#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:41:49 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181913 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/12/2241212.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_2241212 _cell_angle_alpha 90.000 _cell_angle_beta 95.205 _cell_angle_gamma 90.000 _cell_length_a 14.5604 _cell_length_b 5.2459 _cell_length_c 17.6094 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.8571 _cod_data_source_file cv5497Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2014_aug_suchetan_v3_0m_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 185.06 _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+1/2, -z+1/2' '-x, -y, -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 4458.02 2356.54 95.34 o 3 0 0 3467.61 1858.63 76.29 o 4 0 0 328.82 249.16 15.47 o 5 0 0 667.17 700.96 31.15 o 6 0 0 2962.86 3114.81 128.43 o 7 0 0 143.96 190.43 11.76 o 8 0 0 512.78 566.06 33.02 o 9 0 0 2741.88 2553.70 145.85 o 10 0 0 69.15 82.33 6.63 o 11 0 0 2704.97 2912.54 166.57 o 12 0 0 44.07 46.69 4.97 o 13 0 0 77.73 62.05 4.56 o 14 0 0 204.18 227.20 11.20 o 15 0 0 101.28 122.44 6.80 o 16 0 0 13.31 10.40 1.92 o 1 1 0 1514.35 1810.01 103.05 o 2 1 0 8442.26 8585.59 242.76 o 3 1 0 469.59 504.52 16.09 o 4 1 0 1373.61 1515.79 63.17 o 5 1 0 629.45 793.36 25.36 o 6 1 0 3.93 8.41 2.51 o 7 1 0 756.21 765.78 21.70 o 8 1 0 1282.30 1257.33 34.67 o 9 1 0 1078.08 1124.36 65.48 o 10 1 0 313.91 305.65 14.15 o 11 1 0 139.33 139.23 9.93 o 12 1 0 1336.48 808.32 48.35 o 13 1 0 37.73 27.66 6.08 o 14 1 0 160.61 159.79 8.48 o 15 1 0 23.17 28.91 2.24 o 16 1 0 2.24 2.87 1.73 o 1 2 0 131.35 110.33 6.91 o 2 2 0 51.63 72.47 4.63 o 3 2 0 2455.63 2556.69 73.79 o 4 2 0 8.96 4.35 2.04 o 5 2 0 3998.18 3743.97 153.63 o 6 2 0 1903.62 1783.57 46.48 o 7 2 0 177.87 136.42 5.55 o 8 2 0 1107.02 979.07 32.91 o 9 2 0 558.12 534.11 18.59 o 10 2 0 3.00 3.01 1.04 o 11 2 0 661.21 655.75 28.51 o 12 2 0 4.37 3.88 1.46 o 13 2 0 367.50 348.36 22.38 o 14 2 0 5.70 12.43 2.76 o 15 2 0 436.15 447.52 19.72 o 1 3 0 499.27 505.49 13.42 o 2 3 0 2.92 6.59 1.21 o 3 3 0 1851.77 1907.70 48.80 o 4 3 0 687.62 782.47 20.39 o 5 3 0 516.35 527.32 15.68 o 6 3 0 5.45 6.66 0.86 o 7 3 0 797.85 858.63 28.07 o 8 3 0 59.20 57.14 3.58 o 9 3 0 427.00 454.78 19.52 o 10 3 0 102.05 100.13 5.43 o 11 3 0 44.26 42.44 3.18 o 12 3 0 82.43 75.70 6.91 o 13 3 0 26.28 20.72 3.32 o 14 3 0 0.75 0.00 1.66 o 0 4 0 7.93 5.82 1.09 o 1 4 0 92.11 80.57 2.93 o 2 4 0 599.27 618.55 16.51 o 3 4 0 7.36 9.62 1.00 o 4 4 0 978.22 967.87 25.28 o 5 4 0 12.03 19.28 1.86 o 6 4 0 448.01 399.40 14.30 o 7 4 0 31.11 26.22 2.63 o 8 4 0 288.18 197.79 12.99 o 9 4 0 0.99 1.11 1.38 o 10 4 0 178.87 180.66 11.88 o 11 4 0 22.86 26.52 3.04 o 12 4 0 32.37 28.46 3.04 o 1 5 0 15.05 19.40 2.65 o 2 5 0 984.71 1059.93 30.98 o 3 5 0 22.37 28.47 1.77 o 4 5 0 128.36 147.14 4.73 o 5 5 0 15.39 12.13 1.25 o 6 5 0 1.91 0.00 1.38 o 7 5 0 51.45 54.98 4.70 o 8 5 0 153.86 165.19 10.78 o 9 5 0 67.97 58.57 4.70 o 0 6 0 182.51 156.90 10.50 o 1 6 0 0.04 2.21 1.38 o 2 6 0 223.94 192.26 12.43 o -16 1 1 20.61 17.65 1.86 o -15 1 1 110.61 125.75 5.06 o -14 1 1 6.85 5.03 1.42 o -13 1 1 1331.68 793.12 47.52 o -12 1 1 68.65 55.53 5.53 o -11 1 1 1165.11 1247.78 52.76 o -10 1 1 20.79 26.08 2.59 o -9 1 1 959.20 904.12 37.89 o -8 1 1 2539.38 2515.00 60.20 o -7 1 1 3709.62 3543.17 139.88 o -6 1 1 35.08 27.34 3.03 o -5 1 1 418.41 363.73 10.84 o -4 1 1 188.66 242.03 6.66 o -3 1 1 1366.11 1699.38 34.65 o -2 1 1 9351.00 9675.25 288.21 o -1 1 1 12453.18 12394.15 701.12 o 1 1 1 23.06 20.79 1.65 o 2 1 1 1549.11 1733.88 40.38 o 3 1 1 2788.14 3140.19 63.33 o 4 1 1 8279.39 8379.43 179.50 o 5 1 1 172.83 197.31 6.66 o 6 1 1 2579.82 2387.95 84.41 o 7 1 1 87.54 76.95 3.16 o 8 1 1 807.20 760.68 24.92 o 9 1 1 2295.51 2406.17 137.86 o 10 1 1 439.26 462.44 28.46 o 11 1 1 1294.23 1243.03 56.07 o 12 1 1 41.44 28.73 3.87 o 13 1 1 5.72 7.41 1.79 o 14 1 1 140.86 146.93 7.98 o 15 1 1 351.53 354.46 11.49 o 16 1 1 40.15 36.34 2.59 o -15 2 1 18.07 21.41 2.51 o -14 2 1 87.55 97.90 6.02 o -13 2 1 19.68 21.08 4.56 o -12 2 1 6.77 6.22 3.45 o -11 2 1 278.33 267.97 29.42 o -10 2 1 850.40 865.53 29.60 o -9 2 1 25.31 23.55 1.89 o -8 2 1 1528.13 1513.65 50.40 o -7 2 1 50.73 40.85 1.85 o -6 2 1 896.72 733.42 19.95 o -5 2 1 98.55 94.26 6.20 o -4 2 1 57.09 55.81 6.63 o -3 2 1 1940.62 1966.71 65.36 o -2 2 1 27.67 29.09 1.94 o -1 2 1 661.98 811.41 64.51 o 0 2 1 218.72 221.24 12.02 o 1 2 1 1228.91 1258.60 36.52 o 2 2 1 258.99 247.97 15.41 o 3 2 1 4228.34 4058.01 146.46 o 4 2 1 1222.04 1236.21 51.54 o 5 2 1 201.40 233.77 11.27 o 6 2 1 64.88 49.83 2.14 o 7 2 1 65.33 83.00 5.42 o 8 2 1 135.84 148.19 7.00 o 9 2 1 1.42 2.03 0.86 o 10 2 1 14.42 16.57 1.99 o 11 2 1 665.03 546.71 33.43 o 12 2 1 924.89 586.49 35.92 o 13 2 1 107.17 104.43 8.56 o 14 2 1 0.17 1.11 1.66 o 15 2 1 60.66 69.35 6.08 o -14 3 1 12.07 10.28 1.92 o -13 3 1 216.44 192.26 13.26 o -12 3 1 1.21 1.29 1.12 o -11 3 1 10.78 7.29 1.53 o -10 3 1 512.19 517.63 22.07 o -9 3 1 534.97 550.89 23.43 o -8 3 1 377.21 423.47 18.26 o -7 3 1 550.06 551.14 14.70 o -6 3 1 334.34 347.17 10.64 o -5 3 1 962.39 955.34 27.77 o -4 3 1 561.18 540.61 14.36 o -3 3 1 14.09 12.96 1.24 o -2 3 1 76.47 47.35 1.85 o -1 3 1 602.47 558.72 14.75 o 0 3 1 35.39 38.96 1.42 o 1 3 1 302.31 324.46 8.82 o 2 3 1 516.68 479.62 12.73 o 3 3 1 1013.82 1135.27 29.26 o 4 3 1 150.06 136.86 4.63 o 5 3 1 442.04 513.33 15.26 o 6 3 1 226.67 211.50 8.31 o 7 3 1 2.01 2.56 0.71 o 8 3 1 303.84 317.69 13.96 o 9 3 1 0.75 1.52 1.12 o 10 3 1 328.40 316.39 14.05 o 11 3 1 136.71 126.60 6.49 o 12 3 1 259.64 272.11 17.96 o 13 3 1 723.39 777.10 46.14 o 14 3 1 8.30 3.87 1.93 o -12 4 1 64.48 53.60 4.42 o -11 4 1 25.35 24.31 3.04 o -10 4 1 171.84 173.75 11.33 o -9 4 1 225.78 249.46 15.75 o -8 4 1 42.74 27.90 3.32 o -7 4 1 224.64 140.60 9.67 o -6 4 1 2.67 3.20 0.86 o -5 4 1 171.63 172.78 12.88 o -4 4 1 402.94 461.80 14.09 o -3 4 1 107.37 120.32 4.48 o -2 4 1 1025.32 1145.37 29.83 o -1 4 1 180.46 217.39 6.41 o 0 4 1 41.22 48.18 2.38 o 1 4 1 82.75 84.64 3.08 o 2 4 1 24.78 24.40 1.50 o 3 4 1 471.15 511.99 13.84 o 4 4 1 0.41 1.91 0.74 o 5 4 1 121.02 135.05 5.69 o 6 4 1 8.49 10.26 1.42 o 7 4 1 853.64 835.97 34.87 o 8 4 1 89.11 80.67 6.35 o 9 4 1 217.59 222.10 14.09 o 10 4 1 0.25 0.00 1.38 o 11 4 1 0.19 0.83 1.11 o -9 5 1 78.44 88.41 6.35 o -8 5 1 4.13 7.46 1.93 o -7 5 1 3.48 4.97 1.66 o -6 5 1 11.88 9.50 1.56 o -5 5 1 135.24 120.96 5.16 o -4 5 1 212.86 201.42 6.10 o -3 5 1 74.67 81.33 3.14 o -2 5 1 482.28 492.94 14.98 o -1 5 1 36.28 47.31 2.61 o 0 5 1 505.72 525.81 16.13 o 1 5 1 236.33 241.73 12.68 o 2 5 1 370.18 384.18 13.76 o 3 5 1 334.12 353.84 9.93 o 4 5 1 81.01 82.46 3.37 o 5 5 1 2.53 1.45 0.93 o 6 5 1 165.45 145.85 9.95 o 7 5 1 22.79 21.83 2.76 o 8 5 1 6.87 9.67 1.93 o 9 5 1 6.26 4.42 1.38 o -1 6 1 100.57 99.87 5.54 o 0 6 1 21.82 14.22 1.85 o 1 6 1 296.96 288.41 17.96 o 2 6 1 154.27 121.01 8.56 o -16 0 2 0.96 1.86 1.46 o -15 0 2 359.83 443.10 28.73 o -13 0 2 1088.92 1066.38 44.73 o -12 0 2 430.20 396.96 18.05 o -11 0 2 178.20 172.65 12.16 o -10 0 2 856.36 886.23 52.22 o -9 0 2 394.99 374.33 22.93 o -8 0 2 5.63 6.06 1.47 o -7 0 2 6612.47 6343.43 258.34 o -6 0 2 9057.11 8892.02 359.13 o -5 0 2 568.34 518.78 23.83 o -4 0 2 34246.03 24590.16 1657.77 o -3 0 2 15512.25 8509.03 341.26 o -2 0 2 4436.19 2988.36 120.52 o 0 0 2 7.24 1.05 0.70 o 1 0 2 6.13 0.00 0.59 o 2 0 2 5506.72 5159.32 293.38 o 3 0 2 134.20 106.87 7.46 o 4 0 2 1449.12 1395.59 75.70 o 5 0 2 0.18 0.83 1.38 o 6 0 2 948.35 860.79 37.99 o 7 0 2 55.86 55.46 5.63 o 8 0 2 1840.40 1888.05 92.82 o 9 0 2 190.33 160.22 10.78 o 10 0 2 666.80 603.07 36.19 o 11 0 2 110.26 102.50 8.01 o 12 0 2 215.48 231.50 15.47 o 13 0 2 166.37 172.65 12.16 o 14 0 2 63.53 78.94 5.23 o 15 0 2 476.53 438.64 19.33 o 16 0 2 15.35 16.30 3.32 o -16 1 2 516.59 496.41 15.26 o -15 1 2 17.13 18.71 2.11 o -14 1 2 87.02 97.96 4.46 o -13 1 2 214.76 136.21 10.22 o -12 1 2 30.25 26.27 6.35 o -11 1 2 583.42 618.69 26.95 o -10 1 2 59.19 65.32 3.49 o -9 1 2 111.40 126.47 7.05 o -8 1 2 177.36 198.96 9.37 o -7 1 2 199.83 248.74 8.50 o -6 1 2 809.38 793.92 30.99 o -5 1 2 1986.43 2027.57 59.08 o -4 1 2 1324.81 1394.24 30.85 o -3 1 2 461.45 514.57 10.98 o -2 1 2 3162.81 3607.67 77.35 o -1 1 2 2194.23 2497.80 57.81 o 0 1 2 2456.73 2681.09 68.04 o 1 1 2 3948.15 4327.35 92.48 o 2 1 2 3812.45 4439.63 89.00 o 3 1 2 1630.68 1829.96 37.32 o 4 1 2 1676.74 1768.75 41.90 o 5 1 2 2.00 3.69 1.06 o 6 1 2 1803.23 1846.75 56.71 o 7 1 2 159.06 150.55 4.92 o 8 1 2 955.12 903.12 27.25 o 9 1 2 1.50 7.74 1.93 o 10 1 2 252.63 229.84 15.20 o 11 1 2 90.07 87.55 5.43 o 12 1 2 480.97 321.84 20.72 o 13 1 2 144.78 143.68 7.87 o 14 1 2 4.32 2.18 1.53 o 15 1 2 19.25 28.77 3.87 o 16 1 2 1.95 3.51 1.52 o -15 2 2 185.46 177.65 7.65 o -14 2 2 120.07 116.07 5.57 o -13 2 2 306.94 304.12 21.96 o -12 2 2 22.58 17.13 3.32 o -11 2 2 63.32 64.52 6.63 o -10 2 2 79.32 72.11 3.69 o -9 2 2 4073.72 4067.38 115.88 o -8 2 2 35.72 56.35 2.52 o -7 2 2 2125.62 1973.18 50.97 o -6 2 2 1108.03 1041.51 23.22 o -5 2 2 6.12 16.08 1.32 o -4 2 2 160.69 187.49 10.26 o -3 2 2 391.74 371.52 16.10 o -2 2 2 35.15 39.51 3.67 o -1 2 2 22.56 20.13 1.52 o 0 2 2 33.05 16.05 0.95 o 1 2 2 14.27 8.56 0.83 o 2 2 2 5755.70 5886.44 307.47 o 3 2 2 1007.33 1092.97 45.75 o 4 2 2 823.63 715.37 25.32 o 5 2 2 0.30 4.34 0.81 o 6 2 2 459.35 401.20 10.31 o 7 2 2 87.44 74.82 4.77 o 8 2 2 769.25 732.55 30.37 o 9 2 2 155.69 160.77 7.59 o 10 2 2 1111.62 1005.00 59.40 o 11 2 2 1145.28 862.75 51.39 o 12 2 2 14.35 14.64 3.04 o 13 2 2 88.71 98.63 8.01 o 14 2 2 62.58 56.64 5.53 o 15 2 2 147.52 149.44 10.50 o -14 3 2 4.76 6.50 1.79 o -13 3 2 223.08 191.99 14.09 o -12 3 2 49.91 43.15 3.11 o -11 3 2 0.01 2.21 1.12 o -10 3 2 1871.66 1917.84 78.14 o -9 3 2 263.02 273.35 10.33 o -8 3 2 267.42 253.42 9.40 o -7 3 2 221.94 193.49 7.39 o -6 3 2 122.32 123.38 4.31 o -5 3 2 784.01 769.68 20.16 o -4 3 2 707.81 654.77 17.22 o -3 3 2 84.69 99.93 3.18 o -2 3 2 909.00 983.22 25.50 o -1 3 2 1004.71 1072.37 25.21 o 0 3 2 30.29 52.19 1.73 o 1 3 2 2287.73 2314.18 59.04 o 2 3 2 368.33 423.83 11.29 o 3 3 2 897.80 961.23 24.88 o 4 3 2 39.79 46.55 2.07 o 5 3 2 311.46 322.94 11.43 o 6 3 2 37.84 44.77 2.20 o 7 3 2 411.75 424.02 12.81 o 8 3 2 94.02 97.65 5.23 o 9 3 2 93.67 82.98 4.64 o 10 3 2 6.14 6.68 1.38 o 11 3 2 62.95 54.85 3.65 o 12 3 2 0.18 0.00 1.66 o 13 3 2 69.40 72.11 6.35 o 14 3 2 1.05 2.21 1.66 o -12 4 2 78.95 72.39 5.25 o -11 4 2 52.58 59.12 4.70 o -10 4 2 2.88 2.49 1.66 o -9 4 2 214.77 237.02 15.20 o -8 4 2 191.63 146.51 24.44 o -7 4 2 181.82 179.13 24.87 o -6 4 2 5.13 4.87 1.07 o -5 4 2 92.13 91.31 3.69 o -4 4 2 18.09 16.51 1.29 o -3 4 2 91.22 92.08 5.52 o -2 4 2 278.29 294.70 8.37 o -1 4 2 1990.72 2172.64 55.72 o 0 4 2 1218.86 1220.31 32.72 o 1 4 2 969.04 928.62 24.34 o 2 4 2 591.87 580.50 15.57 o 3 4 2 214.00 207.02 6.17 o 4 4 2 413.04 457.49 13.92 o 5 4 2 577.13 550.30 23.54 o 6 4 2 388.38 362.73 15.92 o 7 4 2 114.43 107.06 6.63 o 8 4 2 2.31 5.53 1.66 o 9 4 2 0.80 1.38 1.38 o 10 4 2 164.58 177.90 11.60 o 11 4 2 156.13 137.31 9.12 o -9 5 2 121.95 125.43 8.29 o -8 5 2 46.37 48.63 4.42 o -7 5 2 35.39 33.64 3.05 o -6 5 2 175.77 181.09 16.58 o -5 5 2 3.24 3.23 1.26 o -4 5 2 11.60 15.31 1.45 o -3 5 2 63.69 74.12 2.91 o -2 5 2 44.45 45.25 2.22 o -1 5 2 476.25 501.24 15.40 o 0 5 2 73.52 75.68 3.37 o 1 5 2 95.05 91.18 8.07 o 2 5 2 570.53 542.09 36.19 o 3 5 2 41.97 53.71 2.38 o 4 5 2 0.11 0.67 0.84 o 5 5 2 7.18 6.58 1.12 o 6 5 2 26.44 24.85 1.90 o 7 5 2 107.31 113.55 8.01 o 8 5 2 5.41 7.46 1.66 o 9 5 2 0.64 1.66 1.11 o 0 6 2 18.20 17.46 2.07 o 1 6 2 5.56 9.01 1.66 o 2 6 2 168.61 179.28 13.26 o -16 1 3 225.84 241.63 8.17 o -15 1 3 389.41 447.89 19.10 o -14 1 3 460.29 473.89 15.18 o -13 1 3 248.89 288.63 14.36 o -12 1 3 8.30 4.04 1.53 o -11 1 3 411.66 404.13 31.52 o -10 1 3 275.87 282.89 10.73 o -9 1 3 326.71 302.25 15.49 o -8 1 3 872.60 856.52 21.60 o -7 1 3 1291.05 1233.69 30.45 o -6 1 3 2695.26 2870.97 83.97 o -5 1 3 3230.50 3120.17 80.47 o -4 1 3 2773.44 2932.29 68.66 o -3 1 3 6521.11 6694.29 152.53 o -2 1 3 2014.70 2203.85 44.48 o -1 1 3 882.55 923.41 18.86 o 0 1 3 5.09 2.98 0.43 o 1 1 3 8937.04 9443.06 238.34 o 2 1 3 9426.45 10056.53 214.75 o 3 1 3 319.67 414.52 10.02 o 4 1 3 2416.24 2575.49 76.94 o 5 1 3 799.45 976.74 29.59 o 6 1 3 267.53 214.58 7.13 o 7 1 3 17.90 18.26 1.44 o 8 1 3 320.30 293.73 10.12 o 9 1 3 105.49 92.52 4.98 o 10 1 3 875.81 902.25 53.32 o 11 1 3 119.08 111.07 8.56 o 12 1 3 319.99 219.06 14.92 o 13 1 3 404.79 440.32 19.72 o 14 1 3 32.81 34.65 3.38 o 15 1 3 50.96 63.82 5.80 o 16 1 3 122.50 120.57 6.33 o -15 2 3 39.19 39.75 2.56 o -14 2 3 89.88 85.02 4.02 o -13 2 3 28.75 29.75 3.37 o -12 2 3 159.66 114.38 9.12 o -11 2 3 2058.88 2012.12 67.14 o -10 2 3 560.83 555.56 16.87 o -9 2 3 93.12 97.00 3.76 o -8 2 3 469.96 496.39 15.01 o -7 2 3 2962.33 2629.72 75.10 o -6 2 3 175.14 131.78 4.11 o -5 2 3 1015.02 1029.65 27.28 o -4 2 3 15.48 19.94 2.91 o -3 2 3 123.07 165.15 8.50 o -2 2 3 993.09 1173.22 34.08 o -1 2 3 2794.88 3112.59 88.60 o 0 2 3 1090.18 1256.01 38.08 o 1 2 3 5.02 7.22 1.79 o 2 2 3 1454.18 1526.66 55.02 o 3 2 3 1933.34 2046.36 68.26 o 4 2 3 20.82 27.51 2.32 o 5 2 3 694.89 720.65 21.99 o 6 2 3 60.97 77.87 2.75 o 7 2 3 407.06 421.42 14.72 o 8 2 3 87.58 70.98 3.97 o 9 2 3 179.35 171.66 8.06 o 10 2 3 122.13 127.92 9.67 o 11 2 3 14.48 7.74 2.49 o 12 2 3 404.55 261.61 17.41 o 13 2 3 50.84 60.51 5.80 o 14 2 3 49.91 49.18 4.97 o 15 2 3 161.48 173.20 11.60 o -14 3 3 136.95 122.79 6.80 o -13 3 3 61.72 55.53 5.53 o -12 3 3 25.76 28.73 2.59 o -11 3 3 761.28 760.77 31.93 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