#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:40:35 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181870 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/00/2020099.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_2020099 _cell_angle_alpha 91.849(3) _cell_angle_beta 98.378(3) _cell_angle_gamma 94.991(3) _cell_length_a 11.8547(5) _cell_length_b 13.5312(4) _cell_length_c 15.3394(6) _exptl_crystal_F_000 948 _reflns_d_resolution_high 0.8366 _cod_data_source_file fa3370Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 160.25 _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' 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 1550.52 1656.38 39.93 o 3 0 0 620.80 640.99 21.18 o 4 0 0 873.74 909.15 29.32 o 5 0 0 34.16 57.62 14.57 o 6 0 0 150.95 236.64 27.62 o 7 0 0 205.61 150.43 16.33 o 8 0 0 1530.31 1508.63 59.85 o 9 0 0 2212.49 2041.36 58.77 o 10 0 0 1392.17 1379.58 52.61 o 11 0 0 627.88 574.82 31.26 o 12 0 0 87.98 71.90 11.69 o 13 0 0 243.96 268.36 26.58 o -13 1 0 483.81 483.12 36.27 o -12 1 0 367.18 391.22 36.27 o -11 1 0 486.08 401.43 39.37 o -10 1 0 690.53 724.82 32.95 o -9 1 0 63.74 44.18 9.46 o -8 1 0 38.92 28.76 10.79 < -7 1 0 35.01 45.30 11.65 o -6 1 0 518.26 445.73 40.03 o -5 1 0 1389.50 1506.99 73.47 o -4 1 0 35.00 24.17 10.91 < -3 1 0 331.54 381.58 26.84 o -2 1 0 1518.50 1505.38 57.46 o -1 1 0 7.44 13.82 2.26 o 0 1 0 213.20 267.08 11.88 o 1 1 0 500.46 494.42 13.70 o 2 1 0 3441.08 4000.27 88.58 o 3 1 0 10.08 -0.34 4.37 < 4 1 0 657.92 585.81 22.47 o 5 1 0 3483.84 3768.40 93.04 o 6 1 0 843.80 979.33 57.18 o 7 1 0 286.99 246.34 19.98 o 8 1 0 156.95 158.42 17.67 o 9 1 0 17.35 15.77 14.19 < 10 1 0 29.84 39.42 11.29 o 11 1 0 155.80 145.48 15.63 o 12 1 0 450.20 438.95 25.15 o 13 1 0 4.38 -5.63 8.40 < -13 2 0 202.44 172.29 21.37 o -12 2 0 97.16 81.85 18.52 o -11 2 0 10.26 12.06 14.47 < -10 2 0 38.88 26.28 14.60 < -9 2 0 64.93 69.25 10.96 o -8 2 0 189.67 195.98 15.88 o -7 2 0 1835.71 2061.27 69.81 o -6 2 0 4538.28 4850.91 185.41 o -5 2 0 8.96 17.41 11.51 < -4 2 0 525.43 495.12 35.39 o -3 2 0 1510.37 1521.11 65.48 o -2 2 0 1498.71 1579.63 40.90 o -1 2 0 274.51 312.42 11.92 o 0 2 0 7536.33 8494.48 174.20 o 1 2 0 7419.23 7251.15 149.22 o 2 2 0 559.09 727.58 21.97 o 3 2 0 278.75 351.61 15.60 o 4 2 0 18.05 20.49 5.53 o 5 2 0 1655.44 1716.83 50.94 o 6 2 0 2485.22 2628.95 108.32 o 7 2 0 754.89 863.38 38.78 o 8 2 0 822.86 806.81 55.51 o 9 2 0 0.30 -9.59 13.99 < 10 2 0 428.76 402.90 26.55 o 11 2 0 409.29 402.37 25.85 o 12 2 0 0.86 5.68 6.52 < 13 2 0 187.26 163.17 12.68 o -13 3 0 86.28 61.01 13.86 o -12 3 0 143.27 153.35 23.01 o -11 3 0 289.66 247.33 30.12 o -10 3 0 72.36 75.66 19.74 o -9 3 0 245.15 293.45 20.69 o -8 3 0 14.65 7.82 7.21 < -7 3 0 36.83 38.41 8.56 o -6 3 0 68.16 62.69 20.69 o -5 3 0 5069.38 5478.14 199.40 o -4 3 0 736.60 710.87 45.07 o -3 3 0 970.45 1016.61 51.39 o -2 3 0 908.89 908.08 28.75 o -1 3 0 4.61 8.84 4.72 < 0 3 0 185.92 233.04 10.93 o 1 3 0 6293.54 6230.30 135.07 o 2 3 0 48.69 37.32 4.97 o 3 3 0 1582.25 1794.36 48.07 o 4 3 0 1068.55 1064.89 34.60 o 5 3 0 997.28 949.73 34.16 o 6 3 0 315.77 358.41 20.61 o 7 3 0 263.43 243.27 28.05 o 8 3 0 107.94 85.03 20.20 o 9 3 0 70.66 66.27 18.01 o 10 3 0 677.60 660.86 34.58 o 11 3 0 185.88 180.11 17.33 o 12 3 0 18.22 9.54 6.68 < 13 3 0 4.53 -1.34 6.64 < -13 4 0 27.31 37.92 10.61 o -12 4 0 691.41 701.00 47.45 o -11 4 0 6.41 5.03 11.37 < -10 4 0 168.74 192.79 28.15 o -9 4 0 0.59 -9.32 11.71 < -8 4 0 1.25 5.14 6.53 < -7 4 0 151.60 185.82 14.75 o -6 4 0 11.71 26.92 15.88 < -5 4 0 4038.45 3981.94 158.43 o -4 4 0 1774.34 1666.19 80.68 o -3 4 0 668.91 814.56 29.50 o -2 4 0 6899.21 6344.90 144.08 o -1 4 0 174.68 213.46 12.54 o 0 4 0 439.11 440.41 17.39 o 1 4 0 3810.65 3499.37 122.91 o 2 4 0 741.08 701.04 23.27 o 3 4 0 151.00 155.77 10.99 o 4 4 0 595.61 520.36 22.75 o 5 4 0 781.05 840.74 32.72 o 6 4 0 725.62 733.08 31.01 o 7 4 0 329.83 292.78 19.90 o 8 4 0 0.88 8.17 10.70 < 9 4 0 91.63 74.80 19.67 o 10 4 0 10.06 9.55 7.87 < 11 4 0 264.78 285.81 20.59 o 12 4 0 0.37 -1.58 5.31 < 13 4 0 0.98 3.96 6.59 < -13 5 0 29.91 39.82 7.09 o -12 5 0 1.37 7.24 10.47 < -11 5 0 416.59 366.31 34.85 o -10 5 0 1807.22 1750.07 86.98 o -9 5 0 667.21 711.46 42.54 o -8 5 0 1375.68 1375.78 46.43 o -7 5 0 2550.14 2579.94 66.94 o -6 5 0 4200.15 4622.25 99.77 o -5 5 0 6011.81 6021.54 223.94 o -4 5 0 3774.43 3757.49 148.44 o -3 5 0 3.93 18.66 6.02 o -2 5 0 17.19 21.18 6.29 o -1 5 0 100.56 164.92 11.99 o 0 5 0 10383.30 9997.83 215.63 o 1 5 0 2263.57 2636.76 102.72 o 2 5 0 3120.22 2991.24 115.57 o 3 5 0 81.86 65.61 13.61 o 4 5 0 704.14 798.56 49.93 o 5 5 0 1358.07 1460.49 39.56 o 6 5 0 2303.49 2549.34 75.30 o 7 5 0 252.36 286.90 20.14 o 8 5 0 1215.84 1151.69 45.02 o 9 5 0 35.39 14.10 10.14 < 10 5 0 35.11 39.40 10.49 o 11 5 0 20.77 35.68 11.76 o 12 5 0 137.81 141.10 17.87 o -13 6 0 327.09 298.93 13.52 o -12 6 0 551.98 591.85 27.61 o -11 6 0 74.15 55.77 13.98 o -10 6 0 78.67 71.62 17.26 o -9 6 0 604.75 655.77 47.20 o -8 6 0 907.79 923.98 48.53 o -7 6 0 78.33 85.04 11.50 o -6 6 0 322.91 343.20 19.57 o -5 6 0 718.24 788.66 29.12 o -4 6 0 158.71 148.14 23.63 o -3 6 0 262.63 191.66 15.23 o -2 6 0 69.63 113.22 11.45 o -1 6 0 43.56 42.77 7.39 o 0 6 0 3133.89 3153.60 120.85 o 1 6 0 343.51 460.08 35.90 o 2 6 0 0.89 6.11 9.85 < 3 6 0 60.06 86.26 17.37 o 4 6 0 2.10 1.58 3.88 < 5 6 0 569.17 587.11 20.17 o 6 6 0 872.98 862.73 38.98 o 7 6 0 495.07 488.08 36.32 o 8 6 0 132.82 104.35 17.09 o 9 6 0 648.02 623.55 30.89 o 10 6 0 66.81 69.30 16.24 o 11 6 0 23.22 52.61 13.77 o 12 6 0 53.09 70.34 12.75 o -13 7 0 77.53 90.59 12.67 o -12 7 0 1.80 7.97 5.11 < -11 7 0 95.15 110.49 12.54 o -10 7 0 2.05 -3.24 6.17 < -9 7 0 659.82 652.66 31.89 o -8 7 0 19.42 13.37 10.04 < -7 7 0 10.48 13.41 10.43 < -6 7 0 93.78 84.74 10.64 o -5 7 0 1050.60 1251.77 40.16 o -4 7 0 328.83 304.67 16.56 o -3 7 0 1476.33 1588.25 54.98 o -2 7 0 28.85 26.00 7.63 o -1 7 0 853.26 857.95 50.85 o 0 7 0 183.49 265.26 26.83 o 1 7 0 1166.58 1173.76 65.72 o 2 7 0 646.67 649.63 47.94 o 3 7 0 115.21 94.18 7.70 o 4 7 0 240.13 258.45 13.06 o 5 7 0 453.75 444.44 18.21 o 6 7 0 1086.86 1134.40 38.24 o 7 7 0 1521.28 1487.20 73.93 o 8 7 0 118.36 134.77 20.01 o 9 7 0 146.50 124.12 13.53 o 10 7 0 524.97 443.96 36.53 o 11 7 0 663.44 605.42 38.99 o 12 7 0 35.44 40.16 9.38 o -12 8 0 0.47 0.95 3.98 < -11 8 0 50.13 67.13 9.73 o -10 8 0 9.77 11.19 6.33 < -9 8 0 17.06 26.62 7.28 o -8 8 0 204.69 208.80 17.18 o -7 8 0 365.53 375.57 22.48 o -6 8 0 46.88 52.22 9.35 o -5 8 0 1970.76 1995.49 55.59 o -4 8 0 2012.43 2151.56 47.44 o -3 8 0 16.04 14.34 4.30 o -2 8 0 236.96 258.22 18.19 o -1 8 0 19.95 6.14 5.47 < 0 8 0 25.75 53.41 9.78 o 1 8 0 895.74 892.19 29.59 o 2 8 0 1154.56 1152.66 26.30 o 3 8 0 739.44 818.89 25.25 o 4 8 0 94.13 94.47 9.15 o 5 8 0 56.44 57.99 7.53 o 6 8 0 126.99 160.72 15.16 o 7 8 0 0.32 -3.64 10.12 < 8 8 0 20.36 22.33 8.09 < 9 8 0 590.46 661.53 31.12 o 10 8 0 86.00 65.88 13.38 o 11 8 0 6.26 8.11 5.70 < -12 9 0 10.27 -1.06 4.68 < -11 9 0 65.09 63.92 8.83 o -10 9 0 31.99 27.17 7.28 o -9 9 0 51.06 52.96 9.28 o -8 9 0 562.73 564.95 29.15 o -7 9 0 52.35 59.17 9.70 o -6 9 0 944.63 945.40 38.44 o -5 9 0 137.36 157.10 14.36 o -4 9 0 399.78 404.15 18.47 o -3 9 0 165.02 144.25 9.81 o -2 9 0 122.97 144.48 11.52 o -1 9 0 56.17 44.96 8.16 o 0 9 0 27.81 16.59 4.67 o 1 9 0 48.63 39.22 6.49 o 2 9 0 353.47 393.84 14.71 o 3 9 0 1678.29 1630.90 40.84 o 4 9 0 160.57 171.73 12.20 o 5 9 0 99.41 96.54 11.39 o 6 9 0 75.52 97.43 11.34 o 7 9 0 16.33 12.52 6.76 < 8 9 0 62.73 51.93 10.04 o 9 9 0 72.70 53.96 8.74 o 10 9 0 2.41 -1.12 4.42 < -11 10 0 30.37 25.54 5.82 o -10 10 0 183.92 181.49 14.29 o -9 10 0 103.12 89.93 11.21 o -8 10 0 24.00 24.52 7.37 o -7 10 0 14.52 22.51 7.37 o -6 10 0 76.45 73.43 10.69 o -5 10 0 1761.23 1777.21 57.91 o -4 10 0 1311.95 1387.94 48.07 o -3 10 0 144.27 115.89 12.91 o -2 10 0 554.58 581.99 24.79 o -1 10 0 106.55 94.93 10.10 o 0 10 0 2476.74 2614.81 55.28 o 1 10 0 1055.63 1035.99 26.52 o 2 10 0 632.62 563.28 21.96 o 3 10 0 1713.04 1730.71 44.05 o 4 10 0 159.92 152.92 12.31 o 5 10 0 440.22 447.15 27.12 o 6 10 0 1868.24 1912.58 61.13 o 7 10 0 150.44 160.08 14.62 o 8 10 0 1047.47 1005.35 38.10 o 9 10 0 665.68 681.97 27.79 o -10 11 0 80.21 72.43 8.36 o -9 11 0 0.46 -1.85 4.57 < -8 11 0 21.22 23.58 5.68 o -7 11 0 110.16 97.15 11.39 o -6 11 0 3.76 -4.97 6.88 < -5 11 0 128.91 139.81 13.35 o -4 11 0 241.44 265.49 27.97 o -3 11 0 1.58 13.64 11.55 < -2 11 0 193.80 204.94 19.94 o -1 11 0 769.80 756.97 30.56 o 0 11 0 65.46 51.83 7.06 o 1 11 0 69.20 50.05 6.17 o 2 11 0 49.26 64.51 7.77 o 3 11 0 2.71 0.40 6.30 < 4 11 0 1.53 5.47 8.85 < 5 11 0 201.78 191.75 17.98 o 6 11 0 852.32 890.86 53.83 o 7 11 0 434.50 419.33 33.53 o 8 11 0 85.82 93.18 15.05 o 9 11 0 8.46 4.38 5.91 < -9 12 0 21.39 35.90 6.59 o -8 12 0 15.66 13.81 5.47 < -7 12 0 67.84 62.20 9.49 o -6 12 0 451.19 441.64 35.30 o -5 12 0 285.14 311.20 29.99 o -4 12 0 2015.42 2032.22 93.23 o -3 12 0 889.28 884.10 36.98 o -2 12 0 16.36 -4.20 5.62 < -1 12 0 75.98 59.41 9.65 o 0 12 0 93.52 100.51 12.31 o 1 12 0 87.72 97.90 13.13 o 2 12 0 407.47 495.02 21.78 o 3 12 0 70.44 93.41 9.85 o 4 12 0 365.22 319.51 22.41 o 5 12 0 399.79 348.71 22.76 o 6 12 0 752.63 688.37 44.00 o 7 12 0 171.29 183.86 20.56 o 8 12 0 39.33 79.02 12.41 o -8 13 0 250.01 237.23 20.88 o -7 13 0 424.92 429.28 31.79 o -6 13 0 158.65 201.07 23.16 o -5 13 0 126.01 158.20 13.77 o -4 13 0 1.31 -4.96 5.65 < -3 13 0 215.43 244.67 26.69 o -2 13 0 234.46 212.65 25.16 o -1 13 0 27.18 16.47 10.69 < 0 13 0 0.65 9.41 12.11 < 1 13 0 207.88 211.35 17.46 o 2 13 0 357.18 375.04 23.00 o 3 13 0 163.02 239.09 18.42 o 4 13 0 7.38 15.91 7.79 < 5 13 0 56.51 55.65 11.98 o 6 13 0 15.06 8.76 7.11 < 7 13 0 202.68 197.96 18.44 o -7 14 0 1.65 10.35 6.29 < -6 14 0 11.22 1.29 5.79 < -5 14 0 20.95 22.02 10.10 < -4 14 0 562.06 579.18 39.38 o -3 14 0 395.64 359.93 31.11 o -2 14 0 314.48 284.75 28.49 o -1 14 0 415.40 453.26 35.83 o 0 14 0 512.58 540.45 40.34 o 1 14 0 61.01 53.70 13.93 o 2 14 0 4.66 15.30 6.99 < 3 14 0 2.49 6.08 5.26 < 4 14 0 5.86 27.55 7.56 o 5 14 0 125.52 127.47 14.68 o -5 15 0 91.91 109.26 14.40 o -4 15 0 9.47 10.72 6.96 < -3 15 0 52.96 41.09 9.67 o -2 15 0 89.86 75.69 13.44 o -1 15 0 214.95 221.82 23.10 o 0 15 0 396.44 462.00 33.83 o 1 15 0 552.82 600.02 38.41 o 2 15 0 396.49 380.33 28.76 o 3 15 0 335.73 362.19 27.00 o -2 16 0 351.11 354.06 24.66 o -1 16 0 438.08 467.14 29.34 o 0 16 0 181.60 222.75 19.11 o 0 -16 1 336.10 356.36 24.91 o 1 -16 1 403.03 359.42 24.82 o -3 -15 1 30.12 38.28 10.69 o -2 -15 1 61.90 63.60 12.39 o -1 -15 1 0.41 -3.11 7.11 < 0 -15 1 175.26 201.33 21.48 o 1 -15 1 679.26 697.20 42.52 o 2 -15 1 553.78 611.82 38.65 o 3 -15 1 375.40 362.11 27.69 o 4 -15 1 2.25 0.32 5.99 < 5 -15 1 0.35 -8.17 6.36 < -5 -14 1 552.07 598.17 35.21 o -4 -14 1 923.22 960.81 35.75 o -3 -14 1 498.77 493.97 24.34 o -2 -14 1 260.68 245.91 16.88 o -1 -14 1 262.71 281.28 28.09 o 0 -14 1 316.35 324.33 30.42 o 1 -14 1 80.18 84.62 16.19 o 2 -14 1 45.55 58.82 13.90 o 3 -14 1 145.77 150.53 13.41 o 4 -14 1 231.38 243.69 16.09 o 5 -14 1 441.33 461.06 22.01 o 6 -14 1 303.62 351.48 18.05 o 7 -14 1 184.64 155.13 15.57 o -7 -13 1 328.92 348.39 25.09 o -6 -13 1 209.86 241.58 22.65 o -5 -13 1 52.36 72.14 14.21 o -4 -13 1 585.12 614.68 29.90 o -3 -13 1 529.60 519.12 21.78 o -2 -13 1 85.73 68.90 8.54 o -1 -13 1 59.17 83.41 9.22 o 0 -13 1 454.00 468.58 25.64 o 1 -13 1 15.15 7.37 6.76 < 2 -13 1 19.60 12.48 6.17 < 3 -13 1 353.05 360.13 21.89 o 4 -13 1 564.95 504.28 25.85 o 5 -13 1 11.98 14.95 8.06 < 6 -13 1 38.48 41.40 11.59 o 7 -13 1 65.66 58.41 12.30 o 8 -13 1 53.99 63.27 10.46 o -8 -12 1 15.45 11.32 6.35 < -7 -12 1 598.49 584.43 38.21 o -6 -12 1 588.11 580.81 40.18 o -5 -12 1 143.24 158.75 16.07 o -4 -12 1 287.36 339.38 23.17 o -3 -12 1 1276.12 1298.90 39.12 o -2 -12 1 205.20 158.75 12.52 o -1 -12 1 84.23 79.73 7.58 o 0 -12 1 361.40 361.47 17.98 o 1 -12 1 31.50 35.12 8.79 o 2 -12 1 231.73 265.60 18.99 o 3 -12 1 993.63 908.48 55.53 o 4 -12 1 59.56 47.54 12.99 o 5 -12 1 0.27 3.18 6.50 < 6 -12 1 43.75 39.32 7.90 o 7 -12 1 71.13 80.89 10.09 o 8 -12 1 186.30 175.88 13.48 o 9 -12 1 253.93 276.69 15.76 o -9 -11 1 455.00 488.16 30.57 o -8 -11 1 137.75 111.82 15.78 o -7 -11 1 219.34 225.63 24.77 o -6 -11 1 539.80 561.48 41.78 o -5 -11 1 146.83 151.52 16.74 o -4 -11 1 66.11 65.13 8.92 o -3 -11 1 465.02 510.01 22.89 o -2 -11 1 104.66 100.62 10.10 o -1 -11 1 0.99 6.23 4.63 < 0 -11 1 1005.58 929.84 28.94 o 1 -11 1 233.69 210.79 15.73 o 2 -11 1 1429.42 1332.16 54.15 o 3 -11 1 819.38 885.35 36.56 o 4 -11 1 1216.75 1275.71 46.31 o 5 -11 1 37.42 40.02 7.86 o 6 -11 1 4.15 3.70 6.54 < 7 -11 1 271.45 273.23 19.08 o 8 -11 1 487.95 464.55 24.40 o 9 -11 1 2.25 4.50 4.78 < 10 -11 1 20.45 6.90 3.85 < -9 -10 1 4.52 3.92 4.89 < -8 -10 1 200.97 198.14 15.75 o -7 -10 1 424.62 431.40 24.30 o -6 -10 1 1.52 -2.82 6.00 < -5 -10 1 71.95 69.29 9.54 o -4 -10 1 123.77 109.94 10.60 o -3 -10 1 25.35 23.75 6.37 o -2 -10 1 68.28 55.04 6.53 o -1 -10 1 1.77 6.43 4.94 < 0 -10 1 387.26 389.89 16.88 o 1 -10 1 704.10 702.65 35.67 o 2 -10 1 631.75 617.82 25.36 o 3 -10 1 254.38 254.97 17.77 o 4 -10 1 138.63 171.51 14.89 o 5 -10 1 268.54 309.32 20.29 o 6 -10 1 1.50 -1.63 6.38 < 7 -10 1 0.33 -0.01 6.65 < 8 -10 1 11.77 0.71 6.45 < 9 -10 1 51.61 59.69 9.28 o 10 -10 1 5.69 -3.30 4.84 < 11 -10 1 107.27 106.25 13.93 o -10 -9 1 285.29 308.08 17.29 o -9 -9 1 96.35 85.85 10.72 o -8 -9 1 120.24 136.04 14.28 o -7 -9 1 375.43 394.86 34.57 o -6 -9 1 78.43 103.71 15.13 o -5 -9 1 249.93 235.02 14.50 o -4 -9 1 692.39 677.88 24.69 o 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