#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:46:23 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181915 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/14/2241495.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_2241495 _cell_angle_alpha 90.000 _cell_angle_beta 97.454 _cell_angle_gamma 90.000 _cell_length_a 9.1584 _cell_length_b 12.2932 _cell_length_c 10.6633 _exptl_crystal_F_000 510.00 _reflns_d_resolution_high 0.6996 _cod_data_source_file sj5490Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TIR37, MONOCLINIC P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.57 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 1 -17 0 183.49 207.87 28.27 o 2 -17 0 176.72 190.79 56.66 o 3 -17 0 463.42 510.38 38.25 o 0 -16 0 50.17 77.45 34.28 o 1 -16 0 1128.13 1241.51 60.25 o 2 -16 0 173.86 187.14 25.16 o 3 -16 0 276.92 309.30 30.05 o 4 -16 0 65.79 40.36 23.52 o 5 -16 0 2.91 -12.72 22.59 o 1 -15 0 142.15 135.21 23.00 o 2 -15 0 161.85 175.24 24.59 o 3 -15 0 264.23 257.13 27.18 o 4 -15 0 14.69 6.18 21.01 o 5 -15 0 418.09 493.84 35.14 o 6 -15 0 250.35 293.32 50.47 o 0 -14 0 207.05 185.36 35.87 o 1 -14 0 324.88 308.79 27.04 o 2 -14 0 144.62 172.99 21.49 o 3 -14 0 86.53 87.58 20.90 o 4 -14 0 109.62 93.91 21.69 o 5 -14 0 323.26 363.31 30.50 o 6 -14 0 5.90 -7.92 19.49 o 7 -14 0 141.57 125.83 28.80 o 1 -13 0 37.19 23.16 17.50 o 2 -13 0 401.65 447.31 30.34 o 3 -13 0 70.18 59.96 13.74 o 4 -13 0 729.57 735.14 32.19 o 5 -13 0 38.49 29.50 18.22 o 6 -13 0 287.55 276.25 28.76 o 7 -13 0 198.09 210.92 25.94 o 8 -13 0 39.99 29.37 22.14 o 0 -12 0 579.07 676.07 47.61 o 1 -12 0 626.88 593.85 33.98 o 2 -12 0 154.89 168.15 19.64 o 3 -12 0 787.02 730.45 28.82 o 4 -12 0 161.03 175.64 15.31 o 5 -12 0 27.78 39.21 13.07 o 6 -12 0 166.19 131.67 23.03 o 7 -12 0 10.25 11.42 22.46 o 8 -12 0 18.82 29.83 16.90 o 9 -12 0 121.57 106.36 19.98 o 1 -11 0 203.15 201.22 19.15 o 2 -11 0 76.02 82.98 10.04 o 3 -11 0 650.77 608.23 23.55 o 4 -11 0 350.44 356.71 18.03 o 5 -11 0 915.99 860.11 38.62 o 6 -11 0 543.74 538.36 27.05 o 7 -11 0 329.18 331.76 18.85 o 8 -11 0 223.06 189.18 26.65 o 9 -11 0 263.91 256.05 30.77 o 10 -11 0 100.58 105.78 32.85 o 0 -10 0 2075.93 1955.51 125.22 o 1 -10 0 1358.74 1234.66 52.01 o 2 -10 0 2374.75 2284.31 65.48 o 3 -10 0 190.81 174.48 10.70 o 4 -10 0 266.24 276.26 14.15 o 5 -10 0 222.64 221.38 16.03 o 6 -10 0 91.73 77.50 10.84 o 7 -10 0 334.67 347.36 22.44 o 8 -10 0 553.12 530.11 28.68 o 9 -10 0 290.80 260.13 21.72 o 10 -10 0 354.70 395.50 35.98 o 1 -9 0 187.39 184.25 9.41 o 2 -9 0 1946.52 1909.38 54.76 o 3 -9 0 95.69 100.23 8.70 o 4 -9 0 4142.73 3930.64 107.12 o 5 -9 0 13.21 1.76 7.38 o 6 -9 0 1492.74 1402.61 51.49 o 7 -9 0 122.13 151.78 15.65 o 8 -9 0 315.22 306.01 21.01 o 9 -9 0 117.73 139.63 17.79 o 10 -9 0 101.89 103.53 20.85 o 11 -9 0 428.01 401.74 31.89 o 0 -8 0 1606.19 1524.57 67.63 o 1 -8 0 3096.39 3158.05 72.89 o 2 -8 0 2460.89 2295.91 64.53 o 3 -8 0 266.90 283.54 8.69 o 4 -8 0 641.51 638.79 18.42 o 5 -8 0 248.88 250.61 12.39 o 6 -8 0 104.37 95.09 13.40 o 7 -8 0 788.13 762.93 33.81 o 8 -8 0 697.28 740.02 33.90 o 9 -8 0 315.53 298.04 22.69 o 10 -8 0 386.66 348.32 26.61 o 11 -8 0 138.70 129.91 22.65 o 1 -7 0 754.69 727.77 17.82 o 2 -7 0 463.58 481.79 14.53 o 3 -7 0 2809.27 2911.49 58.58 o 4 -7 0 928.35 926.54 29.82 o 5 -7 0 4411.70 4436.34 117.47 o 6 -7 0 707.14 673.60 24.27 o 7 -7 0 402.54 454.33 31.94 o 8 -7 0 180.31 184.46 17.11 o 9 -7 0 78.43 63.55 16.16 o 10 -7 0 601.03 626.61 42.69 o 11 -7 0 148.92 133.53 21.36 o 1 -6 0 2593.42 2668.39 53.97 o 2 -6 0 755.92 839.69 17.01 o 3 -6 0 1692.34 1725.12 42.28 o 4 -6 0 844.89 803.48 22.77 o 5 -6 0 152.68 164.48 10.67 o 6 -6 0 1109.38 1122.20 33.02 o 7 -6 0 645.95 680.52 25.29 o 8 -6 0 668.79 705.89 26.84 o 9 -6 0 420.62 452.22 21.24 o 10 -6 0 1.78 4.00 14.49 o 11 -6 0 191.08 188.90 18.92 o 12 -6 0 316.65 304.15 23.66 o 1 -5 0 53.60 65.27 3.89 o 2 -5 0 202.60 213.13 6.45 o 3 -5 0 179.45 175.15 7.00 o 4 -5 0 441.78 476.73 13.70 o 5 -5 0 713.80 680.24 19.62 o 6 -5 0 746.70 740.21 22.71 o 7 -5 0 602.59 607.20 23.05 o 8 -5 0 638.00 650.64 28.58 o 9 -5 0 461.09 474.25 26.97 o 10 -5 0 59.36 45.07 17.46 o 11 -5 0 282.78 276.94 24.72 o 12 -5 0 97.36 138.68 23.54 o 0 -4 0 6408.03 6106.54 160.31 o 1 -4 0 2510.71 2588.18 48.85 o 2 -4 0 920.61 944.38 21.60 o 3 -4 0 263.28 248.30 9.72 o 4 -4 0 538.34 550.14 16.58 o 5 -4 0 290.96 305.83 13.83 o 6 -4 0 142.30 133.32 11.24 o 7 -4 0 184.90 167.92 12.24 o 8 -4 0 120.10 103.69 14.94 o 9 -4 0 118.60 125.85 17.02 o 10 -4 0 72.22 69.40 17.00 o 11 -4 0 17.95 21.50 17.61 o 12 -4 0 173.75 191.72 30.79 o 1 -3 0 331.93 328.10 6.98 o 2 -3 0 1616.72 1766.17 37.05 o 3 -3 0 5156.82 5102.47 145.27 o 4 -3 0 12.62 11.85 4.82 o 5 -3 0 2589.34 2513.04 69.82 o 6 -3 0 385.33 431.11 19.78 o 7 -3 0 3054.61 3091.33 95.99 o 8 -3 0 518.13 523.78 23.72 o 9 -3 0 219.44 230.84 19.30 o 10 -3 0 587.52 519.42 31.00 o 11 -3 0 82.75 75.44 18.69 o 12 -3 0 150.66 92.50 26.52 o 0 -2 0 718.26 808.61 29.55 o 1 -2 0 4595.24 4731.68 90.39 o 2 -2 0 2998.80 3294.92 77.28 o 3 -2 0 1099.85 1086.27 46.21 o 4 -2 0 1027.95 1035.29 28.04 o 5 -2 0 478.98 507.44 17.51 o 6 -2 0 1352.10 1341.51 37.65 o 7 -2 0 981.89 905.37 29.74 o 8 -2 0 192.48 191.37 17.29 o 9 -2 0 930.86 898.30 37.90 o 10 -2 0 458.26 496.81 27.46 o 11 -2 0 246.44 278.11 25.75 o 12 -2 0 254.22 266.82 41.18 o 1 -1 0 2011.11 1832.95 45.68 o 2 -1 0 3305.70 3714.48 92.90 o 3 -1 0 13509.42 13731.37 301.66 o 4 -1 0 3196.92 3470.62 88.73 o 5 -1 0 1272.85 1182.27 35.76 o 6 -1 0 2914.89 2754.52 101.27 o 7 -1 0 1545.62 1507.89 53.41 o 8 -1 0 990.80 958.79 32.70 o 9 -1 0 529.30 572.44 25.02 o 10 -1 0 139.39 131.47 18.38 o 11 -1 0 348.16 338.05 31.09 o 12 -1 0 640.52 603.28 41.55 o 1 0 0 1256.80 1148.82 19.51 o 2 0 0 8519.00 9713.99 173.48 o 3 0 0 511.27 500.92 9.74 o 4 0 0 202.14 197.30 6.44 o 5 0 0 373.40 368.40 9.34 o 6 0 0 2690.14 2708.01 65.91 o 7 0 0 235.01 210.70 11.69 o 8 0 0 4085.40 4080.94 110.46 o 9 0 0 252.34 229.55 16.32 o 10 0 0 1193.38 1206.71 48.33 o 11 0 0 1.88 -1.58 22.05 o 12 0 0 106.40 89.10 26.54 o 1 1 0 1776.49 1655.67 50.04 o 2 1 0 3760.22 4099.10 62.79 o 3 1 0 13776.96 14344.10 250.43 o 4 1 0 3142.55 3308.69 68.45 o 5 1 0 1217.01 1348.34 29.57 o 6 1 0 3005.14 2894.69 68.22 o 7 1 0 1441.14 1497.31 30.89 o 8 1 0 887.48 866.16 23.34 o 9 1 0 489.03 502.59 22.15 o 10 1 0 155.02 161.34 22.43 o 11 1 0 340.55 347.48 30.06 o 12 1 0 628.70 578.86 42.48 o 0 2 0 860.28 798.22 29.54 o 1 2 0 3685.77 4191.94 84.49 o 2 2 0 3243.29 3236.86 85.04 o 3 2 0 1335.21 1412.39 27.92 o 4 2 0 823.68 814.42 18.05 o 5 2 0 524.25 523.40 14.05 o 6 2 0 1264.44 1266.37 28.83 o 7 2 0 973.29 959.42 22.77 o 8 2 0 287.49 282.37 10.67 o 9 2 0 787.25 844.09 29.02 o 10 2 0 485.95 424.85 31.92 o 11 2 0 232.95 307.28 63.24 o 12 2 0 199.11 220.35 35.63 o 1 3 0 321.91 347.52 8.00 o 2 3 0 1550.48 1571.22 40.74 o 3 3 0 4476.56 4706.35 131.28 o 4 3 0 27.84 47.92 3.28 o 5 3 0 2539.61 2659.02 54.47 o 6 3 0 330.33 292.30 10.56 o 7 3 0 3075.34 3095.65 65.29 o 8 3 0 486.51 478.68 15.31 o 9 3 0 211.73 215.23 17.52 o 10 3 0 631.59 633.07 37.70 o 11 3 0 73.57 94.50 23.32 o 12 3 0 170.44 163.73 28.29 o 0 4 0 6521.49 6319.70 143.33 o 1 4 0 2347.82 2573.02 50.15 o 2 4 0 962.46 937.89 24.06 o 3 4 0 302.19 320.34 10.04 o 4 4 0 575.68 591.90 13.64 o 5 4 0 303.76 330.02 9.23 o 6 4 0 155.56 178.37 7.17 o 7 4 0 200.56 191.62 8.47 o 8 4 0 136.98 139.19 9.62 o 9 4 0 100.86 113.19 12.04 o 10 4 0 47.05 33.67 19.87 o 11 4 0 4.30 -7.49 23.74 o 12 4 0 181.51 129.87 52.61 o 1 5 0 74.87 79.11 3.50 o 2 5 0 232.67 205.06 7.97 o 3 5 0 132.76 115.77 6.39 o 4 5 0 384.54 327.19 14.37 o 5 5 0 695.03 648.93 15.88 o 6 5 0 633.72 589.32 15.06 o 7 5 0 613.47 592.59 16.87 o 8 5 0 530.48 500.77 20.69 o 9 5 0 406.67 428.33 24.32 o 10 5 0 91.68 102.73 22.94 o 11 5 0 313.34 329.87 30.49 o 12 5 0 83.17 65.05 26.31 o 0 6 0 325.22 300.66 9.33 o 1 6 0 2299.82 2222.62 44.12 o 2 6 0 661.44 671.13 20.29 o 3 6 0 1681.68 1700.03 43.18 o 4 6 0 870.04 839.50 23.02 o 5 6 0 190.21 213.66 9.45 o 6 6 0 1110.93 1040.01 23.85 o 7 6 0 694.75 652.31 22.70 o 8 6 0 665.78 606.50 23.04 o 9 6 0 349.48 340.88 22.28 o 10 6 0 3.82 -8.41 20.09 o 11 6 0 205.52 190.22 28.82 o 12 6 0 320.44 379.11 36.74 o 1 7 0 730.80 691.08 14.48 o 2 7 0 457.55 477.83 12.64 o 3 7 0 2839.87 2789.26 70.44 o 4 7 0 1086.66 1058.02 27.71 o 5 7 0 4641.68 4430.10 108.04 o 6 7 0 704.53 734.15 21.89 o 7 7 0 424.71 406.15 17.14 o 8 7 0 200.36 209.77 13.09 o 9 7 0 96.00 110.52 16.39 o 10 7 0 593.58 555.57 37.21 o 11 7 0 130.63 188.46 28.74 o 0 8 0 1599.95 1532.26 41.42 o 1 8 0 2952.55 2839.92 62.20 o 2 8 0 2453.59 2469.13 50.75 o 3 8 0 239.85 206.21 7.22 o 4 8 0 593.29 567.65 16.73 o 5 8 0 250.88 236.69 11.39 o 6 8 0 44.22 45.37 9.58 o 7 8 0 815.20 769.71 25.62 o 8 8 0 691.70 740.86 30.49 o 9 8 0 272.81 250.76 27.02 o 10 8 0 435.93 466.65 32.76 o 11 8 0 111.88 139.97 40.47 o 1 9 0 189.42 200.82 7.64 o 2 9 0 2054.23 2065.01 45.94 o 3 9 0 76.25 86.31 6.35 o 4 9 0 4020.62 4143.43 98.66 o 5 9 0 5.95 11.65 8.64 o 6 9 0 1415.38 1418.96 45.67 o 7 9 0 117.70 101.18 17.19 o 8 9 0 344.62 324.95 28.82 o 9 9 0 75.10 78.87 22.77 o 10 9 0 106.81 99.04 24.72 o 11 9 0 359.51 340.26 57.77 o 0 10 0 2262.50 2148.23 64.97 o 1 10 0 1420.04 1492.01 32.08 o 2 10 0 2502.89 2506.35 55.32 o 3 10 0 150.62 155.29 9.35 o 4 10 0 297.63 301.16 14.99 o 5 10 0 210.21 225.17 17.15 o 6 10 0 130.92 157.33 18.28 o 7 10 0 342.28 378.25 24.62 o 8 10 0 530.54 568.37 37.93 o 9 10 0 288.52 321.60 28.96 o 10 10 0 411.77 435.77 34.62 o 1 11 0 228.61 242.21 10.17 o 2 11 0 44.11 42.24 7.85 o 3 11 0 773.88 821.45 26.59 o 4 11 0 323.01 319.08 21.02 o 5 11 0 1020.54 1073.48 41.79 o 6 11 0 464.65 424.88 26.38 o 7 11 0 333.26 350.76 29.73 o 8 11 0 246.46 256.25 28.37 o 9 11 0 242.71 296.54 30.97 o 10 11 0 111.64 136.65 27.07 o 0 12 0 552.15 480.13 31.88 o 1 12 0 525.10 555.83 21.08 o 2 12 0 165.92 160.12 12.68 o 3 12 0 768.75 772.87 28.10 o 4 12 0 143.96 131.64 16.55 o 5 12 0 37.39 46.27 19.44 o 6 12 0 186.78 186.40 23.36 o 7 12 0 3.49 -4.75 20.84 o 8 12 0 13.19 23.18 23.33 o 9 12 0 122.13 124.42 29.85 o 1 13 0 34.27 31.89 14.58 o 2 13 0 400.21 382.55 22.30 o 3 13 0 79.83 104.11 20.22 o 4 13 0 652.93 597.92 41.79 o 5 13 0 60.09 52.87 29.68 o 6 13 0 314.18 285.55 31.82 o 7 13 0 196.39 209.86 28.33 o 8 13 0 39.35 22.14 23.45 o 0 14 0 325.73 337.56 32.53 o 1 14 0 358.31 338.62 24.67 o 2 14 0 174.57 156.80 20.00 o 3 14 0 139.05 122.83 32.38 o 4 14 0 88.01 91.41 30.47 o 5 14 0 298.80 330.42 40.79 o 6 14 0 1.17 -1.90 29.99 o 7 14 0 149.25 133.63 36.50 o 1 15 0 107.90 119.98 26.98 o 2 15 0 160.99 194.88 34.60 o 3 15 0 232.08 225.04 37.93 o 4 15 0 13.74 5.87 29.36 o 5 15 0 412.80 363.74 46.18 o 6 15 0 230.15 211.07 41.10 o 0 16 0 38.13 74.43 29.20 o 1 16 0 1069.93 1057.68 55.14 o 2 16 0 180.24 250.91 35.39 o 3 16 0 343.76 254.24 41.42 o 4 16 0 78.74 67.13 36.66 o 5 16 0 3.42 47.13 39.20 o 1 17 0 197.04 215.52 38.72 o 2 17 0 146.14 178.54 39.36 o 3 17 0 540.75 494.83 53.48 o -3 -17 1 181.58 186.23 27.30 o -2 -17 1 65.70 73.61 23.84 o -1 -17 1 114.20 108.24 24.69 o 0 -17 1 58.39 70.19 24.57 o 1 -17 1 34.03 39.81 23.54 o 2 -17 1 21.36 7.31 22.58 o 3 -17 1 73.96 39.93 38.17 o -5 -16 1 47.61 26.28 24.65 o -4 -16 1 16.21 47.92 22.45 o -3 -16 1 8.38 -15.14 21.10 o -2 -16 1 101.14 90.58 24.15 o -1 -16 1 31.81 42.60 25.87 o 0 -16 1 258.03 232.98 26.01 o 1 -16 1 41.80 49.32 23.11 o 2 -16 1 263.29 259.22 28.55 o 3 -16 1 291.13 305.94 29.13 o 4 -16 1 185.76 208.11 26.38 o 5 -16 1 250.86 292.80 46.18 o -6 -15 1 40.47 57.32 24.88 o -5 -15 1 319.97 328.26 37.29 o -4 -15 1 353.79 330.76 31.31 o -3 -15 1 585.94 574.13 40.90 o -2 -15 1 302.34 294.04 27.04 o -1 -15 1 299.22 298.93 27.21 o 0 -15 1 118.79 123.26 23.63 o 1 -15 1 121.00 135.20 21.32 o 2 -15 1 400.12 363.20 31.82 o 3 -15 1 134.38 98.42 20.65 o 4 -15 1 194.93 184.70 24.36 o 5 -15 1 310.81 307.10 29.51 o 6 -15 1 112.40 107.44 36.82 o -7 -14 1 598.58 619.92 41.80 o -6 -14 1 29.79 33.01 21.32 o -5 -14 1 83.57 71.95 44.83 o -4 -14 1 143.76 155.71 17.62 o -3 -14 1 126.21 120.04 16.50 o -2 -14 1 106.26 115.53 21.89 o -1 -14 1 1161.19 1118.95 56.83 o 0 -14 1 70.96 50.03 18.21 o 1 -14 1 1199.80 1159.08 73.80 o 2 -14 1 131.24 108.21 20.37 o 3 -14 1 505.77 491.16 34.22 o 4 -14 1 331.85 373.90 34.20 o 5 -14 1 69.72 89.20 19.51 o 6 -14 1 425.99 443.57 34.20 o 7 -14 1 28.68 17.30 41.10 o -8 -13 1 40.84 76.43 26.57 o -7 -13 1 157.42 155.22 25.36 o -6 -13 1 85.39 114.18 24.17 o -5 -13 1 1074.62 1043.93 43.31 o -4 -13 1 564.28 547.42 28.99 o -3 -13 1 1248.32 1154.43 48.08 o -2 -13 1 435.59 466.95 32.46 o -1 -13 1 801.50 787.40 42.92 o 0 -13 1 205.72 178.06 19.86 o 1 -13 1 174.43 177.37 20.32 o 2 -13 1 921.94 852.27 50.15 o 3 -13 1 155.82 152.26 20.54 o 4 -13 1 754.55 762.94 53.09 o 5 -13 1 464.97 480.99 54.83 o 6 -13 1 70.93 83.88 19.03 o 7 -13 1 367.94 354.09 40.79 o 8 -13 1 162.52 88.08 44.59 o -9 -12 1 103.37 91.63 24.15 o -8 -12 1 554.27 561.65 32.38 o -7 -12 1 370.00 358.92 29.67 o -6 -12 1 729.85 800.69 36.42 o -5 -12 1 116.89 124.41 15.81 o -4 -12 1 26.09 14.93 12.78 o -3 -12 1 50.24 57.11 11.58 o -2 -12 1 519.42 493.25 23.42 o -1 -12 1 1398.82 1346.98 62.56 o 0 -12 1 1578.88 1546.77 71.36 o 1 -12 1 312.71 286.13 24.04 o 2 -12 1 2298.84 2255.54 95.51 o 3 -12 1 724.27 673.09 29.04 o 4 -12 1 390.81 383.85 21.52 o 5 -12 1 601.29 573.21 36.83 o 6 -12 1 286.07 293.14 25.84 o 7 -12 1 762.46 821.93 48.72 o 8 -12 1 244.62 262.57 32.61 o 9 -12 1 454.17 494.35 56.34 o -10 -11 1 13.72 21.60 26.58 o -9 -11 1 166.16 153.09 26.65 o 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