4 -8 1 1.25 1.19 1.65 o 5 -8 1 668.73 654.13 13.89 o 6 -8 1 661.10 658.74 19.59 o 7 -8 1 0.85 0.97 1.85 o 8 -8 1 967.70 937.88 19.94 o 9 -8 1 579.80 585.35 13.81 o 10 -8 1 95.64 96.44 6.18 o 11 -8 1 1.62 0.00 4.25 o 12 -8 1 49.39 47.06 6.61 o -6 -7 1 635.21 659.55 23.33 o -5 -7 1 57.83 58.95 6.32 o -4 -7 1 301.76 299.98 12.87 o -3 -7 1 0.97 0.00 3.10 o -2 -7 1 182.32 189.84 9.25 o -1 -7 1 192.34 188.23 8.85 o 0 -7 1 1944.44 1894.30 36.14 o 1 -7 1 2697.42 2614.48 48.98 o 2 -7 1 70.87 64.44 3.12 o 3 -7 1 198.54 200.46 7.96 o 4 -7 1 1196.70 1227.51 23.98 o 5 -7 1 86.13 81.47 2.72 o 6 -7 1 129.21 125.93 8.16 o 7 -7 1 621.83 647.73 14.25 o 8 -7 1 1641.35 1644.13 48.95 o 9 -7 1 1048.27 1041.35 32.98 o 10 -7 1 50.26 49.36 5.80 o 11 -7 1 228.54 225.86 12.07 o 12 -7 1 1.48 3.39 5.06 o -7 -6 1 91.74 106.35 8.04 o -6 -6 1 4.01 2.41 3.91 o -5 -6 1 620.87 660.47 22.41 o -4 -6 1 383.74 402.14 15.00 o -3 -6 1 15.65 13.10 3.33 o -2 -6 1 147.64 137.38 7.18 o -1 -6 1 21.34 25.39 2.05 o 0 -6 1 7.13 14.14 2.44 o 1 -6 1 484.47 552.79 11.59 o 2 -6 1 1274.66 1198.35 23.10 o 3 -6 1 8840.21 9011.19 136.74 o 4 -6 1 2040.05 2102.87 32.80 o 5 -6 1 317.04 342.65 6.44 o 6 -6 1 118.63 105.78 5.75 o 7 -6 1 934.86 910.06 28.27 o 8 -6 1 333.73 326.13 12.87 o 9 -6 1 11.24 8.79 3.50 o 10 -6 1 1851.89 1874.99 56.77 o 11 -6 1 478.86 468.62 18.90 o 12 -6 1 44.17 44.30 6.78 o -7 -5 1 13.49 20.22 4.65 o -6 -5 1 77.29 101.24 7.24 o -5 -5 1 1200.99 755.79 24.82 o -4 -5 1 12.02 7.99 2.44 o -3 -5 1 2398.38 2406.38 48.11 o -2 -5 1 2499.60 2371.16 47.14 o -1 -5 1 678.34 652.67 10.97 o 0 -5 1 10.29 4.15 0.85 o 1 -5 1 2011.82 2140.77 39.76 o 2 -5 1 3770.56 3899.64 71.37 o 3 -5 1 1623.74 1617.60 30.78 o 4 -5 1 44.63 65.48 2.09 o 5 -5 1 505.37 428.60 9.34 o 6 -5 1 162.32 134.68 6.61 o 7 -5 1 26.80 27.12 3.62 o 8 -5 1 29.60 23.79 3.68 o 9 -5 1 4.89 1.15 3.68 o 10 -5 1 408.33 417.54 16.72 o 11 -5 1 31.60 39.82 5.80 o 12 -5 1 430.00 410.87 17.75 o -9 -4 1 81.47 80.32 8.16 o -8 -4 1 67.99 80.67 7.58 o -7 -4 1 317.24 336.61 9.89 o -6 -4 1 50.99 50.43 3.67 o -5 -4 1 236.99 238.32 7.22 o -4 -4 1 26.00 19.77 2.99 o -3 -4 1 4067.66 3881.77 76.00 o -2 -4 1 3401.63 3243.87 63.52 o -1 -4 1 3393.03 3715.73 56.85 o 0 -4 1 1349.43 1378.52 21.53 o 1 -4 1 2153.87 2227.07 41.06 o 2 -4 1 455.68 461.79 9.34 o 3 -4 1 862.38 914.08 18.33 o 4 -4 1 3364.65 3332.82 64.53 o 5 -4 1 1750.08 1576.78 31.10 o 6 -4 1 103.42 93.88 5.63 o 7 -4 1 775.81 729.07 23.50 o 8 -4 1 94.64 102.10 6.67 o 9 -4 1 258.22 231.15 10.92 o 10 -4 1 25.81 17.58 5.06 o 11 -4 1 224.08 226.38 11.95 o 12 -4 1 773.96 743.78 27.18 o -9 -3 1 124.53 130.66 10.17 o -8 -3 1 1350.30 1474.35 46.37 o -7 -3 1 303.85 327.78 9.29 o -6 -3 1 225.83 218.72 6.84 o -5 -3 1 269.59 257.53 7.26 o -4 -3 1 202.39 218.54 6.12 o -3 -3 1 1637.32 1710.66 34.29 o -2 -3 1 369.12 418.23 9.32 o -1 -3 1 4682.07 4660.78 70.88 o 0 -3 1 10295.41 10239.21 185.57 o 1 -3 1 178.09 192.53 4.22 o 2 -3 1 222.36 238.54 23.36 o 3 -3 1 404.12 439.56 10.89 o 4 -3 1 210.82 202.25 4.65 o 5 -3 1 574.00 631.63 13.03 o 6 -3 1 2622.81 2696.73 52.71 o 7 -3 1 4364.86 4289.28 121.64 o 8 -3 1 1857.29 1808.51 53.95 o 9 -3 1 0.73 0.00 3.50 o 10 -3 1 237.43 208.28 11.09 o 11 -3 1 169.53 172.60 10.63 o 12 -3 1 24.85 27.87 6.03 o -10 -2 1 0.22 0.00 4.65 o -9 -2 1 166.43 181.51 11.20 o -8 -2 1 493.47 527.57 19.71 o -7 -2 1 0.78 0.00 1.81 o -6 -2 1 627.88 613.86 14.01 o -5 -2 1 4203.93 4037.23 79.02 o -4 -2 1 100.23 102.94 3.68 o -3 -2 1 55.75 65.18 2.68 o -2 -2 1 808.51 776.03 15.96 o -1 -2 1 7155.03 7273.88 193.97 o 0 -2 1 6582.71 6775.67 180.93 o 1 -2 1 271.55 273.15 8.10 o 2 -2 1 10458.30 10663.09 206.05 o 3 -2 1 7006.19 7083.56 162.09 o 4 -2 1 900.73 932.95 18.72 o 5 -2 1 65.30 83.44 5.80 o 6 -2 1 856.93 850.13 17.55 o 7 -2 1 537.00 568.77 19.42 o 8 -2 1 32.67 31.31 4.48 o 9 -2 1 1843.23 1791.79 54.41 o 10 -2 1 975.38 939.88 31.43 o 11 -2 1 6.16 1.38 4.77 o 12 -2 1 17.38 13.33 5.69 o -11 -1 1 62.95 64.87 8.10 o -10 -1 1 92.51 103.14 8.85 o -9 -1 1 67.11 77.22 6.95 o -8 -1 1 16.18 17.87 4.48 o -7 -1 1 594.97 562.04 19.88 o -6 -1 1 2934.65 2940.12 58.11 o -5 -1 1 53.18 38.46 2.24 o -4 -1 1 1927.13 1922.22 38.05 o -3 -1 1 835.91 833.18 17.04 o -2 -1 1 1537.03 1634.54 32.07 o -1 -1 1 33.10 29.59 1.72 o 0 -1 1 6658.07 6786.93 181.91 o 1 -1 1 9524.26 9115.08 245.28 o 2 -1 1 2734.28 2709.79 52.46 o 3 -1 1 3315.39 3542.54 68.55 o 4 -1 1 7182.48 7491.74 144.05 o 5 -1 1 623.94 609.31 12.93 o 6 -1 1 54.69 63.66 3.10 o 7 -1 1 16.94 21.09 3.50 o 8 -1 1 1343.14 1336.33 41.37 o 9 -1 1 1335.38 1241.30 39.30 o 10 -1 1 7.03 12.70 4.48 o 11 -1 1 341.64 330.95 15.40 o -11 0 1 742.00 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