#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:05:18 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181904 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/04/2240460.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_2240460 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 14.8313 _cell_length_b 14.8313 _cell_length_c 9.3966 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file wm5127Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in I 4/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 326.87 _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' '-y, x, z' 'y, -x, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 2 0 27330.77 28773.96 426.13 o -1 3 0 197.44 273.35 9.98 o 1 3 0 457.72 577.51 16.40 o 3 3 0 18464.68 20075.41 440.95 o -2 4 0 87415.88 91084.34 2329.31 o 0 4 0 1376.17 1491.69 22.85 o 2 4 0 10288.06 10105.63 110.27 o 4 4 0 79.74 110.03 14.57 o -3 5 0 61335.78 64178.21 950.44 o -1 5 0 21738.10 21127.67 275.38 o 1 5 0 883.78 841.34 18.95 o 3 5 0 5363.07 5447.61 70.49 o 5 5 0 3962.11 4618.64 128.79 o -4 6 0 14831.51 17111.19 394.71 o -2 6 0 7209.91 6833.35 96.85 o 0 6 0 5404.23 5697.26 66.18 o 2 6 0 17552.52 18528.16 199.39 o 4 6 0 28673.35 30206.62 455.97 o 6 6 0 581.79 491.67 38.34 o -5 7 0 20854.55 20614.50 388.31 o -3 7 0 718.06 921.68 53.03 o -1 7 0 16.83 29.84 17.03 o 1 7 0 3027.24 3055.61 43.14 o 3 7 0 51386.24 53782.94 693.15 o 5 7 0 5914.92 6239.74 111.87 o 7 7 0 177.18 152.07 37.60 o -6 8 0 1788.03 1661.41 56.45 o -4 8 0 2373.38 2549.39 75.99 o -2 8 0 3453.46 3690.80 73.16 o 0 8 0 21802.22 21688.82 255.97 o 2 8 0 4020.04 3935.19 60.27 o 4 8 0 3729.18 3542.88 76.69 o 6 8 0 2.39 -18.45 29.93 o 8 8 0 16417.40 16633.08 269.31 o -7 9 0 634.24 624.45 44.71 o -5 9 0 19403.66 19722.02 378.20 o -3 9 0 15377.95 14674.18 364.03 o -1 9 0 5297.39 5219.41 96.35 o 1 9 0 4368.11 4210.43 63.31 o 3 9 0 524.71 609.36 29.79 o 5 9 0 1959.68 1824.75 61.12 o 7 9 0 5082.35 5124.42 108.45 o 9 9 0 9786.86 9325.46 169.73 o -8 10 0 310.50 292.76 78.51 o -6 10 0 1083.22 996.80 57.80 o -4 10 0 21096.30 19897.34 383.70 o -2 10 0 1973.59 1839.02 57.08 o 0 10 0 624.65 549.56 35.54 o 2 10 0 5119.06 5287.09 88.00 o 4 10 0 4973.92 4647.94 81.25 o 6 10 0 4582.49 4382.69 99.44 o 8 10 0 3266.13 3176.53 117.40 o 10 10 0 123.43 172.95 73.91 o -9 11 0 99.35 179.71 76.28 o -7 11 0 6647.80 6701.39 142.47 o -5 11 0 302.48 245.67 49.78 o -3 11 0 6484.85 6382.57 150.12 o -1 11 0 77.18 52.96 32.80 o 1 11 0 17188.78 16631.64 354.48 o 3 11 0 5566.82 5737.35 135.72 o 5 11 0 12782.72 11904.02 197.67 o 7 11 0 384.49 335.96 47.00 o 9 11 0 109.18 117.99 72.11 o 11 11 0 72.08 -48.30 117.70 o -10 12 0 7805.92 7593.68 209.04 o -8 12 0 7661.09 7208.97 195.36 o -6 12 0 3616.38 3350.65 111.99 o -4 12 0 690.57 613.10 62.48 o -2 12 0 2192.61 2209.74 88.77 o 0 12 0 2238.33 2095.30 70.78 o 2 12 0 12283.68 11886.35 198.05 o 4 12 0 8.31 -36.91 36.91 o 6 12 0 661.89 788.62 187.54 o 8 12 0 165.48 180.96 73.58 o 10 12 0 5458.47 5427.07 172.75 o 12 12 0 4.89 -54.35 92.16 o -11 13 0 5321.80 6066.69 211.12 o -9 13 0 1667.40 1720.09 114.65 o -7 13 0 1544.71 1460.16 103.53 o -5 13 0 661.53 739.59 111.40 o -3 13 0 1278.67 1548.77 100.09 o -1 13 0 3460.31 3549.67 137.82 o 1 13 0 1310.72 1530.47 149.28 o 3 13 0 649.10 716.51 48.26 o 5 13 0 5702.81 5601.32 151.00 o 7 13 0 11202.91 11009.07 249.57 o 9 13 0 2403.32 2235.41 165.66 o 11 13 0 305.04 221.02 95.39 o 13 13 0 124.92 39.73 105.78 o -12 14 0 372.09 527.18 115.39 o -10 14 0 4344.03 3936.48 171.07 o -8 14 0 178.88 93.31 91.24 o -6 14 0 4549.92 4462.61 216.30 o -4 14 0 905.65 1163.75 124.31 o -2 14 0 2183.19 2346.39 145.55 o 0 14 0 105.08 67.84 59.50 o 2 14 0 46.73 73.16 57.20 o 4 14 0 26.05 51.43 96.57 o 6 14 0 8882.68 8651.73 302.52 o 8 14 0 1007.87 1099.30 143.41 o 10 14 0 171.35 123.03 133.49 o 12 14 0 1370.64 1365.85 179.91 o -11 15 0 1728.80 1631.46 178.41 o -9 15 0 76.76 -12.09 116.95 o -7 15 0 27.90 -82.44 91.90 o -5 15 0 12805.53 12127.29 398.02 o -3 15 0 289.88 174.89 108.73 o -1 15 0 762.41 823.03 112.79 o 1 15 0 678.24 570.18 70.17 o 3 15 0 6407.99 6607.64 248.63 o 5 15 0 58.59 9.71 107.45 o 7 15 0 543.72 480.61 128.80 o 9 15 0 194.97 226.01 137.01 o 11 15 0 6419.22 6568.48 303.16 o -10 16 0 717.43 667.52 121.14 o -8 16 0 3417.04 3676.64 172.98 o -6 16 0 2968.56 2762.23 194.31 o -4 16 0 443.37 563.31 131.14 o -2 16 0 1146.86 1210.59 136.80 o 0 16 0 5744.66 5854.35 162.93 o 2 16 0 827.74 902.10 118.02 o 4 16 0 937.33 788.89 126.34 o 6 16 0 138.06 44.71 122.18 o 8 16 0 2206.00 2552.55 193.25 o 10 16 0 227.91 92.73 152.59 o -9 17 0 3361.09 3580.23 173.53 o -7 17 0 19.85 41.62 108.00 o -5 17 0 459.98 419.15 140.53 o -3 17 0 682.09 662.44 137.87 o 1 17 0 871.62 942.12 126.13 o 3 17 0 17.74 17.07 113.75 o 5 17 0 2364.33 2780.05 186.31 o 7 17 0 3151.62 3323.40 222.91 o 9 17 0 2854.26 3007.01 219.71 o -6 18 0 1213.17 1375.43 131.49 o -4 18 0 2757.99 3020.89 202.10 o 2 18 0 68.38 148.54 123.35 o 4 18 0 2432.49 2279.16 177.77 o 6 18 0 288.69 180.87 144.48 o 3 19 0 129.66 88.89 135.52 o -1 2 1 5303.96 5676.62 55.19 o 1 2 1 50.22 70.60 6.25 o -2 3 1 2568.87 2520.42 31.27 o 0 3 1 1877.15 1838.47 21.88 o 2 3 1 37027.41 39504.55 359.45 o -3 4 1 5534.50 5799.51 63.58 o -1 4 1 28573.52 30484.03 298.02 o 1 4 1 39615.88 41739.64 355.47 o 3 4 1 11565.48 11890.50 106.46 o -4 5 1 1930.21 2226.56 39.43 o -2 5 1 42372.07 44193.09 430.65 o 0 5 1 20.78 21.78 11.45 o 2 5 1 3926.08 3883.73 38.17 o 4 5 1 2210.24 2387.00 33.64 o -5 6 1 19896.18 19446.36 262.24 o -3 6 1 3711.06 4112.83 75.27 o -1 6 1 1684.01 1768.09 23.91 o 1 6 1 1126.68 1205.11 18.57 o 3 6 1 4740.14 4488.99 47.16 o 5 6 1 483.75 423.77 23.20 o -6 7 1 18689.75 18895.53 229.06 o -4 7 1 27421.01 27538.05 365.14 o -2 7 1 3338.14 3941.09 56.85 o 0 7 1 26509.08 28387.63 234.33 o 2 7 1 8675.20 8882.69 79.15 o 4 7 1 14990.23 14817.46 152.37 o 6 7 1 558.80 481.74 23.43 o -7 8 1 253.20 278.37 31.26 o -5 8 1 12264.75 12504.49 243.50 o -3 8 1 324.72 294.05 58.29 o -1 8 1 19400.08 19911.95 199.04 o 1 8 1 7245.33 7109.51 69.60 o 3 8 1 10422.93 10507.61 104.40 o 5 8 1 571.82 632.47 23.18 o 7 8 1 5611.55 5817.25 100.33 o -8 9 1 9652.08 9134.87 116.77 o -6 9 1 597.20 587.23 40.21 o -4 9 1 6134.19 6017.61 146.09 o -2 9 1 79.12 32.95 19.22 o 0 9 1 26725.28 27259.36 271.35 o 2 9 1 75.51 91.83 15.41 o 4 9 1 14981.03 15111.10 157.90 o 6 9 1 244.97 238.86 23.56 o 8 9 1 10864.49 10460.06 129.88 o -9 10 1 706.59 656.24 41.75 o -7 10 1 904.30 1031.35 39.28 o -5 10 1 33.12 38.70 26.28 o -3 10 1 10338.49 10210.42 132.07 o -1 10 1 577.89 537.52 24.15 o 1 10 1 3110.45 3171.75 48.85 o 3 10 1 1319.98 1382.52 32.68 o 5 10 1 22373.11 22105.03 244.49 o 7 10 1 766.92 810.28 38.96 o 9 10 1 396.58 299.68 51.01 o -10 11 1 1.59 -55.05 55.05 o -8 11 1 2419.94 2614.48 68.32 o -6 11 1 20749.35 19835.81 247.31 o -4 11 1 8040.96 7819.51 124.28 o -2 11 1 81.97 60.51 25.01 o 0 11 1 1848.89 1830.89 39.15 o 2 11 1 6811.86 6661.67 99.27 o 4 11 1 7531.91 7646.91 99.12 o 6 11 1 162.48 203.55 28.26 o 8 11 1 3033.24 3106.53 86.77 o 10 11 1 5217.63 5138.56 116.21 o -11 12 1 550.02 515.98 69.48 o -9 12 1 73.67 96.10 58.45 o -7 12 1 10590.79 10396.48 198.42 o -5 12 1 29.79 19.36 39.04 o -3 12 1 96.92 133.23 32.94 o -1 12 1 578.76 612.07 33.38 o 1 12 1 20069.69 19457.34 238.00 o 3 12 1 956.18 879.02 55.72 o 5 12 1 666.94 694.80 38.87 o 7 12 1 2226.58 2190.60 71.18 o 9 12 1 11437.51 11382.31 185.93 o 11 12 1 2877.92 2834.06 95.37 o -12 13 1 51.72 45.06 71.71 o -10 13 1 5584.25 5371.09 189.84 o -8 13 1 545.03 532.86 64.67 o -6 13 1 313.22 270.91 64.56 o -4 13 1 0.16 -11.33 64.59 o -2 13 1 19214.82 18696.62 232.19 o 0 13 1 778.94 745.41 43.13 o 2 13 1 875.81 897.18 40.09 o 4 13 1 803.32 720.99 46.46 o 6 13 1 4398.26 4314.04 96.58 o 8 13 1 92.31 77.02 53.99 o 10 13 1 3381.27 3134.58 101.79 o 12 13 1 295.23 188.34 73.47 o -13 14 1 2563.55 2731.12 127.03 o -11 14 1 1721.32 1796.88 92.17 o -9 14 1 1044.44 1059.26 78.63 o -7 14 1 63.22 83.93 70.13 o -5 14 1 2416.12 2534.38 97.17 o -3 14 1 4744.06 4622.72 258.45 o -1 14 1 12012.20 11524.02 201.81 o 1 14 1 8.87 19.75 41.03 o 3 14 1 8157.94 7968.79 153.31 o 5 14 1 100.67 55.70 70.80 o 7 14 1 4273.90 3984.45 118.90 o 9 14 1 46.99 35.17 71.34 o 11 14 1 1483.61 1471.56 98.98 o 13 14 1 271.56 391.48 118.16 o -10 15 1 331.53 228.73 77.70 o -8 15 1 3107.22 3004.77 103.73 o -6 15 1 4138.09 4058.98 129.84 o -4 15 1 311.60 292.34 83.67 o -2 15 1 2432.94 2608.11 92.10 o 0 15 1 301.15 259.05 53.85 o 2 15 1 5411.98 5345.47 154.44 o 4 15 1 5071.01 5187.65 156.25 o 6 15 1 471.63 540.21 86.68 o 8 15 1 2.40 22.43 90.31 o 10 15 1 785.53 712.82 110.53 o -9 16 1 5446.85 5128.56 138.85 o -7 16 1 15.96 -5.59 95.89 o -5 16 1 2099.97 2037.46 100.51 o -3 16 1 236.91 320.43 84.58 o -1 16 1 4276.54 4105.96 112.80 o 1 16 1 583.54 580.58 77.15 o 3 16 1 5272.54 5215.68 159.04 o 5 16 1 338.91 337.90 135.73 o 7 16 1 739.63 824.18 102.19 o 9 16 1 1110.71 1216.33 121.43 o -8 17 1 1927.81 2340.83 135.90 o -6 17 1 53.63 -35.00 82.59 o -4 17 1 1641.00 1517.51 113.21 o -2 17 1 231.66 314.15 125.38 o 0 17 1 4128.96 4118.58 194.63 o 2 17 1 18.91 -106.39 106.39 o 4 17 1 7.14 37.53 84.28 o 6 17 1 1.17 -62.50 91.36 o 8 17 1 4289.74 4523.09 178.25 o -5 18 1 1456.55 1757.85 108.58 o -3 18 1 4686.98 4763.74 253.54 o 1 18 1 27.35 -111.40 111.40 o 3 18 1 698.86 915.44 139.89 o 5 18 1 2953.54 3306.30 156.48 o 2 19 1 953.10 1127.26 149.60 o 1 1 2 16159.09 16854.72 167.36 o 0 2 2 1596.11 1512.38 21.20 o 2 2 2 33187.38 33698.49 328.89 o -1 3 2 1613.70 1438.99 36.72 o 1 3 2 35388.14 35177.78 343.29 o 3 3 2 8970.73 8982.00 94.62 o -2 4 2 22258.85 23307.42 250.33 o 0 4 2 371.24 358.67 13.82 o 2 4 2 25462.16 25676.33 253.78 o 4 4 2 480.48 650.41 18.37 o -3 5 2 12539.96 12900.27 144.66 o -1 5 2 14743.53 15012.74 165.86 o 1 5 2 1029.10 985.21 19.00 o 3 5 2 1069.02 1134.69 23.92 o 5 5 2 6250.45 6530.73 89.55 o -4 6 2 13670.80 14672.81 180.45 o -2 6 2 6677.24 5938.99 69.20 o 0 6 2 1116.09 1167.49 26.17 o 2 6 2 7189.21 6935.78 72.20 o 4 6 2 20954.76 21509.66 233.75 o 6 6 2 9921.95 9721.87 127.05 o -5 7 2 20341.54 20685.04 250.42 o -3 7 2 766.21 895.63 43.62 o -1 7 2 1803.88 1858.36 31.40 o 1 7 2 66.95 91.80 19.42 o 3 7 2 27258.73 27336.56 272.70 o 5 7 2 2214.66 2270.47 42.97 o 7 7 2 35.67 62.03 31.94 o -6 8 2 1149.12 1063.09 45.50 o -4 8 2 501.66 674.79 38.48 o -2 8 2 476.92 507.53 30.57 o 0 8 2 17396.11 17078.76 202.60 o 2 8 2 191.22 203.23 17.94 o 4 8 2 2329.82 2197.56 54.23 o 6 8 2 44.87 43.25 20.17 o 8 8 2 9496.40 9253.11 187.36 o -7 9 2 394.30 403.57 43.18 o -5 9 2 3946.62 4215.15 86.04 o -3 9 2 13954.72 14355.75 181.04 o -1 9 2 9927.13 9714.58 113.92 o 1 9 2 4690.58 4804.76 83.14 o 3 9 2 466.69 594.21 35.45 o 5 9 2 3217.00 3175.74 69.99 o 7 9 2 744.95 719.34 30.92 o 9 9 2 7788.10 7769.33 116.69 o -8 10 2 411.05 418.88 60.52 o -6 10 2 569.84 554.00 45.62 o -4 10 2 12786.88 12848.16 189.97 o -2 10 2 1965.71 1921.82 39.90 o 0 10 2 1670.25 1684.33 49.89 o 2 10 2 2447.26 2546.64 83.40 o 4 10 2 7443.17 7416.67 112.44 o 6 10 2 8392.23 7954.48 103.38 o 8 10 2 3040.69 2850.03 95.81 o 10 10 2 91.97 86.30 53.03 o -9 11 2 0.18 22.42 54.10 o -7 11 2 8664.52 8428.34 169.11 o -5 11 2 835.19 737.51 50.47 o -3 11 2 2716.50 2700.63 58.59 o -1 11 2 1259.74 1415.09 40.90 o 1 11 2 14182.02 14271.32 233.07 o 3 11 2 558.11 633.83 60.17 o 5 11 2 9585.81 9304.92 117.85 o 7 11 2 325.54 278.62 46.96 o 9 11 2 446.56 538.31 58.00 o 11 11 2 392.42 445.88 65.04 o -10 12 2 5077.31 5075.40 122.37 o -8 12 2 5568.17 5354.15 136.25 o -6 12 2 4299.76 4069.31 212.31 o -4 12 2 71.37 53.32 51.83 o -2 12 2 1793.23 1808.47 52.01 o 0 12 2 43.05 74.16 32.77 o 2 12 2 11182.35 10940.79 189.59 o 4 12 2 24.89 21.02 33.08 o 6 12 2 243.31 320.48 38.69 o 8 12 2 47.76 -32.41 56.73 o 10 12 2 5789.11 6017.82 128.45 o 12 12 2 115.03 -2.67 67.54 o -11 13 2 4234.07 4273.11 120.08 o -9 13 2 1291.84 1347.09 78.28 o -7 13 2 3291.08 3036.55 111.44 o -5 13 2 205.69 262.25 63.30 o -3 13 2 2821.08 2761.92 84.18 o -1 13 2 2709.32 2513.96 80.65 o 1 13 2 437.08 518.01 48.80 o 3 13 2 594.08 553.02 52.62 o 5 13 2 2847.27 2715.59 78.79 o 7 13 2 5903.62 5746.17 138.70 o 9 13 2 1770.42 1641.73 96.51 o 11 13 2 551.29 574.48 83.97 o 13 13 2 112.86 45.20 115.63 o -12 14 2 286.89 373.92 80.35 o -10 14 2 3034.86 2903.32 141.48 o -8 14 2 15.26 -25.70 72.60 o -6 14 2 2857.25 3068.00 143.42 o -4 14 2 1032.32 1059.87 53.33 o -2 14 2 3311.46 3348.33 94.97 o 0 14 2 106.75 74.96 94.15 o 2 14 2 205.85 214.97 76.40 o 4 14 2 989.97 1089.25 96.23 o 6 14 2 9218.41 8878.81 178.45 o 8 14 2 481.75 426.85 74.95 o 10 14 2 76.78 152.85 94.66 o 12 14 2 1091.82 1070.13 124.87 o -11 15 2 536.08 492.31 84.28 o -9 15 2 93.18 96.67 73.68 o -7 15 2 27.99 57.87 75.73 o -5 15 2 9505.77 9618.03 198.84 o -3 15 2 550.21 550.71 51.98 o -1 15 2 469.41 610.40 57.99 o 1 15 2 6.11 -34.27 61.52 o 3 15 2 5033.62 5134.44 210.43 o 5 15 2 1.42 35.11 107.13 o 7 15 2 480.18 355.70 91.04 o 9 15 2 13.97 26.47 94.79 o 11 15 2 4832.26 5102.81 262.18 o -10 16 2 1029.99 1357.93 147.06 o -8 16 2 2710.11 2681.54 119.74 o -6 16 2 1680.73 1609.68 98.58 o -4 16 2 132.01 89.89 72.88 o -2 16 2 343.21 463.50 59.81 o 0 16 2 4361.58 4448.75 144.09 o 2 16 2 1095.16 1391.78 122.93 o 4 16 2 491.62 393.75 114.18 o 6 16 2 8.41 118.23 119.09 o 8 16 2 2818.15 2781.92 139.30 o 10 16 2 160.27 244.99 110.45 o -7 17 2 77.18 -22.33 87.01 o -5 17 2 363.32 455.25 86.17 o -3 17 2 995.40 1296.91 117.78 o -1 17 2 4210.50 4126.57 143.91 o 1 17 2 1102.26 1157.77 125.27 o 3 17 2 207.36 223.98 114.28 o 5 17 2 953.95 1144.86 144.91 o 7 17 2 2522.75 2592.14 188.98 o -6 18 2 584.54 592.66 96.03 o -4 18 2 2380.00 2504.23 219.87 o -2 18 2 102.44 51.59 71.69 o 0 18 2 1242.12 1230.55 130.29 o 2 18 2 481.29 396.84 121.22 o 4 18 2 1930.23 1702.94 162.73 o 6 18 2 98.63 -21.66 136.91 o 0 1 3 140.91 164.97 17.20 o -1 2 3 11156.21 11447.74 110.84 o 1 2 3 4525.97 4173.96 47.04 o -2 3 3 87.97 117.85 20.46 o 0 3 3 1832.01 1592.53 26.42 o 2 3 3 40420.30 40410.66 396.28 o -3 4 3 2688.96 2456.83 50.85 o -1 4 3 3638.72 3439.46 67.63 o 1 4 3 23556.34 23190.13 231.66 o 3 4 3 1230.33 1099.41 27.57 o -4 5 3 36.86 39.63 31.19 o -2 5 3 23659.53 23764.39 355.22 o 0 5 3 3573.94 3752.41 53.74 o 2 5 3 5235.52 5456.57 69.22 o 4 5 3 474.59 436.14 29.08 o -5 6 3 18502.78 17704.97 243.82 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