#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:38:30 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181911 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/10/2241008.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_2241008 _cell_angle_alpha 90.000 _cell_angle_beta 99.666 _cell_angle_gamma 90.000 _cell_length_a 10.9758 _cell_length_b 20.7702 _cell_length_c 12.7906 _exptl_crystal_F_000 2352.00 _reflns_d_resolution_high 0.7502 _cod_data_source_file br2252Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KCOMO6 IN P21/N, NAK [H7COMO6O24].8H2O' _shelx_refln_list_code 4 _shelx_f_calc_maximum 831.99 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 18880.62 17817.18 395.00 o 4 0 0 5834.70 5548.36 248.60 o 6 0 0 79482.13 79835.84 1230.95 o 8 0 0 23.17 5.92 168.59 o 10 0 0 14242.95 13476.05 469.95 o 12 0 0 6782.84 6856.84 794.15 o 1 1 0 1613.53 1231.47 43.14 o 2 1 0 49769.35 52138.12 591.32 o 3 1 0 42928.18 44578.08 544.30 o 4 1 0 9402.62 9411.82 200.51 o 5 1 0 981.35 818.19 101.17 o 6 1 0 1134.70 1341.84 131.36 o 7 1 0 36858.34 35901.88 491.21 o 8 1 0 2748.09 2887.89 178.09 o 9 1 0 10501.84 10151.77 274.95 o 10 1 0 20386.58 19798.94 400.16 o 11 1 0 69.09 -167.56 167.56 o 12 1 0 1121.56 1082.59 258.25 o 13 1 0 13096.22 12338.83 707.56 o 14 1 0 1374.80 1788.19 735.93 o 0 2 0 144516.58 146019.72 2577.26 o 1 2 0 795.06 1228.56 148.70 o 2 2 0 5246.44 5675.31 131.46 o 3 2 0 452.19 597.80 92.43 o 4 2 0 4106.55 4615.17 147.17 o 5 2 0 3466.25 3941.78 151.60 o 6 2 0 17950.68 18654.20 345.34 o 7 2 0 70244.43 68654.65 899.67 o 8 2 0 80.82 173.45 127.80 o 9 2 0 2254.17 2770.97 209.94 o 10 2 0 20023.87 20092.17 435.61 o 11 2 0 11778.92 10990.79 401.33 o 12 2 0 3154.27 3136.49 320.87 o 13 2 0 12997.00 12454.77 490.85 o 14 2 0 14.35 -516.43 613.26 o 1 3 0 5.52 33.50 51.71 o 2 3 0 548.22 541.17 89.98 o 3 3 0 2876.78 3305.84 136.81 o 4 3 0 10600.40 9694.41 230.30 o 5 3 0 1436.89 1550.65 133.97 o 6 3 0 99.91 42.53 119.07 o 7 3 0 15044.46 15144.62 367.64 o 8 3 0 17031.46 17669.10 470.84 o 9 3 0 4409.28 5582.96 300.07 o 10 3 0 21827.75 20929.32 508.79 o 11 3 0 2.98 -197.87 197.87 o 12 3 0 32.17 -109.97 211.11 o 13 3 0 6154.75 6727.76 427.24 o 14 3 0 8970.08 9936.93 1078.28 o 0 4 0 21973.46 22025.72 631.42 o 1 4 0 786.07 1124.97 91.58 o 2 4 0 38.20 19.35 94.41 o 3 4 0 365.46 513.86 104.05 o 4 4 0 52871.92 53833.00 745.61 o 5 4 0 1956.40 2428.75 186.01 o 6 4 0 5237.40 5648.88 264.52 o 7 4 0 15465.12 14658.42 438.24 o 8 4 0 988.65 1002.20 217.02 o 9 4 0 264.64 259.70 172.59 o 10 4 0 17970.27 17338.55 461.92 o 11 4 0 4264.87 4876.20 322.18 o 12 4 0 2231.11 2175.47 291.09 o 13 4 0 2349.64 2354.87 326.26 o 14 4 0 697.00 1039.33 710.10 o 1 5 0 5796.89 5864.63 192.47 o 2 5 0 3788.59 4167.76 171.60 o 3 5 0 82677.52 85773.66 1385.80 o 4 5 0 48217.99 48606.07 836.90 o 5 5 0 111.60 37.55 175.26 o 6 5 0 393.33 334.09 177.83 o 7 5 0 37969.73 38664.90 802.19 o 8 5 0 2862.93 3375.99 353.67 o 9 5 0 44500.56 44666.33 957.70 o 10 5 0 16050.13 15514.79 437.83 o 11 5 0 1157.05 885.40 266.64 o 12 5 0 3.41 -134.76 239.46 o 13 5 0 13507.14 13033.67 503.05 o 14 5 0 2310.66 2907.40 907.02 o 0 6 0 372627.28 392374.28 9769.92 o 1 6 0 7677.92 7808.89 196.78 o 2 6 0 962.91 1165.36 124.56 o 3 6 0 18.29 -71.83 105.18 o 4 6 0 254.83 429.12 128.25 o 5 6 0 1398.85 1676.16 117.08 o 6 6 0 57602.59 57920.91 1042.20 o 7 6 0 45505.38 44394.86 890.62 o 8 6 0 36.95 -31.63 201.00 o 9 6 0 2521.29 2563.11 302.89 o 10 6 0 22228.72 21517.43 519.31 o 11 6 0 13196.64 13890.88 448.08 o 12 6 0 2479.55 2717.50 302.03 o 13 6 0 12258.83 11699.79 484.04 o 14 6 0 97.02 152.72 1003.81 o 1 7 0 381.72 362.11 96.57 o 2 7 0 39685.36 35648.11 632.09 o 3 7 0 2887.72 2882.20 255.06 o 4 7 0 10993.78 11093.97 320.16 o 5 7 0 443.15 679.54 156.39 o 6 7 0 1513.40 2069.95 248.58 o 7 7 0 2342.37 2703.06 276.56 o 8 7 0 5825.30 5825.76 335.22 o 9 7 0 8394.84 7795.89 463.88 o 10 7 0 14363.85 13924.90 529.27 o 11 7 0 201.02 -103.49 274.87 o 12 7 0 437.71 276.48 270.67 o 13 7 0 1306.96 1349.86 315.13 o 0 8 0 36226.65 31735.80 700.03 o 1 8 0 3881.27 3679.36 172.42 o 2 8 0 11907.17 11113.02 300.26 o 3 8 0 543.57 573.52 137.05 o 4 8 0 1705.28 2022.72 189.26 o 5 8 0 1825.61 2328.29 208.48 o 6 8 0 98616.74 100052.39 1648.19 o 7 8 0 347.83 554.83 212.13 o 8 8 0 4189.35 4939.36 343.33 o 9 8 0 84.73 -68.46 222.74 o 10 8 0 6732.08 7267.36 426.68 o 11 8 0 8566.20 8794.67 371.59 o 12 8 0 264.15 -18.42 254.37 o 13 8 0 5382.35 6773.33 433.22 o 1 9 0 62.87 -3.91 99.60 o 2 9 0 9326.99 8791.34 238.95 o 3 9 0 16291.58 16504.07 407.22 o 4 9 0 6224.00 5951.12 270.06 o 5 9 0 160.21 219.83 143.79 o 6 9 0 5820.78 6335.37 323.32 o 7 9 0 3479.06 4292.06 322.01 o 8 9 0 45423.30 43108.84 1000.57 o 9 9 0 3255.36 4019.30 616.94 o 10 9 0 12256.57 12061.77 514.12 o 11 9 0 2630.74 3047.41 291.93 o 12 9 0 577.80 657.82 252.20 o 13 9 0 20837.13 19511.99 1039.84 o 0 10 0 29360.57 32581.32 747.60 o 1 10 0 9633.02 9889.21 261.03 o 2 10 0 371.94 389.09 124.08 o 3 10 0 94.40 164.25 143.32 o 4 10 0 30770.61 30069.76 913.23 o 5 10 0 2073.01 2722.43 242.43 o 6 10 0 3553.71 3906.35 362.25 o 7 10 0 2360.16 2679.07 284.15 o 8 10 0 4325.12 4432.31 322.90 o 9 10 0 49.02 95.33 232.39 o 10 10 0 11008.62 11364.40 814.14 o 11 10 0 18154.68 18410.58 462.57 o 12 10 0 652.51 255.36 449.24 o 1 11 0 1158.90 1488.25 149.46 o 2 11 0 706.49 559.37 137.99 o 3 11 0 27237.85 27019.21 580.39 o 4 11 0 146600.47 138877.78 3880.26 o 5 11 0 984.43 1236.63 250.21 o 6 11 0 20.39 134.36 197.46 o 7 11 0 5357.29 6059.67 363.63 o 8 11 0 10337.78 10399.54 447.63 o 9 11 0 4895.19 5403.40 405.53 o 10 11 0 15280.95 14405.63 567.10 o 11 11 0 428.69 343.98 312.78 o 12 11 0 45.89 -608.62 1039.31 o 0 12 0 8975.21 10040.52 396.28 o 1 12 0 9120.35 9564.56 278.15 o 2 12 0 9.59 -128.42 135.46 o 3 12 0 7649.05 7299.77 274.53 o 4 12 0 32597.86 32441.37 697.47 o 5 12 0 13802.13 12971.01 430.75 o 6 12 0 740.83 785.01 226.03 o 7 12 0 29661.91 29751.87 732.47 o 8 12 0 209.90 68.68 227.52 o 9 12 0 1404.37 1320.42 281.33 o 10 12 0 6523.62 6963.65 611.15 o 11 12 0 959.01 566.69 429.11 o 12 12 0 627.76 367.12 501.53 o 1 13 0 1981.85 2422.32 191.00 o 2 13 0 2956.33 3673.50 231.08 o 3 13 0 30509.85 30575.04 586.00 o 4 13 0 5893.01 5721.93 307.83 o 5 13 0 41.58 -181.95 181.95 o 6 13 0 603.02 890.60 235.66 o 7 13 0 31740.25 30741.97 1029.22 o 8 13 0 3525.88 3326.74 507.39 o 9 13 0 36189.22 32320.60 1609.07 o 10 13 0 3489.51 4073.50 590.53 o 11 13 0 205.77 6.72 481.66 o 12 13 0 1229.44 1484.55 668.15 o 0 14 0 182011.47 186070.53 3423.10 o 1 14 0 29295.58 29592.89 554.94 o 2 14 0 1946.64 2313.44 208.64 o 3 14 0 2.46 -148.15 148.15 o 4 14 0 2574.31 3168.54 242.43 o 5 14 0 11028.56 11112.01 423.61 o 6 14 0 43569.55 42671.98 1236.31 o 7 14 0 33287.26 31698.25 1067.82 o 8 14 0 173.32 -380.80 380.80 o 9 14 0 2208.81 2857.21 547.49 o 10 14 0 5495.49 6589.61 729.56 o 11 14 0 481.43 -234.15 451.25 o 12 14 0 2844.47 2214.33 1026.47 o 1 15 0 13128.11 12789.91 360.39 o 2 15 0 13305.47 13945.56 392.36 o 3 15 0 2802.76 2979.60 241.12 o 4 15 0 4303.12 4756.83 382.76 o 5 15 0 2230.15 2306.01 336.65 o 6 15 0 2374.82 2485.46 642.36 o 7 15 0 69.40 -364.13 364.13 o 8 15 0 5798.34 7329.98 666.65 o 9 15 0 1551.53 1763.25 965.11 o 10 15 0 4299.16 4473.09 648.04 o 11 15 0 1012.30 565.27 1345.97 o 0 16 0 124161.53 122774.82 2392.43 o 1 16 0 24156.68 24875.21 522.12 o 2 16 0 3080.43 3459.62 333.19 o 3 16 0 450.22 455.67 280.85 o 4 16 0 541.73 198.97 259.75 o 5 16 0 966.96 1161.09 319.56 o 6 16 0 24803.86 22821.98 906.00 o 7 16 0 6981.02 8139.95 685.18 o 8 16 0 2267.57 2221.61 499.00 o 9 16 0 1030.01 382.13 499.87 o 10 16 0 3187.43 3625.56 656.84 o 11 16 0 19485.80 19361.62 1265.86 o 1 17 0 234.72 436.23 254.01 o 2 17 0 1529.61 1701.93 310.97 o 3 17 0 55.15 -79.18 366.29 o 4 17 0 42256.90 41726.33 1008.41 o 5 17 0 723.93 338.42 300.75 o 6 17 0 350.20 -26.79 322.80 o 7 17 0 6660.86 6210.78 649.79 o 8 17 0 15245.17 15667.60 863.39 o 9 17 0 796.37 416.00 781.11 o 10 17 0 9867.26 11937.64 868.58 o 11 17 0 1006.70 542.26 1058.70 o 0 18 0 6597.41 7141.20 748.99 o 1 18 0 118.94 32.28 330.72 o 2 18 0 44.58 -33.82 299.34 o 3 18 0 2498.98 3045.22 365.95 o 4 18 0 16524.21 15757.97 614.03 o 5 18 0 5424.87 6644.23 499.18 o 6 18 0 75.72 -293.96 293.96 o 7 18 0 24.77 -296.29 296.29 o 8 18 0 110.34 -316.31 441.65 o 9 18 0 718.39 450.71 1100.65 o 10 18 0 5479.16 7602.58 1110.47 o 1 19 0 1.38 -307.09 307.09 o 2 19 0 11420.25 10927.98 627.75 o 3 19 0 18492.56 17860.99 926.88 o 4 19 0 9186.81 9679.25 871.71 o 5 19 0 45.91 -291.93 291.93 o 6 19 0 27.86 -209.64 316.34 o 7 19 0 4564.67 5515.21 513.00 o 8 19 0 742.92 715.37 381.61 o 9 19 0 21275.78 21660.80 1705.13 o 10 19 0 2547.52 3255.14 690.76 o 0 20 0 4744.83 5804.20 807.04 o 1 20 0 5839.38 6309.90 561.05 o 2 20 0 45.66 538.13 1255.56 o 3 20 0 271.17 243.52 378.12 o 4 20 0 261.58 176.60 354.65 o 5 20 0 934.47 1427.91 410.60 o 6 20 0 3.23 182.68 651.99 o 7 20 0 30747.94 28480.54 1059.59 o 8 20 0 1120.44 600.53 774.44 o 9 20 0 4892.18 6141.38 583.76 o 1 21 0 5810.32 6536.31 629.50 o 2 21 0 1058.02 1036.27 429.90 o 3 21 0 3008.22 4160.20 534.63 o 4 21 0 13290.52 11837.48 705.40 o 5 21 0 6083.07 7365.89 627.73 o 6 21 0 2.05 270.64 358.07 o 7 21 0 9647.99 8818.50 668.59 o 8 21 0 3917.65 3833.69 589.58 o 0 22 0 79432.32 79898.53 2820.94 o 1 22 0 38376.30 37874.16 1235.92 o 2 22 0 216.10 -107.42 412.93 o 3 22 0 848.75 700.52 423.34 o 4 22 0 4454.45 4989.03 595.43 o 5 22 0 15310.50 14685.05 1181.81 o 6 22 0 16056.35 15043.56 810.55 o 7 22 0 3582.87 3537.51 569.75 o 8 22 0 1.65 277.58 697.18 o 1 23 0 6389.11 7330.77 1362.31 o 2 23 0 3746.20 3404.44 547.75 o 3 23 0 4403.91 5182.29 618.46 o 4 23 0 292.74 90.87 390.26 o 5 23 0 24.55 -282.24 439.32 o 6 23 0 3650.03 3848.40 603.82 o 7 23 0 1103.18 1526.74 531.07 o 0 24 0 352.86 -606.81 606.81 o 1 24 0 3081.08 2767.99 595.40 o 2 24 0 248.56 -471.24 471.24 o 3 24 0 479.04 -116.68 458.73 o 4 24 0 2129.32 1868.28 513.77 o 5 24 0 53.14 72.00 504.25 o 6 24 0 7177.99 7837.43 778.00 o 1 25 0 112.03 115.82 463.18 o 2 25 0 1506.65 1660.65 565.98 o 3 25 0 696.64 -164.91 926.36 o 4 25 0 20217.57 18392.75 951.21 o 5 25 0 2244.43 2261.17 604.21 o 0 26 0 5319.13 5035.83 1026.53 o 1 26 0 396.80 288.44 732.69 o 2 26 0 7.55 -732.68 732.68 o 3 26 0 1541.15 1100.68 588.86 o 4 26 0 1434.08 2562.85 955.42 o 1 27 0 1158.17 1722.43 629.44 o -13 0 1 894.00 -309.86 613.27 o -11 0 1 4718.19 5399.63 518.14 o -9 0 1 40.34 -74.81 195.00 o -7 0 1 105659.33 101015.49 1545.33 o -5 0 1 11628.60 10984.24 295.36 o -3 0 1 396.42 453.30 90.76 o -1 0 1 359174.81 366109.19 9257.84 o 3 0 1 3260.23 3337.98 177.37 o 5 0 1 186.27 449.95 187.21 o 7 0 1 78993.40 76533.29 1629.37 o 9 0 1 1851.02 2249.90 247.33 o 11 0 1 12516.12 12379.17 553.23 o 13 0 1 1555.41 1496.62 735.94 o -14 1 1 5153.39 4762.52 669.92 o -13 1 1 1140.18 1024.64 371.29 o -12 1 1 175.86 -271.78 271.78 o -11 1 1 642.22 582.04 228.09 o -10 1 1 33416.94 32274.49 598.48 o -9 1 1 1280.37 1497.02 190.02 o -8 1 1 19306.76 18218.57 345.05 o -7 1 1 27747.05 27195.41 497.17 o -6 1 1 115.01 79.75 85.64 o -5 1 1 3836.44 3803.35 132.83 o -4 1 1 45480.27 45959.79 574.39 o -3 1 1 5482.58 5340.94 127.37 o -2 1 1 5564.82 4262.00 133.32 o -1 1 1 26778.99 26463.37 346.58 o 0 1 1 1075.64 966.04 32.49 o 1 1 1 2565.24 2757.85 161.47 o 2 1 1 1791.47 2293.62 79.10 o 3 1 1 3285.27 3567.29 131.94 o 4 1 1 1414.59 1283.04 133.25 o 5 1 1 14.43 59.84 97.41 o 6 1 1 17830.14 17137.98 384.78 o 7 1 1 90103.21 91150.09 1136.03 o 8 1 1 7026.12 6453.22 243.56 o 9 1 1 1088.34 1373.50 165.96 o 10 1 1 12164.41 12021.04 336.29 o 11 1 1 120.76 -75.04 165.79 o 12 1 1 5074.52 5756.22 360.86 o 13 1 1 6028.54 6587.62 643.20 o -14 2 1 1244.30 908.41 544.94 o -13 2 1 8372.42 9011.15 566.15 o -12 2 1 6636.39 7581.57 499.38 o -11 2 1 1301.27 1433.20 259.41 o -10 2 1 18027.84 17163.72 459.79 o -9 2 1 0.41 -142.31 142.31 o -8 2 1 9716.90 8808.29 271.00 o -7 2 1 53464.97 51958.40 720.17 o -6 2 1 62113.88 60660.42 781.69 o -5 2 1 2257.58 2471.43 112.53 o -4 2 1 6727.45 6555.88 197.67 o -3 2 1 3111.09 3299.66 116.52 o -2 2 1 255.65 399.68 60.48 o -1 2 1 18369.39 18151.16 247.95 o 0 2 1 23340.25 22664.35 362.01 o 2 2 1 72.97 191.67 85.98 o 3 2 1 29981.56 28912.29 532.16 o 4 2 1 1744.86 1830.08 147.46 o 5 2 1 26093.75 27234.45 412.56 o 6 2 1 85035.55 83320.43 1126.99 o 7 2 1 8981.03 8642.13 277.85 o 8 2 1 0.25 -146.41 146.41 o 9 2 1 811.65 788.18 157.69 o 10 2 1 56322.75 53510.96 789.00 o 11 2 1 5801.95 6322.66 311.60 o 12 2 1 29874.43 27797.67 664.57 o 13 2 1 5396.66 6492.44 482.39 o -14 3 1 2730.84 1704.32 735.96 o -13 3 1 10548.13 10448.58 574.11 o -12 3 1 120.40 -234.41 234.41 o -11 3 1 227.73 -201.96 201.96 o -10 3 1 17415.19 16232.19 444.75 o -9 3 1 12210.03 10768.02 353.64 o -8 3 1 3176.97 3876.36 244.21 o -7 3 1 9097.17 9233.46 285.58 o -6 3 1 31.63 -50.73 96.95 o -5 3 1 6714.32 6947.90 194.97 o -4 3 1 252.11 159.10 80.00 o -3 3 1 324911.00 327818.56 4140.82 o -2 3 1 1145.14 1558.64 112.69 o -1 3 1 4294.54 4106.14 112.98 o 0 3 1 252.05 670.67 65.26 o 2 3 1 1730.25 1908.18 103.23 o 3 3 1 568698.19 577166.50 6566.26 o 4 3 1 5170.90 5516.78 181.68 o 5 3 1 2213.01 2792.13 160.96 o 6 3 1 918.95 1230.42 149.92 o 7 3 1 627.54 548.99 153.47 o 8 3 1 1997.10 2135.18 228.30 o 9 3 1 23156.19 22601.89 517.36 o 10 3 1 6966.00 6711.80 279.59 o 11 3 1 560.05 568.35 197.54 o 12 3 1 2840.40 3010.63 308.53 o 13 3 1 28121.88 26837.95 690.60 o -14 4 1 477.67 161.39 690.73 o -13 4 1 25860.02 25699.87 1115.31 o -12 4 1 2045.33 2011.75 293.49 o -11 4 1 114.97 -209.60 209.60 o -10 4 1 793.32 787.14 202.91 o -9 4 1 241.22 116.11 172.62 o -8 4 1 90.90 -112.16 216.17 o -7 4 1 18571.45 17965.75 368.35 o -6 4 1 4406.08 4295.07 224.60 o -5 4 1 28786.80 30043.09 483.40 o -4 4 1 23122.53 25970.18 420.08 o -3 4 1 12024.59 12688.24 387.70 o -2 4 1 1790.38 1917.05 234.49 o -1 4 1 89922.34 91621.89 1349.45 o 0 4 1 896.19 928.31 106.23 o 1 4 1 54240.22 56374.41 852.79 o 2 4 1 113.00 219.78 84.05 o 3 4 1 42701.21 42932.81 593.17 o 4 4 1 14324.85 14867.93 297.75 o 5 4 1 16556.25 16006.46 334.49 o 6 4 1 8976.27 9324.58 277.78 o 7 4 1 612.69 867.49 163.05 o 8 4 1 4.65 -159.55 159.55 o 9 4 1 7832.31 8206.90 325.78 o 10 4 1 1764.44 1615.76 175.76 o 11 4 1 13655.74 12608.57 425.85 o 12 4 1 305.29 -225.42 225.42 o 13 4 1 5883.91 7100.96 439.68 o -14 5 1 16001.71 13671.26 1097.83 o -13 5 1 7819.31 7666.58 638.57 o -12 5 1 93.41 -232.40 232.40 o -11 5 1 0.09 -55.93 209.49 o -10 5 1 27760.01 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