#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:39:57 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181912 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/11/2241118.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_2241118 _cell_angle_alpha 90.000 _cell_angle_beta 99.435 _cell_angle_gamma 90.000 _cell_length_a 15.4807 _cell_length_b 14.3435 _cell_length_c 17.7605 _exptl_crystal_F_000 1888.00 _reflns_d_resolution_high 0.7251 _cod_data_source_file wm5210Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DS220' _shelx_refln_list_code 4 _shelx_f_calc_maximum 486.50 _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+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 5 1 -24 178.52 67.94 361.10 o 5 1 -23 713.31 824.84 340.42 o 7 1 -23 326.40 316.77 198.92 o 9 1 -23 114.60 104.88 250.62 o 4 2 -23 1094.66 1247.72 342.64 o 6 2 -23 1551.08 1524.14 350.51 o 8 2 -23 302.56 231.50 322.45 o 3 3 -23 337.48 346.82 336.97 o 5 3 -23 848.18 1034.06 346.82 o 7 3 -23 552.62 186.09 247.38 o 4 4 -23 297.71 328.61 244.67 o 6 4 -23 296.92 473.59 349.77 o 3 5 -23 600.62 896.22 359.87 o 5 5 -23 323.49 576.47 353.71 o 4 6 -23 363.42 331.81 358.14 o 4 0 -22 109.32 -29.54 217.35 o 6 0 -22 256.46 388.66 316.30 o 8 0 -22 1098.79 968.59 231.62 o 10 0 -22 1006.85 135.38 236.05 o 5 1 -22 341.38 394.71 223.47 o 7 1 -22 981.92 1180.69 225.92 o 9 1 -22 1145.91 1020.61 264.61 o 11 1 -22 26.52 -39.87 198.62 o 4 2 -22 2214.62 2608.90 322.21 o 6 2 -22 2133.22 2138.26 231.83 o 8 2 -22 1197.65 869.17 189.78 o 10 2 -22 343.95 157.16 238.10 o 3 3 -22 1265.85 1177.56 323.93 o 5 3 -22 4317.19 4232.73 336.48 o 7 3 -22 2498.25 1826.26 397.77 o 9 3 -22 152.39 304.83 234.53 o 11 3 -22 2305.65 1196.97 181.97 o 2 4 -22 168.82 59.32 229.41 o 4 4 -22 3089.96 3011.85 337.71 o 6 4 -22 4455.36 4431.86 340.67 o 8 4 -22 285.95 351.74 336.73 o 10 4 -22 2358.25 2203.88 209.20 o 3 5 -22 984.49 1101.26 335.50 o 5 5 -22 2146.28 2184.55 342.88 o 7 5 -22 1380.58 1522.91 334.02 o 9 5 -22 242.86 169.56 271.14 o 2 6 -22 1555.40 1409.19 351.50 o 4 6 -22 1097.37 1323.28 346.57 o 6 6 -22 325.49 440.11 344.60 o 8 6 -22 221.84 210.29 251.56 o 1 7 -22 1076.82 433.22 257.22 o 3 7 -22 1623.75 1410.42 355.44 o 5 7 -22 312.93 117.41 352.24 o 7 7 -22 441.97 324.48 254.79 o 2 8 -22 1237.34 827.54 368.97 o 4 8 -22 370.23 351.09 257.07 o 3 1 -21 291.57 231.38 209.72 o 5 1 -21 1225.29 1365.12 171.42 o 7 1 -21 661.64 739.23 214.16 o 9 1 -21 177.35 136.54 219.27 o 11 1 -21 613.45 438.92 166.27 o 13 1 -21 519.64 441.52 178.12 o 2 2 -21 26.34 -58.09 209.96 o 4 2 -21 1484.57 1871.20 309.90 o 6 2 -21 1571.62 1735.04 178.72 o 8 2 -21 153.16 231.91 156.46 o 10 2 -21 1094.22 846.73 268.67 o 12 2 -21 1906.29 1955.40 244.18 o 3 3 -21 345.44 72.12 218.58 o 5 3 -21 832.68 978.43 302.27 o 7 3 -21 271.71 265.30 216.93 o 9 3 -21 510.96 470.57 160.29 o 11 3 -21 1207.04 1203.45 197.28 o 2 4 -21 687.46 1002.06 308.42 o 4 4 -21 665.02 1189.13 310.14 o 6 4 -21 0.77 -7.14 302.51 o 8 4 -21 216.69 302.41 182.69 o 10 4 -21 312.38 180.74 173.93 o 12 4 -21 293.66 197.08 223.87 o 1 5 -21 617.57 572.54 224.24 o 3 5 -21 1318.44 1514.78 311.38 o 5 5 -21 838.70 758.87 314.08 o 7 5 -21 373.41 121.54 249.15 o 9 5 -21 573.41 92.50 160.43 o 11 5 -21 501.72 346.57 215.12 o 2 6 -21 916.59 588.54 323.44 o 4 6 -21 654.11 700.04 317.53 o 6 6 -21 280.60 187.89 248.57 o 8 6 -21 550.69 446.14 238.08 o 10 6 -21 937.92 838.50 272.21 o 1 7 -21 80.63 61.54 333.04 o 3 7 -21 211.87 180.18 326.39 o 5 7 -21 102.12 48.02 230.48 o 7 7 -21 565.15 462.08 242.41 o 9 7 -21 434.00 328.53 251.33 o 0 8 -21 775.02 36.68 242.45 o 2 8 -21 15.48 23.38 420.91 o 4 8 -21 1237.68 1393.31 246.80 o 6 8 -21 1376.83 943.19 242.71 o 8 8 -21 748.09 618.15 255.07 o 1 9 -21 1014.14 709.89 429.03 o 3 9 -21 577.77 486.54 365.90 o 5 9 -21 2722.23 2383.15 357.28 o 4 0 -20 3767.91 4298.21 295.87 o 6 0 -20 1176.47 909.76 203.32 o 8 0 -20 3669.02 3812.07 307.68 o 10 0 -20 3376.02 3133.20 311.13 o 12 0 -20 96.49 166.89 311.13 o 14 0 -20 4132.38 1499.03 253.53 o 3 1 -20 1325.96 1526.85 205.78 o 5 1 -20 1440.36 1340.98 418.82 o 7 1 -20 1611.21 1626.39 171.12 o 9 1 -20 2416.06 2695.84 214.34 o 11 1 -20 220.15 244.21 178.93 o 13 1 -20 1243.83 1173.55 168.39 o 2 2 -20 365.23 313.34 197.41 o 4 2 -20 2055.53 2203.26 288.98 o 6 2 -20 3740.08 4087.08 179.32 o 8 2 -20 828.54 1076.72 173.39 o 10 2 -20 109.19 0.44 179.39 o 12 2 -20 1498.79 1567.36 234.53 o 14 2 -20 2153.57 1453.07 283.68 o 1 3 -20 1787.16 1923.39 207.01 o 3 3 -20 666.22 734.50 290.45 o 5 3 -20 7920.51 4233.47 228.42 o 7 3 -20 3343.53 3501.54 211.56 o 9 3 -20 45.62 -34.23 175.68 o 11 3 -20 2882.35 2803.42 571.98 o 13 3 -20 3034.67 2735.38 811.21 o 2 4 -20 50.96 -31.01 294.14 o 4 4 -20 4063.76 4419.80 306.21 o 6 4 -20 6044.66 3941.79 223.99 o 8 4 -20 441.97 337.68 157.92 o 10 4 -20 1486.95 1065.32 281.21 o 12 4 -20 4111.43 3238.09 625.38 o 1 5 -20 828.81 986.31 297.34 o 3 5 -20 871.55 890.80 301.53 o 5 5 -20 3257.09 3193.66 267.93 o 7 5 -20 1635.29 1611.60 252.18 o 9 5 -20 187.03 244.78 191.05 o 11 5 -20 2451.04 1318.48 320.63 o 13 5 -20 1597.58 1163.18 431.68 o 0 6 -20 509.17 -4.43 213.65 o 2 6 -20 1094.54 1112.33 300.54 o 4 6 -20 1620.86 1535.11 220.06 o 6 6 -20 288.72 528.16 217.77 o 8 6 -20 1312.32 1071.25 228.22 o 10 6 -20 1922.83 531.40 413.38 o 12 6 -20 498.98 356.01 203.13 o 1 7 -20 893.01 1094.12 313.59 o 3 7 -20 3569.86 3708.11 249.84 o 5 7 -20 651.42 602.79 237.98 o 7 7 -20 619.39 596.07 229.47 o 9 7 -20 2703.93 2066.16 647.98 o 11 7 -20 1299.96 1022.72 278.88 o 0 8 -20 115.16 39.88 329.59 o 2 8 -20 1765.33 1502.37 446.02 o 4 8 -20 1773.95 1906.99 310.76 o 6 8 -20 27.46 23.27 232.00 o 8 8 -20 1656.86 1350.47 451.80 o 10 8 -20 2313.17 2210.86 485.15 o 1 9 -20 613.34 523.23 262.62 o 3 9 -20 775.34 553.88 264.61 o 5 9 -20 180.86 150.58 240.48 o 7 9 -20 638.45 419.82 198.46 o 9 9 -20 723.55 564.44 207.00 o 0 10 -20 1084.56 844.16 323.07 o 2 10 -20 38.02 50.57 265.84 o 4 10 -20 504.63 294.55 244.61 o 6 10 -20 1097.06 1333.79 249.31 o 3 11 -20 354.41 351.50 361.59 o 3 1 -19 1717.65 1811.85 196.67 o 5 1 -19 1107.95 1296.54 157.39 o 7 1 -19 221.04 309.94 201.35 o 9 1 -19 507.02 627.07 164.60 o 11 1 -19 1120.75 837.15 257.84 o 13 1 -19 410.08 279.49 159.82 o 15 1 -19 118.26 126.36 161.70 o 2 2 -19 1362.12 1564.26 264.61 o 4 2 -19 3416.89 3762.38 200.74 o 6 2 -19 1584.50 1780.25 195.37 o 8 2 -19 141.89 232.77 162.43 o 10 2 -19 597.38 547.41 149.94 o 12 2 -19 1691.62 1605.64 211.18 o 14 2 -19 127.90 84.59 158.91 o 1 3 -19 1396.18 1735.82 281.59 o 3 3 -19 440.12 498.94 270.51 o 5 3 -19 719.74 750.69 386.45 o 7 3 -19 688.92 815.88 152.42 o 9 3 -19 12.46 -0.80 156.74 o 11 3 -19 231.27 266.71 185.08 o 13 3 -19 331.87 462.00 205.09 o 15 3 -19 32.45 166.12 213.97 o 0 4 -19 559.39 302.51 201.35 o 2 4 -19 553.28 403.93 195.69 o 4 4 -19 290.22 575.24 275.44 o 6 4 -19 154.89 56.66 123.53 o 8 4 -19 992.18 1104.01 133.98 o 10 4 -19 983.47 874.51 156.85 o 12 4 -19 195.30 140.44 192.68 o 14 4 -19 87.46 167.99 210.63 o 1 5 -19 332.73 431.99 282.33 o 3 5 -19 2511.15 2846.19 294.39 o 5 5 -19 1201.00 1163.55 168.34 o 7 5 -19 692.89 701.80 226.93 o 9 5 -19 2454.92 2650.08 165.02 o 11 5 -19 1883.35 1909.39 305.24 o 13 5 -19 89.42 91.89 167.58 o 0 6 -19 43.65 82.21 285.28 o 2 6 -19 1385.45 1437.25 297.59 o 4 6 -19 2140.93 1960.80 210.92 o 6 6 -19 0.44 127.93 205.77 o 8 6 -19 2226.49 2016.13 218.43 o 10 6 -19 1981.45 1960.81 198.59 o 12 6 -19 395.07 382.39 192.04 o 1 7 -19 277.82 244.92 291.93 o 3 7 -19 455.77 520.59 230.02 o 5 7 -19 322.95 359.05 210.00 o 7 7 -19 840.70 888.96 216.23 o 9 7 -19 541.82 626.73 228.00 o 11 7 -19 150.08 77.34 169.57 o 13 7 -19 290.49 55.05 175.37 o 0 8 -19 1257.36 1265.93 319.50 o 2 8 -19 103.80 67.46 213.82 o 4 8 -19 293.40 329.99 215.78 o 6 8 -19 2986.16 2832.01 554.44 o 8 8 -19 1387.36 1595.13 223.39 o 10 8 -19 238.46 299.61 238.07 o 12 8 -19 1103.25 1083.79 255.03 o -1 9 -19 2178.80 278.39 238.02 o 1 9 -19 765.96 847.54 221.27 o 3 9 -19 806.20 612.66 222.75 o 5 9 -19 3296.95 3107.37 533.15 o 7 9 -19 3191.43 3575.56 235.90 o 9 9 -19 549.73 310.47 196.83 o 11 9 -19 1591.85 1731.11 254.78 o 0 10 -19 1283.52 1100.94 211.84 o 2 10 -19 159.14 156.35 184.15 o 4 10 -19 1701.57 1338.84 206.15 o 6 10 -19 2811.81 1498.20 172.55 o 8 10 -19 817.50 685.31 358.27 o 10 10 -19 637.51 650.07 365.77 o -1 11 -19 603.94 470.78 510.63 o 1 11 -19 112.95 80.36 269.12 o 3 11 -19 456.49 392.43 197.94 o 5 11 -19 1957.41 2320.64 250.44 o 7 11 -19 1099.47 1267.45 252.26 o 2 12 -19 1002.01 607.59 255.71 o 4 12 -19 1504.70 1611.78 257.62 o 2 0 -18 4753.58 4911.36 274.70 o 4 0 -18 8489.29 9002.06 223.99 o 6 0 -18 646.67 628.66 259.19 o 8 0 -18 3491.80 3553.86 272.98 o 10 0 -18 4746.46 5115.90 288.73 o 12 0 -18 116.32 147.93 208.98 o 14 0 -18 4677.95 2168.60 662.28 o 16 0 -18 3944.16 2463.34 1416.93 o 1 1 -18 941.52 775.11 185.10 o 3 1 -18 5126.00 5606.92 167.72 o 5 1 -18 4690.97 4709.10 162.70 o 7 1 -18 3255.10 3523.15 191.54 o 9 1 -18 4273.77 4537.36 197.46 o 11 1 -18 1290.02 1158.55 170.22 o 13 1 -18 1524.75 1490.73 216.13 o 15 1 -18 5007.33 4218.16 1073.48 o 2 2 -18 1181.23 1380.14 267.31 o 4 2 -18 2162.46 2569.04 186.41 o 6 2 -18 4216.82 4371.80 302.39 o 8 2 -18 2131.73 2272.04 179.98 o 10 2 -18 421.13 474.46 151.25 o 12 2 -18 2070.79 1186.19 140.10 o 14 2 -18 2406.60 1674.47 461.63 o 16 2 -18 1122.39 965.21 263.15 o 1 3 -18 2900.23 3119.41 272.73 o 3 3 -18 323.21 326.64 256.98 o 5 3 -18 6291.95 6500.58 240.73 o 7 3 -18 5719.82 5977.94 177.08 o 9 3 -18 62.21 167.24 172.14 o 11 3 -18 2630.94 2224.44 264.45 o 13 3 -18 2963.99 1804.81 335.65 o 15 3 -18 843.56 757.05 194.49 o 0 4 -18 6035.21 6804.96 301.04 o 2 4 -18 633.35 537.34 188.06 o 4 4 -18 2989.73 2882.99 196.53 o 6 4 -18 9340.76 10173.97 182.23 o 8 4 -18 2016.79 2252.21 232.93 o 10 4 -18 889.85 808.87 167.16 o 12 4 -18 3050.20 2678.55 400.95 o 14 4 -18 1100.07 1022.15 203.30 o 1 5 -18 3193.06 2838.31 287.01 o 3 5 -18 52.83 88.44 188.19 o 5 5 -18 1781.52 1474.18 255.13 o 7 5 -18 3454.55 3795.78 177.05 o 9 5 -18 253.00 232.67 163.41 o 11 5 -18 1041.46 1172.52 151.13 o 13 5 -18 827.67 890.88 172.87 o 15 5 -18 245.20 61.19 177.08 o 0 6 -18 1040.41 1070.98 284.30 o 2 6 -18 1257.63 1391.03 195.88 o 4 6 -18 288.92 453.46 194.75 o 6 6 -18 781.64 686.09 199.97 o 8 6 -18 2244.43 2408.38 230.04 o 10 6 -18 2434.15 2462.60 188.42 o 12 6 -18 243.59 181.55 138.16 o 14 6 -18 660.50 590.98 198.29 o -1 7 -18 1140.95 1389.50 303.74 o 1 7 -18 886.30 928.25 203.78 o 3 7 -18 4059.97 4018.94 214.41 o 5 7 -18 591.27 536.30 201.03 o 7 7 -18 1903.13 1606.35 451.92 o 9 7 -18 6415.44 6751.96 235.94 o 11 7 -18 3878.77 4064.67 166.28 o 13 7 -18 436.31 326.30 170.39 o -8 8 -18 1600.93 1418.05 365.53 o -6 8 -18 0.03 -92.30 331.56 o 0 8 -18 308.85 262.11 205.12 o 2 8 -18 3074.11 2990.85 198.27 o 4 8 -18 1486.55 1469.40 173.41 o 6 8 -18 119.63 37.32 207.90 o 8 8 -18 3025.14 3072.65 223.66 o 10 8 -18 5181.05 5434.23 261.37 o 12 8 -18 218.84 100.85 236.68 o -7 9 -18 129.89 120.37 352.97 o -5 9 -18 343.39 306.94 333.77 o -3 9 -18 646.70 461.52 320.73 o -1 9 -18 958.01 747.44 220.74 o 1 9 -18 1120.95 1114.41 236.44 o 3 9 -18 981.09 877.60 176.67 o 5 9 -18 566.47 475.57 216.48 o 7 9 -18 875.60 765.73 219.98 o 9 9 -18 1529.01 1595.65 296.11 o 11 9 -18 428.80 555.52 238.36 o -6 10 -18 765.37 532.17 362.33 o -4 10 -18 46.18 23.14 334.27 o -2 10 -18 818.36 605.57 201.58 o 0 10 -18 1726.05 1702.57 287.01 o 2 10 -18 529.37 535.78 183.66 o 4 10 -18 519.60 355.90 264.61 o 6 10 -18 1100.58 1118.20 226.25 o 8 10 -18 670.20 647.10 238.27 o 10 10 -18 82.76 107.25 241.11 o -5 11 -18 453.08 107.07 364.79 o -3 11 -18 244.55 114.70 340.91 o -1 11 -18 1357.17 1053.09 277.52 o 1 11 -18 658.82 537.80 190.15 o 3 11 -18 391.63 277.03 183.43 o 5 11 -18 2069.04 1671.57 575.00 o 7 11 -18 999.32 768.21 234.94 o 9 11 -18 301.86 116.89 203.57 o -2 12 -18 339.87 267.99 274.51 o 0 12 -18 303.15 193.75 189.85 o 2 12 -18 18.68 23.11 237.65 o 4 12 -18 955.75 1031.35 246.53 o 6 12 -18 1172.29 1110.42 204.09 o 8 12 -18 99.61 150.44 206.85 o 1 13 -18 427.44 4.43 565.89 o 3 13 -18 910.99 878.32 374.63 o 1 1 -17 925.02 1119.72 179.19 o 3 1 -17 5967.72 6747.99 272.73 o 5 1 -17 1867.43 1966.54 146.50 o 7 1 -17 447.72 427.07 227.07 o 9 1 -17 963.81 946.54 176.47 o 11 1 -17 1233.52 901.32 131.06 o 13 1 -17 323.45 421.55 176.01 o 15 1 -17 123.38 141.14 147.36 o 17 1 -17 490.46 304.34 144.63 o 0 2 -17 3464.46 2554.26 191.01 o 2 2 -17 3515.33 2831.17 190.76 o 4 2 -17 3617.27 3774.55 154.20 o 6 2 -17 2163.62 2245.56 140.19 o 8 2 -17 2105.67 1997.18 145.62 o 10 2 -17 1847.22 1729.14 168.14 o 12 2 -17 1232.64 1328.86 147.72 o 14 2 -17 117.47 59.27 175.59 o 16 2 -17 261.47 176.75 158.81 o 1 3 -17 1541.94 1800.07 253.28 o 3 3 -17 2763.42 2952.03 259.93 o 5 3 -17 728.22 794.15 146.32 o 7 3 -17 2472.80 2314.06 351.63 o 9 3 -17 295.86 260.74 132.05 o 11 3 -17 107.73 112.31 135.22 o 13 3 -17 192.12 241.63 172.61 o 15 3 -17 246.57 325.48 144.21 o 0 4 -17 378.81 517.65 255.99 o 2 4 -17 111.53 160.49 177.47 o 4 4 -17 91.27 193.56 177.61 o 6 4 -17 878.78 1045.70 119.72 o 8 4 -17 1489.44 1703.38 137.50 o 10 4 -17 949.62 842.12 145.77 o 12 4 -17 129.21 229.29 169.15 o 14 4 -17 382.49 333.28 156.50 o 16 4 -17 1188.77 939.26 157.19 o -1 5 -17 2146.90 2291.87 275.68 o 1 5 -17 24.09 47.26 255.25 o 3 5 -17 1861.07 1682.21 226.82 o 5 5 -17 738.18 821.84 203.51 o 7 5 -17 1795.51 1882.68 133.82 o 9 5 -17 5607.53 6095.37 170.83 o 11 5 -17 2710.19 2849.56 175.19 o 13 5 -17 249.45 318.02 152.96 o 15 5 -17 2327.37 2009.67 455.58 o 0 6 -17 330.22 342.44 163.73 o 2 6 -17 2535.13 2708.20 191.70 o 4 6 -17 3560.70 3505.37 201.72 o 6 6 -17 339.21 391.60 190.41 o 8 6 -17 3051.41 3296.04 162.95 o 10 6 -17 4503.54 4941.37 153.64 o 12 6 -17 1150.62 1165.66 176.07 o 14 6 -17 1032.46 801.84 229.60 o -9 7 -17 718.09 824.10 330.82 o -7 7 -17 499.09 488.60 318.27 o -5 7 -17 480.24 461.77 294.14 o -1 7 -17 964.38 1029.38 284.79 o 1 7 -17 923.90 1075.27 194.50 o 3 7 -17 1991.00 2154.44 198.33 o 5 7 -17 342.01 341.87 191.94 o 7 7 -17 1239.73 1397.15 199.37 o 9 7 -17 1854.37 1818.25 173.34 o 11 7 -17 405.04 550.57 153.28 o 13 7 -17 95.90 152.07 144.52 o 15 7 -17 1276.23 1342.40 203.21 o -8 8 -17 245.58 112.98 339.68 o -6 8 -17 1343.37 1448.08 307.93 o -4 8 -17 395.43 395.56 298.82 o -2 8 -17 899.98 903.36 343.37 o 0 8 -17 1969.09 2312.64 225.52 o 2 8 -17 1671.88 1502.41 202.24 o 4 8 -17 341.61 399.57 200.47 o 6 8 -17 1753.56 2010.57 203.77 o 8 8 -17 680.35 861.49 207.81 o 10 8 -17 70.40 84.44 215.91 o 12 8 -17 873.50 532.83 344.06 o 14 8 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