#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:06:23 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181905 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/05/2240513.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_2240513 _cell_angle_alpha 82.222 _cell_angle_beta 87.729 _cell_angle_gamma 73.117 _cell_length_a 8.5810 _cell_length_b 9.0320 _cell_length_c 14.2780 _exptl_crystal_F_000 556.00 _reflns_d_resolution_high 0.8254 _cod_data_source_file zp2016Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' H01 in P1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 334.54 _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 1 0 0 186.64 201.09 5.75 o 2 0 0 1049.08 1057.63 18.67 o 3 0 0 107.53 88.57 8.62 o 4 0 0 853.17 849.75 17.26 o 5 0 0 2193.84 2226.75 30.79 o 6 0 0 3.82 4.27 5.86 o 7 0 0 253.13 250.86 15.74 o 8 0 0 241.78 247.09 17.77 o 9 0 0 0.42 -0.04 11.00 o -9 1 0 447.10 429.49 24.54 o -8 1 0 1.69 1.19 9.98 o -7 1 0 570.53 602.27 21.83 o -6 1 0 1.95 1.44 6.09 o -5 1 0 233.65 210.19 12.45 o -4 1 0 3050.71 3338.65 34.49 o -3 1 0 1368.20 1416.71 29.21 o -2 1 0 1873.05 1899.32 28.73 o -1 1 0 288.08 266.44 6.43 o 0 1 0 587.05 532.31 83.07 o 1 1 0 2796.63 1990.29 19.15 o 2 1 0 6045.13 6250.49 43.09 o 3 1 0 2189.71 2327.35 30.64 o 4 1 0 202.96 217.37 12.45 o 5 1 0 1056.36 1061.64 21.26 o 6 1 0 16.01 21.90 6.60 o 7 1 0 212.98 194.12 13.71 o 8 1 0 216.90 206.97 16.40 o 9 1 0 187.34 185.92 17.26 o 10 1 0 212.58 217.85 29.21 o -9 2 0 263.76 246.09 30.16 o -8 2 0 76.56 60.33 17.71 o -7 2 0 2779.56 2246.66 426.12 o -6 2 0 165.16 105.62 84.50 o -5 2 0 126.67 130.04 10.82 o -4 2 0 722.20 688.27 17.11 o -3 2 0 0.81 -0.43 3.20 o -2 2 0 9617.15 9487.23 468.97 o -1 2 0 163.03 189.85 10.29 o 0 2 0 708.65 712.43 15.80 o 2 2 0 2197.48 2351.77 25.85 o 3 2 0 5.06 4.31 3.83 o 4 2 0 79.35 89.53 9.10 o 5 2 0 964.42 1075.21 20.91 o 6 2 0 2848.58 3044.10 48.84 o 7 2 0 9.99 6.94 6.77 o 8 2 0 198.01 213.44 15.90 o 9 2 0 19.66 11.01 15.32 o 10 2 0 76.30 86.18 21.55 o -8 3 0 3.58 -0.96 17.24 o -7 3 0 331.92 319.83 29.21 o -6 3 0 78.15 55.06 14.36 o -5 3 0 247.16 253.09 13.77 o -4 3 0 1201.59 1208.09 22.66 o -3 3 0 261.13 302.83 15.08 o -2 3 0 318.29 272.99 10.48 o -1 3 0 186.20 189.09 8.63 o 0 3 0 10.74 17.71 3.54 o 1 3 0 16.22 20.22 2.36 o 2 3 0 24.85 56.97 6.22 o 3 3 0 286.46 257.11 11.49 o 4 3 0 1097.07 1094.97 23.94 o 5 3 0 764.62 766.34 17.83 o 6 3 0 856.90 857.72 20.91 o 7 3 0 12.56 19.87 7.45 o 8 3 0 159.37 171.40 21.07 o 9 3 0 5.82 2.87 12.93 o 10 3 0 22.83 21.07 18.67 o -8 4 0 55.09 56.02 22.98 o -7 4 0 7.16 0.00 14.84 o -6 4 0 293.40 297.32 26.33 o -5 4 0 32.18 32.08 13.88 o -4 4 0 864.77 888.62 34.47 o -3 4 0 21.57 22.50 9.58 o -2 4 0 529.16 581.68 22.45 o -1 4 0 676.26 647.25 24.42 o 0 4 0 79.98 97.74 7.76 o 1 4 0 926.43 979.75 22.04 o 2 4 0 1.75 4.51 2.52 o 3 4 0 21.76 12.45 4.02 o 4 4 0 3170.38 3167.04 47.16 o 5 4 0 3.90 4.85 5.04 o 6 4 0 4.22 7.54 6.09 o 7 4 0 647.60 627.20 32.56 o 8 4 0 103.32 102.46 17.71 o 9 4 0 344.46 339.46 30.16 o 10 4 0 50.33 44.05 20.59 o -7 5 0 1.03 -2.87 18.19 o -6 5 0 556.68 508.47 34.95 o -5 5 0 464.03 461.54 32.08 o -4 5 0 219.23 205.88 21.07 o -3 5 0 318.79 318.87 22.50 o -2 5 0 91.05 101.20 17.95 o -1 5 0 754.51 728.81 19.46 o 0 5 0 157.23 130.43 9.64 o 1 5 0 104.02 103.12 5.51 o 2 5 0 520.95 506.86 13.23 o 3 5 0 38.79 34.92 5.58 o 4 5 0 1358.86 1356.95 32.32 o 5 5 0 80.68 96.00 8.72 o 6 5 0 50.16 58.10 8.59 o 7 5 0 14.41 10.53 11.01 o 8 5 0 28.44 27.77 15.32 o 9 5 0 509.63 506.55 36.87 o 10 5 0 89.34 70.86 22.98 o -6 6 0 119.02 135.50 25.85 o -5 6 0 518.27 497.45 35.43 o -4 6 0 38.46 42.13 14.84 o -3 6 0 774.48 735.29 40.46 o -2 6 0 3.29 4.79 7.45 o -1 6 0 1.96 1.84 6.41 o 0 6 0 1742.23 1749.05 30.47 o 1 6 0 551.79 553.42 17.59 o 2 6 0 1592.39 1584.87 36.47 o 3 6 0 188.85 212.61 9.24 o 4 6 0 1363.96 1445.23 24.87 o 5 6 0 137.75 153.10 11.83 o 6 6 0 0.91 -2.39 10.05 o 7 6 0 284.70 275.30 24.42 o 8 6 0 148.27 146.51 21.07 o 9 6 0 60.36 67.99 21.07 o -5 7 0 49.99 56.50 21.07 o -4 7 0 86.73 79.48 18.67 o -3 7 0 58.01 70.71 12.86 o -2 7 0 191.07 208.07 16.76 o -1 7 0 1.05 1.09 7.36 o 0 7 0 1634.05 1653.29 32.67 o 1 7 0 70.72 79.95 9.64 o 2 7 0 1090.96 1088.05 25.48 o 3 7 0 69.20 59.32 21.07 o 4 7 0 39.52 39.43 6.67 o 5 7 0 1135.63 1188.81 37.82 o 6 7 0 7.93 16.76 12.45 o 7 7 0 630.54 639.17 35.43 o 8 7 0 91.64 99.59 21.55 o 9 7 0 185.58 156.08 26.33 o -4 8 0 109.41 108.20 24.90 o -3 8 0 139.08 135.06 16.92 o -2 8 0 478.31 480.53 23.19 o -1 8 0 26.21 33.32 11.00 o 0 8 0 487.89 485.93 21.66 o 1 8 0 379.61 392.83 19.63 o 2 8 0 886.20 898.68 25.86 o 3 8 0 620.21 391.84 303.55 o 4 8 0 175.52 179.54 21.07 o 5 8 0 256.06 289.66 26.33 o 7 8 0 261.80 258.54 27.77 o 8 8 0 244.57 246.57 28.25 o -3 9 0 64.58 61.76 21.07 o -2 9 0 278.09 275.12 21.94 o -1 9 0 36.28 31.22 12.85 o 0 9 0 1041.17 1020.98 31.99 o 1 9 0 128.97 132.95 14.72 o 2 9 0 0.69 1.54 9.61 o 3 9 0 62.08 66.15 12.47 o 4 9 0 73.49 79.48 19.15 o 5 9 0 163.35 159.43 22.98 o 6 9 0 2.91 4.79 16.28 o 7 9 0 12.95 16.28 19.15 o -1 10 0 42.66 57.98 15.22 o 0 10 0 46.70 54.70 14.85 o 1 10 0 3.40 0.16 12.27 o 2 10 0 7.93 6.20 11.79 o 3 10 0 35.57 37.82 19.15 o 4 10 0 301.47 313.60 32.56 o 5 10 0 32.97 25.38 21.07 o 6 10 0 2.41 2.39 19.15 o -6 -10 1 139.95 153.69 27.29 o -5 -10 1 5.31 -1.92 17.71 o -4 -10 1 188.53 180.02 27.29 o -3 -10 1 5.46 5.27 17.24 o -2 -10 1 19.59 11.49 12.13 o -1 -10 1 84.91 96.94 16.24 o 0 -10 1 0.22 3.79 13.00 o -7 -9 1 1.73 3.83 18.19 o -6 -9 1 204.45 228.38 26.81 o -5 -9 1 1.82 3.83 15.32 o -4 -9 1 61.95 74.21 18.67 o -3 -9 1 15.31 16.12 10.29 o -2 -9 1 515.92 497.57 23.70 o -1 -9 1 8.91 17.59 9.95 o 0 -9 1 201.02 203.89 17.59 o 1 -9 1 10.39 18.92 12.75 o 2 -9 1 337.24 370.77 24.71 o -8 -8 1 204.44 215.93 27.29 o -7 -8 1 10.26 15.32 16.28 o -5 -8 1 55.40 58.41 16.28 o -4 -8 1 2.16 2.87 7.94 o -3 -8 1 203.65 218.14 15.53 o -2 -8 1 210.60 220.11 15.90 o -1 -8 1 3125.48 3201.23 47.90 o 0 -8 1 55.08 52.18 10.63 o 1 -8 1 26.32 27.19 10.43 o 2 -8 1 627.29 617.12 26.40 o 3 -8 1 40.07 38.30 18.67 o 4 -8 1 203.92 225.03 30.16 o -9 -7 1 15.86 23.94 19.63 o -8 -7 1 394.05 386.38 32.56 o -7 -7 1 245.45 241.78 25.85 o -6 -7 1 15.23 14.84 12.45 o -5 -7 1 723.29 731.32 21.83 o -4 -7 1 154.45 124.11 30.90 o -3 -7 1 188.53 205.55 13.63 o -2 -7 1 363.20 366.06 16.58 o -1 -7 1 196.32 192.25 13.49 o 0 -7 1 1653.98 1701.41 33.51 o 1 -7 1 278.79 297.64 17.43 o 2 -7 1 74.78 86.42 12.35 o 3 -7 1 6.60 8.62 14.36 o 4 -7 1 309.54 272.43 28.25 o 5 -7 1 291.65 265.72 31.12 o -9 -6 1 290.40 281.04 31.60 o -8 -6 1 123.58 117.30 21.07 o -7 -6 1 101.21 105.33 18.67 o -6 -6 1 241.09 263.93 15.53 o -5 -6 1 1738.84 1793.71 30.38 o -4 -6 1 982.28 995.87 22.01 o -3 -6 1 1957.95 2001.13 45.32 o -2 -6 1 734.34 746.38 25.83 o -1 -6 1 55.88 53.63 7.79 o 0 -6 1 608.77 581.27 18.62 o 1 -6 1 552.67 540.87 19.29 o 2 -6 1 12.68 9.74 7.57 o 3 -6 1 501.01 494.10 29.68 o 4 -6 1 54.41 55.54 16.28 o 5 -6 1 847.71 871.86 43.57 o 6 -6 1 81.49 78.04 22.98 o -10 -5 1 265.79 258.54 31.60 o -9 -5 1 140.35 141.24 22.50 o -8 -5 1 118.70 124.48 20.59 o -7 -5 1 2.33 3.35 11.49 o -6 -5 1 6.56 4.68 6.54 o -5 -5 1 479.31 461.07 22.02 o -4 -5 1 77.66 59.37 10.05 o -3 -5 1 569.42 456.28 20.11 o -2 -5 1 886.23 902.34 19.11 o -1 -5 1 42.96 48.63 6.43 o 0 -5 1 898.72 918.02 20.31 o 1 -5 1 144.15 134.88 10.48 o 2 -5 1 507.09 470.99 18.19 o 3 -5 1 876.76 877.61 34.95 o 4 -5 1 3.99 4.31 11.49 o 5 -5 1 661.81 655.45 36.87 o 6 -5 1 150.57 146.03 22.50 o 7 -5 1 346.64 362.92 35.91 o -10 -4 1 70.28 60.33 21.55 o -9 -4 1 79.99 68.94 18.19 o -8 -4 1 4.19 4.31 13.41 o -7 -4 1 133.62 139.80 12.17 o -6 -4 1 328.65 320.78 19.63 o -5 -4 1 351.14 346.16 18.19 o -4 -4 1 477.17 487.88 19.15 o -2 -4 1 674.65 682.77 33.51 o -1 -4 1 375.35 363.68 11.51 o 0 -4 1 47.67 54.70 5.92 o 1 -4 1 6.64 2.39 4.40 o 2 -4 1 262.43 278.61 7.39 o 3 -4 1 1363.38 1324.79 38.78 o 4 -4 1 34.27 37.82 12.45 o 5 -4 1 23.74 41.18 14.36 o 6 -4 1 592.44 569.75 34.95 o 7 -4 1 106.76 102.94 22.02 o 8 -4 1 105.57 108.68 25.85 o -10 -3 1 2.56 -1.92 15.32 o -9 -3 1 95.04 86.66 20.11 o -8 -3 1 44.23 49.27 11.16 o -7 -3 1 794.15 770.41 22.95 o -6 -3 1 168.14 165.66 15.32 o -5 -3 1 0.87 0.00 6.22 o -4 -3 1 1713.50 1806.92 33.04 o -2 -3 1 1184.09 1296.54 24.90 o -1 -3 1 502.19 426.86 67.03 o 0 -3 1 1010.29 1049.97 22.50 o 1 -3 1 6260.45 5666.92 70.77 o 2 -3 1 2309.22 2375.82 92.51 o 3 -3 1 1074.51 989.61 17.79 o 4 -3 1 1.89 2.09 5.17 o 5 -3 1 111.36 111.97 10.09 o 6 -3 1 54.70 83.79 17.24 o 7 -3 1 178.37 151.77 22.50 o 8 -3 1 434.27 407.92 34.95 o -10 -2 1 32.90 26.81 20.11 o -9 -2 1 27.78 17.24 16.28 o -8 -2 1 192.53 199.97 16.06 o -7 -2 1 93.43 103.67 11.16 o -6 -2 1 760.92 822.07 29.21 o -5 -2 1 1038.65 1057.63 28.73 o -4 -2 1 546.97 536.23 18.67 o -3 -2 1 180.52 195.34 10.53 o -2 -2 1 3779.05 3881.48 37.82 o -1 -2 1 4403.02 3312.21 33.51 o 0 -2 1 122.94 101.83 3.69 o 1 -2 1 2800.30 2503.08 163.30 o 2 -2 1 104.92 135.05 6.44 o 3 -2 1 5909.18 6363.99 104.61 o 4 -2 1 20.59 12.66 5.24 o 5 -2 1 91.46 94.22 9.14 o 6 -2 1 37.39 20.22 11.97 o 7 -2 1 220.36 132.91 73.97 o 8 -2 1 62.66 47.88 16.76 o 9 -2 1 328.42 300.20 33.51 o -10 -1 1 379.69 361.96 36.39 o -9 -1 1 449.02 429.70 23.51 o -8 -1 1 190.48 185.43 15.19 o -7 -1 1 6.76 5.20 7.09 o -6 -1 1 2724.41 2908.59 53.14 o -5 -1 1 2300.41 2520.30 44.53 o -4 -1 1 210.61 175.71 11.97 o -3 -1 1 69.86 166.62 10.53 o -2 -1 1 2.27 10.05 3.35 o -1 -1 1 10036.07 9978.28 105.81 o 0 -1 1 13.64 12.79 1.73 o 1 -1 1 72.57 79.62 3.68 o 2 -1 1 36.33 29.21 4.31 o 3 -1 1 26.89 27.13 15.32 o 4 -1 1 3103.78 3318.10 34.33 o 5 -1 1 7.70 12.93 5.76 o 6 -1 1 592.17 627.01 20.14 o 7 -1 1 1125.35 1169.05 29.12 o 8 -1 1 40.21 48.99 11.85 o 9 -1 1 129.07 132.70 16.93 o -9 0 1 139.76 125.53 16.25 o -8 0 1 1485.84 1472.61 35.20 o -7 0 1 224.69 225.50 15.04 o -6 0 1 1573.61 1624.57 30.29 o -5 0 1 106.10 93.36 11.97 o -4 0 1 547.12 550.12 20.59 o -3 0 1 511.17 480.70 16.76 o -2 0 1 439.00 451.49 12.93 o -1 0 1 3565.01 3721.57 30.16 o 1 0 1 9.75 6.54 1.35 o 2 0 1 1894.14 1988.82 17.90 o 3 0 1 4.80 6.02 3.20 o 4 0 1 1216.68 1213.00 20.09 o 5 0 1 1554.95 1625.67 38.06 o 6 0 1 162.14 169.92 11.99 o 7 0 1 2365.08 2317.63 38.40 o 8 0 1 235.97 241.79 17.60 o 9 0 1 307.60 333.52 22.34 o -9 1 1 108.24 106.20 16.25 o -8 1 1 628.23 648.08 25.55 o -7 1 1 170.74 171.47 14.56 o -6 1 1 13.91 16.51 7.43 o -5 1 1 350.07 351.90 20.11 o -4 1 1 198.89 209.23 15.32 o -3 1 1 4126.94 4143.85 50.27 o -2 1 1 845.26 798.13 19.15 o -1 1 1 5985.64 5631.15 360.04 o 0 1 1 10514.77 9253.49 312.40 o 1 1 1 211.36 306.42 8.14 o 2 1 1 3270.87 3576.76 22.55 o 3 1 1 1543.53 1537.28 17.95 o 4 1 1 505.65 485.84 12.53 o 5 1 1 3093.37 3122.40 34.76 o 6 1 1 82.15 81.11 8.78 o 7 1 1 1134.81 1101.20 26.64 o 8 1 1 8.04 6.46 8.80 o 9 1 1 51.30 41.18 16.28 o 10 1 1 100.70 118.26 25.38 o -9 2 1 46.65 47.88 20.11 o -8 2 1 478.98 491.71 34.95 o -7 2 1 539.48 557.00 23.94 o -6 2 1 925.35 641.35 457.48 o -5 2 1 1603.86 1536.68 28.25 o -4 2 1 53.10 60.33 10.05 o -3 2 1 3549.11 3894.88 53.62 o -2 2 1 3008.95 2792.53 223.35 o -1 2 1 74.26 67.44 5.24 o 0 2 1 5785.56 5643.68 165.82 o 1 2 1 3.37 1.17 1.50 o 2 2 1 49.67 48.64 3.68 o 3 2 1 1591.85 1536.37 37.82 o 4 2 1 104.01 107.03 7.13 o 5 2 1 2300.96 2362.55 51.47 o 6 2 1 509.33 538.34 17.02 o 7 2 1 68.76 61.94 9.27 o 8 2 1 215.60 202.05 23.46 o 9 2 1 84.93 81.39 19.63 o 10 2 1 508.06 495.54 39.26 o -8 3 1 59.36 61.76 19.63 o -7 3 1 70.43 79.48 17.71 o -6 3 1 8.97 11.01 12.45 o -5 3 1 1016.63 1028.88 35.43 o -4 3 1 1207.64 1259.89 24.66 o -3 3 1 2.85 0.44 4.02 o -2 3 1 6706.62 6677.68 502.48 o -1 3 1 85.14 103.72 7.45 o 0 3 1 41.68 37.83 2.40 o 1 3 1 1620.99 1755.13 14.23 o 2 3 1 44.58 65.26 4.70 o 3 3 1 5240.07 5477.13 34.26 o 4 3 1 120.60 125.93 7.59 o 5 3 1 660.68 663.18 15.87 o 6 3 1 272.53 284.08 13.34 o 7 3 1 329.20 344.14 15.95 o 8 3 1 412.05 369.14 28.25 o 9 3 1 43.34 41.18 15.80 o 10 3 1 62.42 73.73 20.11 o -8 4 1 10.64 0.48 19.15 o -7 4 1 185.72 178.59 25.38 o -6 4 1 175.86 159.43 22.50 o -5 4 1 383.18 334.19 25.38 o -4 4 1 121.93 133.58 16.28 o -3 4 1 45.48 53.62 11.49 o -2 4 1 535.93 499.19 29.19 o -1 4 1 4853.32 5066.84 216.17 o 0 4 1 1425.37 1486.75 28.01 o 1 4 1 51.88 35.58 13.96 o 2 4 1 54.58 53.60 4.03 o 3 4 1 4510.35 4590.57 85.46 o 4 4 1 409.55 426.22 12.19 o 5 4 1 1.84 1.76 4.49 o 6 4 1 70.37 73.61 8.25 o 7 4 1 137.73 139.80 17.71 o 8 4 1 159.44 150.34 20.11 o 9 4 1 18.81 21.55 16.76 o 10 4 1 134.90 108.68 22.50 o -7 5 1 75.10 70.38 21.07 o -6 5 1 395.71 372.97 31.12 o -5 5 1 227.48 168.05 22.50 o -4 5 1 472.04 550.60 31.60 o -3 5 1 63.98 60.78 11.01 o -2 5 1 1.87 2.83 5.86 o -1 5 1 469.61 414.71 20.11 o 0 5 1 382.98 389.73 13.87 o 1 5 1 3087.32 3050.87 59.60 o 2 5 1 446.50 453.93 10.29 o 3 5 1 1275.37 1300.96 23.70 o 4 5 1 881.13 954.96 18.51 o 5 5 1 38.70 60.30 7.24 o 6 5 1 185.13 211.62 20.59 o 7 5 1 17.88 22.50 13.41 o 8 5 1 20.19 28.25 13.88 o 9 5 1 453.31 415.58 33.04 o 10 5 1 11.02 4.31 18.67 o -6 6 1 201.77 189.12 28.25 o -5 6 1 89.48 75.65 19.63 o -4 6 1 916.11 900.59 40.70 o -3 6 1 2.08 3.75 8.44 o -2 6 1 13.20 9.67 6.93 o -1 6 1 352.89 321.46 15.72 o 0 6 1 165.04 184.04 12.33 o 1 6 1 340.39 306.54 13.68 o 2 6 1 64.05 65.58 5.54 o 3 6 1 175.18 171.36 8.75 o 4 6 1 362.81 368.72 13.68 o 5 6 1 181.92 198.69 18.67 o 6 6 1 39.77 41.65 13.41 o 7 6 1 100.63 91.93 16.28 o 8 6 1 132.36 133.10 21.55 o 9 6 1 240.62 247.05 30.16 o -5 7 1 425.93 424.20 36.39 o -4 7 1 107.80 128.31 22.50 o -3 7 1 288.15 266.58 18.11 o -2 7 1 17.32 15.32 8.46 o -1 7 1 334.21 313.91 17.75 o 0 7 1 419.11 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