#------------------------------------------------------------------------------ #$Date: 2019-01-16 05:23:22 +0200 (Wed, 16 Jan 2019) $ #$Revision: 213110 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242813.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2242813 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.8027 _cell_length_b 13.2843 _cell_length_c 19.0835 _exptl_crystal_F_000 1256.00 _reflns_d_resolution_high 0.8302 _cod_data_source_file rz5245Isup2.hkl _cod_data_source_block I _shelx_title ' cp124135r_0m_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 127.35 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 82.60 93.03 3.98 o 4 0 0 250.07 198.52 8.10 o 6 0 0 710.06 639.35 30.48 o 8 0 0 1529.95 1660.95 73.82 o 10 0 0 1090.26 1053.50 49.44 o 12 0 0 1330.06 1298.64 69.60 o 14 0 0 273.04 343.94 41.28 o 3 1 0 290.49 292.83 7.83 o 4 1 0 7151.31 7029.91 173.72 o 5 1 0 25.78 32.57 3.43 o 6 1 0 219.14 245.70 11.04 o 7 1 0 295.18 274.54 14.35 o 8 1 0 163.99 168.60 11.77 o 9 1 0 1178.12 1153.77 41.66 o 10 1 0 224.75 230.27 19.03 o 11 1 0 1.73 -0.35 14.52 o 12 1 0 24.21 17.63 14.38 o 13 1 0 55.21 52.98 13.66 o 14 1 0 101.48 117.36 16.65 o 0 2 0 451.52 560.64 24.26 o 2 2 0 7267.60 6706.60 286.68 o 3 2 0 37.98 45.34 4.29 o 4 2 0 272.20 250.34 9.03 o 5 2 0 47.52 61.25 5.58 o 6 2 0 1666.01 1709.30 76.03 o 7 2 0 127.73 154.88 18.05 o 8 2 0 2313.38 2269.93 60.81 o 9 2 0 943.62 938.36 40.95 o 10 2 0 224.98 196.52 21.22 o 11 2 0 1490.31 1403.74 43.00 o 12 2 0 561.42 566.41 30.87 o 13 2 0 436.93 413.02 20.62 o 14 2 0 396.68 317.64 24.64 o 1 3 0 88.23 85.03 3.50 o 2 3 0 4638.13 4365.49 186.98 o 3 3 0 4666.77 4699.50 142.68 o 4 3 0 1491.19 1472.78 45.66 o 5 3 0 1716.78 1821.26 56.47 o 6 3 0 2522.33 2495.69 109.91 o 7 3 0 199.02 145.26 19.23 o 8 3 0 336.68 339.00 18.83 o 9 3 0 13.70 11.09 12.33 o 10 3 0 711.15 703.26 28.99 o 11 3 0 1594.34 1611.42 59.43 o 12 3 0 41.41 18.68 12.68 o 13 3 0 83.75 84.95 19.67 o 0 4 0 3541.49 3116.25 133.58 o 1 4 0 0.00 3.25 1.67 o 2 4 0 14427.13 13688.16 413.96 o 3 4 0 4471.22 4644.10 141.16 o 4 4 0 1384.28 1281.20 56.07 o 5 4 0 126.60 144.82 8.89 o 6 4 0 21.92 8.88 9.02 o 7 4 0 120.96 111.78 13.45 o 8 4 0 5.57 12.93 14.53 o 9 4 0 263.46 251.38 52.64 o 10 4 0 65.38 59.92 12.72 o 11 4 0 61.38 50.57 12.57 o 12 4 0 0.29 26.93 23.08 o 13 4 0 785.81 795.69 51.04 o 1 5 0 0.03 4.44 3.73 o 2 5 0 1021.40 875.76 29.07 o 3 5 0 59.27 38.02 6.81 o 4 5 0 790.06 785.52 26.21 o 5 5 0 447.33 476.92 18.36 o 6 5 0 286.18 306.80 25.30 o 7 5 0 208.74 208.62 21.55 o 8 5 0 41.86 58.66 10.94 o 9 5 0 412.31 352.49 20.06 o 10 5 0 52.41 43.34 12.89 o 11 5 0 1095.93 1104.07 43.60 o 12 5 0 0.91 -1.98 12.00 o 13 5 0 0.90 -7.44 10.12 o 0 6 0 2029.51 1810.75 55.69 o 1 6 0 806.08 740.19 23.94 o 2 6 0 2178.16 2168.87 111.99 o 3 6 0 1.84 0.05 4.34 o 4 6 0 2014.10 2198.93 84.39 o 5 6 0 9.66 2.22 7.99 o 6 6 0 275.98 203.94 14.48 o 7 6 0 287.29 288.88 27.88 o 8 6 0 236.97 195.62 21.57 o 9 6 0 26.80 23.80 16.61 o 10 6 0 88.26 112.45 13.70 o 11 6 0 253.04 257.97 19.38 o 12 6 0 166.83 164.73 28.40 o 13 6 0 61.28 26.60 28.40 o 1 7 0 484.25 478.54 21.08 o 2 7 0 0.28 9.26 5.16 o 3 7 0 431.76 427.43 25.37 o 4 7 0 105.14 85.56 9.98 o 5 7 0 18.01 43.42 13.26 o 6 7 0 364.88 363.84 16.43 o 7 7 0 36.11 35.25 25.75 o 8 7 0 7.10 13.38 11.73 o 9 7 0 20.03 29.95 12.72 o 10 7 0 17.61 8.13 12.01 o 11 7 0 171.32 182.73 19.71 o 12 7 0 91.95 103.58 11.11 o 1 8 0 337.81 374.40 30.03 o 2 8 0 291.86 322.19 30.48 o 3 8 0 519.76 447.78 37.58 o 4 8 0 45.66 47.41 11.31 o 5 8 0 808.50 714.32 36.65 o 6 8 0 303.51 299.61 16.00 o 7 8 0 1.99 11.23 12.67 o 8 8 0 3.30 64.06 40.64 o 9 8 0 596.90 554.54 24.14 o 10 8 0 135.56 103.10 16.42 o 11 8 0 285.00 378.22 21.23 o 12 8 0 96.84 83.25 20.94 o 1 9 0 215.59 193.93 16.43 o 2 9 0 862.44 845.44 26.55 o 3 9 0 88.39 49.94 14.19 o 4 9 0 40.87 32.54 13.18 o 5 9 0 627.99 579.95 24.09 o 6 9 0 1.78 -2.81 14.52 o 7 9 0 61.53 41.49 17.38 o 8 9 0 244.89 230.46 20.93 o 9 9 0 278.83 256.44 32.54 o 10 9 0 375.11 345.01 29.42 o 11 9 0 266.05 281.85 26.91 o 0 10 0 734.09 589.12 35.02 o 1 10 0 132.16 187.03 27.81 o 2 10 0 296.87 319.26 23.22 o 3 10 0 12.80 2.69 12.33 o 4 10 0 854.55 672.09 129.58 o 5 10 0 122.67 136.82 14.20 o 6 10 0 194.82 170.32 39.53 o 7 10 0 14.87 2.97 17.31 o 8 10 0 208.94 191.73 22.03 o 9 10 0 2.70 14.20 18.44 o 10 10 0 22.54 31.25 17.40 o 11 10 0 444.78 522.33 43.64 o 1 11 0 339.89 279.31 26.54 o 2 11 0 1958.04 1850.28 46.48 o 3 11 0 242.19 217.92 16.75 o 4 11 0 439.21 433.87 21.57 o 5 11 0 297.67 348.11 24.88 o 6 11 0 230.16 250.75 23.43 o 7 11 0 14.50 6.52 17.54 o 8 11 0 75.93 112.69 19.91 o 9 11 0 524.44 592.28 38.91 o 10 11 0 0.19 -13.17 18.34 o 0 12 0 255.60 295.23 30.92 o 1 12 0 5.33 9.38 12.22 o 2 12 0 2257.59 2161.01 51.77 o 3 12 0 417.38 443.08 24.87 o 4 12 0 159.50 175.29 25.59 o 5 12 0 88.75 106.60 14.27 o 6 12 0 518.77 535.95 28.83 o 7 12 0 2.93 -3.26 17.31 o 8 12 0 304.49 293.66 27.69 o 9 12 0 163.49 141.86 21.45 o 1 13 0 526.41 565.04 22.26 o 2 13 0 7.31 18.45 16.66 o 3 13 0 350.48 337.07 30.22 o 4 13 0 1082.90 1153.87 48.25 o 5 13 0 210.50 285.79 24.44 o 6 13 0 14.70 52.23 17.73 o 7 13 0 163.96 239.35 26.30 o 8 13 0 122.32 92.89 19.68 o 0 14 0 1154.83 1262.26 64.65 o 1 14 0 584.54 634.56 48.67 o 2 14 0 199.76 204.94 17.14 o 3 14 0 78.51 98.37 14.39 o 4 14 0 242.95 337.48 22.54 o 5 14 0 57.51 78.70 19.37 o 6 14 0 37.43 74.86 22.85 o 1 15 0 334.02 360.60 31.80 o 2 15 0 1.82 27.15 12.57 o 3 15 0 277.74 308.63 21.02 o 4 15 0 104.95 113.61 20.42 o 0 16 0 319.72 494.68 44.23 o 1 0 1 12721.19 10672.53 316.49 o 2 0 1 541.19 485.73 19.82 o 3 0 1 38.84 50.42 4.36 o 4 0 1 686.82 688.41 18.07 o 5 0 1 749.40 678.58 18.24 o 6 0 1 1314.54 1257.19 32.63 o 7 0 1 31.65 30.43 8.06 o 8 0 1 8.83 21.19 10.40 o 9 0 1 153.50 186.95 12.19 o 10 0 1 1032.21 1015.22 34.91 o 11 0 1 906.14 837.03 30.27 o 12 0 1 57.83 38.92 13.99 o 13 0 1 503.19 443.43 23.18 o 14 0 1 28.91 50.70 12.96 o -14 1 1 42.54 24.51 11.90 o -13 1 1 109.62 86.31 16.00 o -12 1 1 562.40 527.52 25.44 o -11 1 1 217.23 203.12 16.54 o -10 1 1 450.40 407.91 22.32 o -9 1 1 561.20 599.22 26.91 o -8 1 1 257.63 259.36 14.36 o -7 1 1 516.10 548.47 24.48 o -6 1 1 250.93 279.28 9.57 o -5 1 1 728.01 801.61 20.72 o -4 1 1 337.41 339.38 8.07 o -3 1 1 1964.67 1741.88 43.21 o -2 1 1 14832.87 12976.49 322.61 o -1 1 1 3200.70 2911.19 62.35 o 0 1 1 2611.31 2402.56 51.89 o 1 1 1 3184.95 2917.30 88.44 o 2 1 1 14847.06 13209.79 376.21 o 3 1 1 1981.75 1718.97 77.29 o 4 1 1 336.02 327.96 16.13 o 5 1 1 740.99 801.83 23.21 o 6 1 1 250.46 286.94 11.81 o 7 1 1 518.86 636.22 22.33 o 8 1 1 256.60 265.40 14.09 o 9 1 1 559.97 589.08 31.04 o 10 1 1 454.27 385.09 24.35 o 11 1 1 214.65 209.43 17.17 o 12 1 1 564.12 539.12 25.51 o 13 1 1 109.61 114.82 12.43 o 14 1 1 42.52 59.08 14.42 o -14 2 1 56.54 68.49 17.43 o -13 2 1 16.94 12.84 13.42 o -12 2 1 55.85 66.78 14.26 o -11 2 1 178.29 181.05 24.09 o -10 2 1 203.84 182.95 17.03 o -9 2 1 600.35 620.95 23.61 o -8 2 1 204.83 211.50 16.65 o -7 2 1 2546.29 2599.67 114.64 o -6 2 1 248.20 305.83 30.03 o -5 2 1 7770.24 7718.82 233.42 o -4 2 1 750.42 743.74 30.18 o -3 2 1 9952.77 9060.07 281.58 o -2 2 1 9508.87 8224.36 255.86 o -1 2 1 8302.87 7055.52 222.07 o 0 2 1 1322.37 1256.25 38.18 o 1 2 1 8334.23 7663.76 433.87 o 2 2 1 9531.40 8940.16 361.84 o 3 2 1 9909.16 9813.82 398.07 o 5 2 1 7774.55 7664.13 330.62 o 6 2 1 247.38 313.02 18.79 o 7 2 1 2557.26 2581.34 114.49 o 8 2 1 204.51 223.48 23.39 o 9 2 1 604.67 604.56 24.88 o 10 2 1 201.98 183.21 15.17 o 11 2 1 176.18 149.64 15.72 o 12 2 1 54.97 46.84 15.48 o 13 2 1 16.86 7.49 12.42 o 14 2 1 59.16 49.85 13.26 o -13 3 1 183.20 182.35 16.94 o -12 3 1 382.37 343.75 21.00 o -11 3 1 567.76 568.47 30.78 o -10 3 1 24.51 18.92 12.74 o -9 3 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2405.02 2407.32 73.63 o -1 4 1 4172.13 3900.84 118.10 o 0 4 1 12.92 8.21 1.40 o 1 4 1 4155.08 3884.34 117.94 o 2 4 1 2397.01 2428.83 103.99 o 3 4 1 7213.08 7175.67 309.32 o 4 4 1 24.87 42.46 6.95 o 5 4 1 542.03 592.45 31.07 o 6 4 1 114.34 143.64 17.75 o 7 4 1 293.45 315.93 27.15 o 8 4 1 259.25 241.28 18.86 o 9 4 1 522.55 472.82 42.02 o 10 4 1 512.67 519.88 24.30 o 11 4 1 343.93 366.39 22.68 o 12 4 1 221.01 253.69 39.35 o 13 4 1 86.79 65.18 11.88 o -13 5 1 201.30 211.37 31.34 o -12 5 1 79.08 63.70 12.36 o -11 5 1 195.33 153.45 21.82 o -10 5 1 268.05 237.53 35.97 o -9 5 1 76.58 60.52 11.56 o -8 5 1 82.70 92.94 11.48 o -7 5 1 399.85 383.72 18.84 o -6 5 1 88.41 64.59 8.17 o -5 5 1 1377.90 1438.29 51.33 o -4 5 1 1528.29 1668.10 50.98 o -3 5 1 5117.07 5334.87 230.17 o -2 5 1 474.16 417.58 13.88 o -1 5 1 6226.04 5848.32 176.09 o 0 5 1 262.33 216.49 7.79 o 1 5 1 6197.47 5773.07 175.93 o 2 5 1 471.03 388.75 19.23 o 4 5 1 1540.56 1546.59 73.53 o 5 5 1 1371.17 1345.85 65.39 o 6 5 1 87.72 56.07 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209.61 28.48 o -11 7 1 120.89 123.63 12.24 o -10 7 1 113.84 94.01 15.22 o -9 7 1 302.12 284.17 21.04 o -8 7 1 86.73 54.50 20.97 o -7 7 1 1100.93 1078.48 70.33 o -6 7 1 468.66 424.15 21.04 o -5 7 1 163.65 163.18 9.27 o -4 7 1 67.01 91.58 8.33 o -3 7 1 452.41 448.21 17.91 o -2 7 1 248.32 219.61 11.30 o -1 7 1 29.38 38.79 7.99 o 0 7 1 115.57 104.60 7.88 o 1 7 1 30.08 27.49 7.84 o 2 7 1 248.77 233.13 23.23 o 3 7 1 452.17 427.07 32.25 o 4 7 1 66.31 67.02 16.57 o 5 7 1 162.45 187.34 15.74 o 6 7 1 471.58 458.86 24.45 o 7 7 1 1098.80 1094.40 42.32 o 8 7 1 86.25 108.47 18.74 o 9 7 1 301.55 289.50 21.87 o 10 7 1 115.24 103.34 13.55 o 11 7 1 118.12 89.61 14.13 o 12 7 1 254.95 243.33 22.59 o -12 8 1 52.45 53.33 26.04 o -11 8 1 76.88 98.47 12.40 o -10 8 1 439.32 491.76 22.95 o -9 8 1 839.74 813.58 28.63 o -8 8 1 59.23 68.25 22.98 o -7 8 1 112.93 108.92 15.15 o -6 8 1 37.03 27.47 9.07 o -5 8 1 827.94 755.20 20.70 o -4 8 1 337.57 316.22 14.25 o -3 8 1 484.84 512.99 39.91 o -2 8 1 21.15 17.30 7.31 o -1 8 1 461.69 453.80 65.24 o 0 8 1 65.84 40.54 7.84 o 1 8 1 454.90 412.42 32.25 o 2 8 1 21.26 -1.63 16.87 o 3 8 1 482.99 372.92 40.98 o 4 8 1 336.10 285.57 19.00 o 5 8 1 824.77 756.37 24.00 o 6 8 1 34.54 26.12 13.09 o 7 8 1 116.40 106.45 22.81 o 8 8 1 60.05 75.13 13.25 o 9 8 1 834.25 803.61 53.33 o 10 8 1 439.46 451.54 28.82 o 11 8 1 77.63 77.36 15.16 o 12 8 1 52.33 93.72 19.08 o -11 9 1 36.47 71.78 73.89 o -10 9 1 81.71 75.25 17.52 o -9 9 1 53.00 38.42 26.32 o -8 9 1 321.07 283.63 33.82 o -7 9 1 87.38 81.47 15.67 o -6 9 1 602.93 570.11 21.79 o -5 9 1 218.94 224.06 24.83 o -4 9 1 402.24 366.79 18.90 o -3 9 1 279.29 299.29 16.97 o -2 9 1 366.86 341.90 20.49 o -1 9 1 536.07 493.52 25.53 o 0 9 1 679.39 556.07 25.31 o 1 9 1 542.52 481.84 21.18 o 2 9 1 370.54 338.87 21.31 o 3 9 1 279.77 299.66 24.55 o 4 9 1 403.22 368.23 19.70 o 5 9 1 223.03 228.25 22.10 o 6 9 1 600.02 558.20 32.31 o 7 9 1 89.84 72.10 17.25 o 8 9 1 323.12 307.84 27.71 o 9 9 1 51.35 56.00 23.59 o 10 9 1 82.03 64.93 33.93 o 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