#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:45:48 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181878 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/59/2105917.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_2105917 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.6317 _cell_length_b 12.6036 _cell_length_c 13.0266 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.7539 _cod_data_source_file xk5015cmpd_5_0.001_kbarsup45.hkl _cod_data_source_block cmpd_5_0.001_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' Nigel01c in P2(1)2(1)2(1) superNova data set (micromount)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 308.65 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 30706.34 30495.99 389.64 o 4 0 0 248.51 346.71 90.45 o 6 0 0 1490.87 1420.17 174.08 o 8 0 0 497.55 466.33 152.60 o 1 1 0 705.57 901.74 61.01 o 2 1 0 437.18 726.57 78.40 o 3 1 0 565.46 702.96 65.86 o 4 1 0 10548.89 11148.29 243.40 o 5 1 0 5714.42 5718.97 201.34 o 6 1 0 32.27 11.98 42.57 o 7 1 0 4470.01 4689.27 223.43 o 8 1 0 2863.36 2836.70 197.52 o 9 1 0 2234.53 2334.09 199.75 o 0 2 0 352.18 229.71 40.06 o 1 2 0 41976.83 46428.17 236.57 o 2 2 0 39856.64 42268.44 316.05 o 3 2 0 18329.86 18528.18 391.46 o 4 2 0 17807.06 17338.27 310.56 o 5 2 0 4738.40 5010.13 214.71 o 6 2 0 6869.64 7081.46 188.86 o 7 2 0 119.33 229.62 88.59 o 8 2 0 1366.28 1263.33 143.20 o 9 2 0 183.93 175.16 106.62 o 1 3 0 30730.79 32749.67 209.51 o 2 3 0 148.09 201.95 69.60 o 3 3 0 2416.69 2903.19 86.46 o 4 3 0 12840.25 12770.04 354.86 o 5 3 0 400.79 497.82 62.17 o 6 3 0 45.75 79.32 51.08 o 7 3 0 34.99 88.84 82.58 o 8 3 0 6175.97 6362.72 528.37 o 9 3 0 501.87 618.35 184.83 o 0 4 0 6149.91 6530.64 195.03 o 1 4 0 23401.52 21934.82 199.39 o 2 4 0 12743.68 13175.25 153.85 o 3 4 0 26756.31 26954.86 506.35 o 4 4 0 27121.19 26077.32 465.32 o 5 4 0 2257.69 2315.27 178.65 o 6 4 0 475.64 450.74 106.80 o 7 4 0 9.58 -25.35 65.60 o 8 4 0 850.18 1094.92 204.97 o 9 4 0 664.05 687.99 186.94 o 1 5 0 1838.23 2212.76 123.03 o 2 5 0 14207.56 14626.45 180.92 o 3 5 0 7271.56 6858.32 279.76 o 4 5 0 1812.79 1642.33 157.47 o 5 5 0 3912.67 3594.96 234.87 o 6 5 0 745.33 704.44 129.61 o 7 5 0 1191.66 1147.27 124.84 o 8 5 0 172.36 347.24 159.32 o 9 5 0 816.92 714.74 202.79 o 0 6 0 56222.15 53276.55 658.38 o 1 6 0 617.29 673.58 84.53 o 2 6 0 20229.06 20146.34 232.15 o 3 6 0 618.07 647.15 68.35 o 4 6 0 487.53 414.42 102.54 o 5 6 0 2573.75 2457.61 207.51 o 6 6 0 36.82 257.90 103.37 o 7 6 0 1684.82 1594.20 148.89 o 8 6 0 325.22 554.65 183.14 o 9 6 0 1141.55 899.68 238.18 o 1 7 0 7216.64 7475.88 191.76 o 2 7 0 9874.81 9427.82 173.83 o 3 7 0 6103.74 6035.42 140.30 o 4 7 0 749.59 883.68 106.39 o 5 7 0 4379.90 4378.30 281.50 o 6 7 0 907.74 760.87 155.55 o 7 7 0 18.39 120.52 118.40 o 8 7 0 1267.04 1123.77 232.86 o 0 8 0 9858.97 9577.62 330.24 o 1 8 0 43.70 54.46 47.14 o 2 8 0 93.31 245.46 113.17 o 3 8 0 8513.16 8637.89 245.26 o 4 8 0 2208.55 2021.69 130.40 o 5 8 0 322.77 399.27 124.51 o 6 8 0 12298.59 12675.50 517.41 o 7 8 0 181.28 305.58 140.03 o 8 8 0 324.96 402.32 124.40 o 1 9 0 4582.11 4312.40 255.12 o 2 9 0 6735.19 6614.23 390.76 o 3 9 0 1235.76 1425.20 113.49 o 4 9 0 263.92 217.97 66.13 o 5 9 0 61.91 15.02 122.62 o 6 9 0 422.04 555.97 146.16 o 7 9 0 943.92 868.73 187.65 o 8 9 0 91.55 458.88 169.87 o 0 10 0 3297.56 3506.04 232.72 o 1 10 0 2472.24 2483.66 156.45 o 2 10 0 3230.92 3032.71 271.92 o 3 10 0 2465.17 2730.16 318.39 o 4 10 0 1592.93 1624.05 132.26 o 5 10 0 2868.94 2953.53 274.26 o 6 10 0 436.77 369.88 135.92 o 7 10 0 1869.79 1879.39 247.23 o 8 10 0 96.43 51.87 140.86 o 1 11 0 1418.02 1344.55 187.62 o 2 11 0 6101.13 6381.24 356.74 o 3 11 0 502.96 511.26 140.46 o 4 11 0 0.85 -14.28 108.12 o 5 11 0 19.98 2.98 109.55 o 6 11 0 480.19 707.75 189.09 o 7 11 0 446.23 506.79 182.10 o 0 12 0 1514.77 1735.94 195.46 o 1 12 0 86.35 89.34 65.34 o 2 12 0 9882.58 10414.27 471.00 o 3 12 0 217.79 89.15 105.13 o 4 12 0 1835.55 1827.34 236.37 o 5 12 0 42.49 140.13 146.00 o 6 12 0 1434.51 1688.23 249.14 o 1 13 0 224.64 224.63 76.90 o 2 13 0 449.24 528.08 144.30 o 3 13 0 2295.76 2588.67 272.65 o 4 13 0 489.77 576.31 166.92 o 5 13 0 471.07 522.93 182.13 o 0 14 0 1527.55 1406.11 195.95 o 1 14 0 693.50 764.96 170.36 o 2 14 0 131.35 59.63 116.19 o 3 14 0 39.62 -69.99 118.43 o 4 14 0 926.58 1088.99 228.35 o 1 15 0 553.59 600.46 167.94 o 2 15 0 1352.52 1586.82 231.56 o 3 15 0 1070.61 1103.53 219.64 o 1 16 0 43.85 -33.34 118.94 o 1 0 1 24311.77 24197.12 221.13 o 2 0 1 700.74 507.30 38.98 o 3 0 1 21451.88 21714.89 203.70 o 4 0 1 5907.85 5719.98 123.17 o 5 0 1 758.63 733.40 60.29 o 6 0 1 6952.62 6674.04 238.28 o 7 0 1 671.61 681.57 181.55 o 8 0 1 2344.78 2127.17 170.67 o 9 0 1 246.97 313.33 154.39 o -9 1 1 27.37 -31.64 105.21 o -8 1 1 2508.25 2455.02 184.95 o -7 1 1 5793.21 5763.57 260.71 o -6 1 1 1557.93 1544.28 126.41 o -5 1 1 21520.15 20721.70 240.13 o -4 1 1 17659.00 17148.72 191.84 o -3 1 1 5894.02 6432.89 99.36 o -2 1 1 11016.97 11319.76 235.78 o 1 1 1 26820.02 27558.44 201.46 o 2 1 1 11054.63 11760.92 216.26 o 3 1 1 6178.63 6687.04 124.49 o 4 1 1 17761.99 17186.89 223.19 o 5 1 1 22532.41 21973.95 328.17 o 6 1 1 1488.58 1443.14 125.00 o 7 1 1 5715.26 5943.74 554.64 o 8 1 1 2595.87 2646.84 189.46 o 9 1 1 28.67 33.97 87.70 o -9 2 1 1096.33 1070.45 151.17 o -8 2 1 459.58 579.86 109.68 o -7 2 1 2615.48 2853.47 182.89 o -6 2 1 609.43 623.36 93.26 o -5 2 1 989.27 1110.66 102.51 o -4 2 1 10338.80 9598.92 478.51 o -3 2 1 11628.57 11134.97 297.64 o -1 2 1 4797.22 4903.11 81.30 o 0 2 1 38924.11 39061.88 258.37 o 1 2 1 4450.39 4464.54 120.52 o 2 2 1 1776.95 1712.63 62.21 o 3 2 1 11999.85 11322.14 156.58 o 4 2 1 10775.28 10467.56 204.48 o 5 2 1 969.46 959.72 71.12 o 6 2 1 498.90 543.17 65.13 o 7 2 1 2660.69 2697.17 236.73 o 8 2 1 483.77 517.73 111.10 o 9 2 1 1040.69 1077.49 163.41 o -9 3 1 1173.74 1224.32 212.07 o -8 3 1 112.54 119.25 137.26 o -7 3 1 585.74 707.44 112.55 o -6 3 1 1482.82 1420.51 129.18 o -5 3 1 4912.42 4781.18 276.13 o -1 3 1 95266.39 94534.23 417.59 o 0 3 1 6443.19 6392.94 126.73 o 1 3 1 94735.66 93642.20 607.23 o 2 3 1 11570.29 11223.00 114.02 o 3 3 1 28384.42 28824.18 305.36 o 4 3 1 3492.93 3405.59 100.03 o 5 3 1 4822.69 4422.03 142.75 o 6 3 1 1455.75 1585.42 98.32 o 7 3 1 527.79 423.49 91.57 o 8 3 1 126.58 184.96 97.25 o 9 3 1 1127.80 882.79 207.88 o -9 4 1 119.37 274.34 172.93 o -8 4 1 602.64 629.01 176.00 o -7 4 1 899.63 965.92 111.87 o -6 4 1 4207.09 4138.84 193.65 o -2 4 1 8236.60 7809.90 142.29 o -1 4 1 15404.78 14903.25 272.93 o 0 4 1 10725.64 11548.15 152.71 o 1 4 1 15103.40 14271.63 164.96 o 2 4 1 8397.18 8188.45 129.75 o 3 4 1 1202.59 1416.68 125.72 o 4 4 1 15408.84 15261.86 245.58 o 5 4 1 3137.25 3097.77 203.12 o 6 4 1 4277.29 4123.85 187.10 o 7 4 1 874.76 867.53 166.85 o 8 4 1 575.97 781.36 187.90 o 9 4 1 105.21 16.47 139.13 o -9 5 1 407.16 270.69 171.91 o -8 5 1 1843.11 1554.32 248.59 o -7 5 1 1350.55 1250.13 127.49 o -6 5 1 523.46 492.02 117.35 o -5 5 1 12862.87 12232.63 424.65 o -4 5 1 8308.73 8279.53 328.98 o -3 5 1 25014.08 23992.39 421.90 o -2 5 1 1357.75 1156.71 58.38 o -1 5 1 3126.20 3411.54 115.22 o 0 5 1 1659.36 1360.90 93.65 o 1 5 1 3182.56 3361.45 93.22 o 2 5 1 1604.32 1451.47 59.74 o 3 5 1 25062.29 24025.82 232.71 o 4 5 1 8329.69 8578.43 197.78 o 5 5 1 12533.51 12670.11 418.60 o 6 5 1 465.95 553.35 111.12 o 7 5 1 1439.88 1456.99 226.47 o 8 5 1 1911.33 1732.38 252.20 o 9 5 1 423.49 169.98 159.33 o -8 6 1 140.18 -31.98 133.38 o -7 6 1 758.97 817.68 116.87 o -6 6 1 1696.02 1874.17 200.76 o -5 6 1 1346.92 1310.41 163.52 o -4 6 1 1642.44 1764.69 111.18 o -3 6 1 17349.25 16914.25 295.52 o -2 6 1 6009.90 5726.65 127.80 o -1 6 1 7913.25 8274.57 188.36 o 0 6 1 58.69 70.25 43.82 o 1 6 1 7637.79 8012.71 180.30 o 2 6 1 5992.12 5766.01 126.60 o 3 6 1 18322.11 17851.02 331.24 o 4 6 1 1654.50 1610.29 164.31 o 5 6 1 1215.73 1070.09 149.75 o 6 6 1 1656.27 1580.10 180.14 o 7 6 1 724.25 730.53 185.80 o 8 6 1 146.14 74.78 126.41 o 9 6 1 476.18 474.84 195.83 o -8 7 1 424.36 458.74 109.05 o -7 7 1 2811.74 2572.45 251.71 o -6 7 1 1292.31 1362.69 185.26 o -5 7 1 4537.84 4191.48 281.23 o -4 7 1 3666.32 3991.35 231.42 o -3 7 1 1146.50 1060.28 66.00 o -2 7 1 16230.08 15431.17 293.12 o -1 7 1 15210.66 15158.44 274.42 o 0 7 1 194.49 271.42 53.93 o 1 7 1 15950.80 15573.88 227.74 o 2 7 1 15966.07 15266.53 219.15 o 3 7 1 1161.93 1234.21 144.52 o 4 7 1 3420.88 3317.28 161.09 o 5 7 1 4501.50 4446.89 282.22 o 6 7 1 1268.28 1167.93 168.59 o 7 7 1 2837.07 3029.75 264.21 o 8 7 1 368.56 163.00 149.66 o -8 8 1 850.01 981.38 155.95 o -7 8 1 1370.82 1557.89 211.13 o -6 8 1 29.28 92.84 109.80 o -5 8 1 2188.62 2290.75 223.27 o -4 8 1 343.42 191.67 61.47 o -3 8 1 3643.95 3789.33 194.38 o -2 8 1 6909.15 6574.50 194.83 o -1 8 1 534.15 600.46 80.15 o 0 8 1 7287.34 7563.40 209.68 o 1 8 1 565.22 597.00 72.92 o 2 8 1 7254.28 7005.99 229.84 o 3 8 1 3960.25 3958.63 174.09 o 4 8 1 326.11 269.13 64.19 o 5 8 1 2104.10 2256.67 278.02 o 6 8 1 23.65 192.94 107.48 o 7 8 1 1325.71 1091.86 188.89 o 8 8 1 854.87 860.39 217.77 o -8 9 1 129.21 83.60 123.37 o -7 9 1 525.19 717.80 173.06 o -6 9 1 1225.71 1253.99 192.29 o -5 9 1 473.67 535.83 132.89 o -4 9 1 369.26 362.07 119.59 o -3 9 1 1287.07 1313.20 168.91 o -2 9 1 2819.95 2947.05 204.46 o -1 9 1 25653.10 25274.46 403.75 o 0 9 1 4593.17 4479.07 173.70 o 1 9 1 25072.61 24444.27 411.50 o 2 9 1 2845.41 3049.20 118.89 o 3 9 1 1255.47 1262.79 112.81 o 4 9 1 369.50 434.19 83.52 o 5 9 1 463.82 448.92 128.63 o 6 9 1 1239.01 1185.65 183.63 o 7 9 1 499.09 786.67 174.77 o 8 9 1 117.92 146.17 132.75 o -7 10 1 818.52 854.98 192.23 o -6 10 1 2918.89 2872.47 290.60 o -5 10 1 327.42 106.56 110.21 o -4 10 1 630.99 609.50 144.31 o -3 10 1 1596.18 1648.43 194.47 o -2 10 1 62.98 99.96 56.69 o -1 10 1 859.46 801.98 112.37 o 0 10 1 91.38 73.19 53.83 o 1 10 1 875.36 958.95 96.61 o 2 10 1 58.63 81.62 92.41 o 3 10 1 1607.11 2175.40 286.38 o 4 10 1 697.59 628.60 119.44 o 5 10 1 302.79 268.06 128.81 o 6 10 1 2945.99 3009.29 290.49 o 7 10 1 833.93 953.56 206.71 o 8 10 1 22.10 227.95 142.53 o -7 11 1 665.38 618.62 185.29 o -6 11 1 835.46 666.07 171.95 o -5 11 1 2252.06 2805.67 284.37 o -4 11 1 772.80 572.21 154.83 o -3 11 1 5958.51 5891.37 362.38 o -2 11 1 2290.48 2194.14 220.60 o -1 11 1 1397.83 1381.61 118.47 o 0 11 1 1201.40 1267.25 114.61 o 1 11 1 1324.69 1397.81 116.97 o 2 11 1 2251.23 2012.16 212.11 o 3 11 1 5773.41 6201.10 620.24 o 4 11 1 770.05 865.88 151.69 o 5 11 1 2161.88 2223.54 251.33 o 6 11 1 805.49 1112.53 208.77 o 7 11 1 605.41 789.92 192.51 o -6 12 1 9.52 -40.02 129.41 o -5 12 1 807.19 815.80 174.49 o -4 12 1 95.37 212.94 121.09 o -3 12 1 506.04 907.49 183.03 o -2 12 1 2841.68 2822.22 265.41 o -1 12 1 57.71 59.07 65.61 o 0 12 1 1646.60 1856.07 140.44 o 1 12 1 51.33 30.48 63.56 o 2 12 1 2726.90 2959.35 266.70 o 3 12 1 504.03 517.52 153.15 o 4 12 1 72.15 168.45 112.96 o 5 12 1 835.11 935.83 194.06 o 6 12 1 12.47 -45.70 119.27 o -5 13 1 492.07 599.08 171.37 o -4 13 1 370.71 525.02 157.95 o -3 13 1 1434.37 1684.35 230.80 o -2 13 1 2333.02 2748.84 270.25 o -1 13 1 2122.08 2265.94 345.21 o 0 13 1 70.79 81.25 70.16 o 1 13 1 2314.02 2512.84 255.46 o 2 13 1 2310.94 2231.49 251.95 o 3 13 1 1418.55 1650.80 235.73 o 4 13 1 396.76 540.22 162.68 o 5 13 1 480.20 323.78 160.71 o -4 14 1 405.12 812.92 193.69 o -3 14 1 1003.69 1056.87 204.23 o -2 14 1 621.42 819.43 177.89 o -1 14 1 489.89 454.77 147.37 o 0 14 1 12.47 190.17 83.25 o 1 14 1 508.94 591.11 156.76 o 2 14 1 592.25 688.15 179.57 o 3 14 1 954.56 1003.80 203.84 o 4 14 1 408.19 375.35 153.62 o -3 15 1 185.91 386.21 159.26 o -2 15 1 23.82 303.39 159.21 o -1 15 1 2166.49 2292.42 266.17 o 0 15 1 828.41 992.83 188.63 o 1 15 1 2132.45 1807.85 253.06 o 2 15 1 21.90 86.21 117.04 o 3 15 1 212.19 414.85 167.16 o -1 16 1 512.26 592.25 172.25 o 1 16 1 524.30 639.32 189.62 o 0 0 2 12054.48 13153.97 229.07 o 1 0 2 8964.09 10029.40 86.02 o 2 0 2 77526.93 80454.03 290.01 o 3 0 2 7458.14 8307.21 125.04 o 4 0 2 227.36 258.69 44.46 o 5 0 2 3426.36 3676.54 132.04 o 6 0 2 898.17 884.01 177.29 o 7 0 2 2195.88 2073.57 154.72 o 8 0 2 1839.43 1857.86 163.00 o 9 0 2 747.37 744.79 362.66 o 10 0 2 831.78 718.73 216.16 o -10 1 2 407.79 253.92 140.74 o -9 1 2 84.03 58.96 97.14 o -8 1 2 358.12 425.39 101.82 o -7 1 2 1101.24 1192.80 127.47 o -6 1 2 1361.00 1458.63 241.79 o -5 1 2 11151.33 11496.07 277.77 o -4 1 2 3373.96 3497.96 84.89 o -3 1 2 1836.01 1815.12 52.88 o -2 1 2 3120.29 3284.21 97.99 o -1 1 2 38744.78 41585.30 459.82 o 0 1 2 21197.24 23188.73 343.47 o 1 1 2 38531.55 42434.46 195.89 o 2 1 2 3029.05 3100.65 103.61 o 3 1 2 1993.29 2007.65 62.56 o 4 1 2 3637.87 3610.56 106.21 o 5 1 2 11076.83 11330.79 243.41 o 6 1 2 1353.84 1380.04 118.90 o 7 1 2 1184.93 1368.56 134.42 o 8 1 2 350.30 357.30 100.64 o 9 1 2 72.05 145.88 97.24 o -9 2 2 366.76 264.95 116.16 o -8 2 2 2700.39 2717.93 194.83 o -7 2 2 2164.30 2258.39 161.79 o -6 2 2 9091.57 8932.62 280.84 o -5 2 2 3889.59 3844.13 167.99 o -4 2 2 28013.20 28151.86 435.71 o -3 2 2 13638.22 13281.64 317.03 o 0 2 2 15165.90 15743.18 185.33 o 1 2 2 6023.77 6443.47 178.01 o 2 2 2 13213.99 13954.46 205.54 o 3 2 2 13911.04 13883.58 187.86 o 4 2 2 28167.79 28219.64 254.16 o 5 2 2 3923.81 3810.05 158.34 o 6 2 2 8972.49 8529.50 618.70 o 7 2 2 2255.68 2428.41 171.60 o 8 2 2 2560.20 2741.69 192.34 o 9 2 2 378.54 423.70 117.55 o -9 3 2 283.98 227.35 160.19 o -8 3 2 311.23 539.55 153.54 o -7 3 2 429.29 449.94 147.76 o -6 3 2 2734.10 2410.66 232.83 o -5 3 2 1141.73 1090.17 150.34 o -2 3 2 32146.79 33020.01 316.39 o -1 3 2 12063.06 11989.04 245.52 o 0 3 2 11171.87 12640.94 188.20 o 1 3 2 11358.23 11255.58 261.73 o 2 3 2 31303.09 31857.49 463.64 o 3 3 2 5846.47 5661.37 153.18 o 4 3 2 9059.78 9198.03 173.50 o 5 3 2 1158.07 1330.21 98.82 o 6 3 2 2683.79 2672.58 156.67 o 7 3 2 451.20 567.26 105.52 o 8 3 2 321.11 264.00 102.97 o 9 3 2 273.96 249.59 163.52 o -9 4 2 1345.10 1191.34 236.43 o -8 4 2 596.24 703.43 199.67 o -7 4 2 3970.76 4010.40 322.47 o -6 4 2 5103.47 4910.75 327.30 o -3 4 2 20461.51 20577.50 324.32 o -2 4 2 14405.43 14216.69 248.74 o -1 4 2 2923.90 2804.14 134.54 o 0 4 2 27383.59 28033.87 308.24 o 1 4 2 2535.77 2526.94 103.19 o 2 4 2 14734.07 14388.88 173.67 o 3 4 2 21633.43 22497.07 323.97 o 4 4 2 7044.26 7034.95 195.39 o 5 4 2 50.07 44.84 70.08 o 6 4 2 5252.31 4916.04 199.60 o 7 4 2 4014.21 3854.43 297.42 o 8 4 2 577.63 507.55 157.96 o 9 4 2 1246.31 1866.75 271.46 o -9 5 2 173.39 178.81 185.49 o -8 5 2 753.09 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