#------------------------------------------------------------------------------ #$Date: 2018-03-30 05:46:18 +0300 (Fri, 30 Mar 2018) $ #$Revision: 207194 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/91/1549177.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_1549177 _cell_angle_alpha 90.000 _cell_angle_beta 98.278 _cell_angle_gamma 90.000 _cell_length_a 8.5560 _cell_length_b 8.9820 _cell_length_c 22.1300 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.8386 _cod_data_source_file hb4213Isup2.hkl _cod_data_source_block I _shelx_title ' ZY50-14 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 99.43 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 3 0 0 9.44 8.83 0.43 o 4 0 0 347.11 328.07 5.92 o 5 0 0 3.26 3.87 0.34 o 6 0 0 61.19 50.83 1.42 o 7 0 0 888.31 927.15 16.28 o 8 0 0 1873.18 1957.08 33.57 o 9 0 0 1717.20 1662.90 27.61 o 10 0 0 3.27 2.25 0.45 o 1 1 0 124.90 107.45 18.80 o 3 1 0 32.25 30.31 2.15 o 4 1 0 869.46 850.52 48.98 o 5 1 0 65.65 62.29 4.72 o 6 1 0 17.10 20.58 0.63 o 7 1 0 19.39 18.29 1.87 o 8 1 0 81.87 83.04 2.04 o 9 1 0 16.52 14.53 0.53 o 10 1 0 438.93 404.81 39.17 o 0 2 0 2036.14 2298.87 37.94 o 3 2 0 26.50 41.92 3.51 o 4 2 0 344.38 345.07 30.82 o 5 2 0 5.55 5.03 0.68 o 6 2 0 94.26 104.81 11.46 o 7 2 0 29.64 31.86 2.50 o 8 2 0 713.34 648.89 8.77 o 9 2 0 13.92 13.12 0.51 o 1 3 0 563.83 605.42 62.85 o 2 3 0 839.93 901.28 85.43 o 3 3 0 102.20 91.39 13.09 o 4 3 0 836.15 928.34 100.51 o 5 3 0 84.85 91.45 14.14 o 6 3 0 32.74 34.50 7.09 o 7 3 0 9.99 12.99 1.49 o 8 3 0 368.63 379.92 61.40 o 9 3 0 92.69 92.78 15.66 o 0 4 0 28.79 33.85 1.12 o 1 4 0 0.56 0.94 0.23 o 2 4 0 334.12 281.67 23.61 o 3 4 0 293.77 360.13 39.58 o 4 4 0 667.37 703.47 115.45 o 5 4 0 427.48 410.63 68.02 o 6 4 0 2435.88 2491.76 415.54 o 7 4 0 51.92 52.24 9.03 o 8 4 0 117.58 96.85 6.28 o 9 4 0 36.06 41.81 7.24 o 1 5 0 368.83 403.64 7.01 o 2 5 0 306.37 392.77 56.74 o 3 5 0 0.68 0.45 0.32 o 4 5 0 415.88 410.06 101.09 o 5 5 0 6.21 5.97 1.44 o 6 5 0 603.18 602.16 126.56 o 7 5 0 86.22 92.68 20.53 o 8 5 0 57.56 48.76 8.72 o 0 6 0 33.45 29.30 1.19 o 1 6 0 153.85 160.94 8.85 o 2 6 0 5.59 5.08 0.36 o 3 6 0 920.44 988.96 155.16 o 4 6 0 1585.19 1668.00 294.14 o 5 6 0 1766.27 1831.32 398.82 o 6 6 0 41.90 37.53 9.02 o 7 6 0 169.80 164.96 41.02 o 8 6 0 36.74 24.06 5.02 o 1 7 0 1020.89 1037.27 73.63 o 2 7 0 18.27 15.65 6.16 o 3 7 0 174.99 177.96 21.18 o 4 7 0 37.17 38.87 7.65 o 5 7 0 263.65 265.45 61.39 o 6 7 0 77.43 69.70 19.47 o 7 7 0 82.21 54.97 26.08 o 0 8 0 178.70 189.20 4.52 o 1 8 0 182.11 191.49 19.88 o 2 8 0 742.47 732.92 75.65 o 3 8 0 884.96 948.04 118.52 o 4 8 0 80.94 80.32 16.37 o 5 8 0 180.17 174.61 39.84 o 6 8 0 0.33 0.01 0.28 o 1 9 0 129.16 137.66 13.71 o 2 9 0 161.71 155.15 17.48 o 3 9 0 426.63 383.37 63.23 o 4 9 0 36.38 42.04 7.03 o 5 9 0 14.45 14.35 3.22 o 0 10 0 435.54 389.80 9.04 o 1 10 0 20.80 17.30 1.45 o 2 10 0 12.35 12.49 0.87 o 3 10 0 57.27 64.09 10.21 o -10 1 1 675.78 649.25 14.63 o -9 1 1 497.57 501.98 23.01 o -8 1 1 12.40 11.12 0.44 o -7 1 1 226.57 245.40 7.21 o -6 1 1 7.66 5.93 0.48 o -5 1 1 56.88 60.77 2.03 o -4 1 1 315.37 312.67 26.34 o -3 1 1 1319.92 1315.17 93.86 o 0 1 1 238.51 202.17 24.53 o 1 1 1 615.23 679.24 33.98 o 2 1 1 12.69 17.54 2.74 o 3 1 1 134.85 113.35 8.53 o 4 1 1 4.36 4.31 0.43 o 5 1 1 464.77 482.54 20.45 o 6 1 1 145.36 145.42 3.47 o 7 1 1 99.41 96.86 1.80 o 8 1 1 10.86 9.58 0.43 o 9 1 1 180.41 171.32 8.87 o -9 2 1 173.79 157.44 13.02 o -8 2 1 418.88 400.21 31.72 o -7 2 1 0.53 0.61 0.22 o -6 2 1 103.18 100.87 9.62 o -5 2 1 581.47 594.67 56.31 o -4 2 1 646.69 669.48 79.75 o -3 2 1 702.77 685.52 78.76 o -1 2 1 1684.06 1760.16 182.45 o 0 2 1 24.95 36.14 3.22 o 3 2 1 301.05 291.44 31.57 o 4 2 1 1353.80 1368.20 124.66 o 5 2 1 510.67 504.29 51.89 o 6 2 1 51.13 46.08 3.24 o 7 2 1 1653.82 1692.04 167.22 o 8 2 1 510.33 534.68 53.43 o 9 2 1 3.80 4.32 0.36 o -9 3 1 0.73 1.75 0.25 o -8 3 1 77.82 75.35 13.13 o -7 3 1 64.26 62.60 7.13 o -6 3 1 495.50 488.42 82.98 o -5 3 1 6.23 2.48 0.39 o -4 3 1 46.60 56.01 7.87 o -3 3 1 8.40 19.52 1.06 o -2 3 1 230.64 262.57 49.70 o -1 3 1 3883.62 4201.37 525.79 o 0 3 1 14.58 18.24 0.84 o 1 3 1 192.99 206.05 6.17 o 2 3 1 2061.08 2339.20 196.87 o 3 3 1 672.78 771.59 95.83 o 4 3 1 516.62 562.91 64.37 o 5 3 1 10.34 13.55 1.27 o 6 3 1 306.36 299.09 39.11 o 7 3 1 1009.55 1023.57 101.63 o 8 3 1 5.53 4.52 0.99 o 9 3 1 0.01 0.36 0.27 o -9 4 1 196.31 185.97 32.97 o -8 4 1 34.92 33.23 6.59 o -7 4 1 226.78 206.27 37.45 o -6 4 1 463.46 431.74 79.30 o -5 4 1 1.74 1.95 0.73 o -4 4 1 91.27 98.89 17.69 o -3 4 1 16.26 24.20 3.64 o -2 4 1 215.86 247.57 32.87 o -1 4 1 1126.88 1154.24 164.75 o 0 4 1 4.57 2.94 0.46 o 1 4 1 807.80 881.06 16.10 o 2 4 1 944.93 1015.20 87.93 o 3 4 1 5526.05 6555.68 825.59 o 4 4 1 723.03 665.73 36.16 o 5 4 1 1961.57 2007.09 260.82 o 6 4 1 3319.51 3465.60 511.89 o 7 4 1 28.01 23.18 3.14 o 8 4 1 31.01 27.88 4.18 o 9 4 1 28.27 25.81 5.16 o -8 5 1 27.66 29.93 5.28 o -7 5 1 49.83 40.31 9.98 o -6 5 1 277.37 219.11 66.82 o -5 5 1 23.11 25.44 5.47 o -4 5 1 1112.01 1077.63 231.24 o -3 5 1 136.34 166.89 23.81 o -2 5 1 4.05 10.49 1.25 o -1 5 1 11.34 15.04 1.46 o 0 5 1 482.92 492.77 22.25 o 1 5 1 825.10 886.38 11.69 o 2 5 1 1982.04 2112.56 178.16 o 3 5 1 4.96 8.24 0.52 o 4 5 1 1101.93 1156.61 158.12 o 5 5 1 166.02 169.48 27.69 o 6 5 1 52.51 49.68 10.22 o 7 5 1 104.06 96.81 20.53 o 8 5 1 18.65 22.87 3.51 o -8 6 1 4.45 5.25 1.25 o -7 6 1 63.63 64.60 15.67 o -6 6 1 73.98 75.68 19.15 o -5 6 1 194.04 214.78 47.20 o -4 6 1 2665.79 3008.26 373.98 o -3 6 1 50.66 55.49 12.83 o -2 6 1 48.17 51.07 5.02 o -1 6 1 29.40 24.67 1.94 o 0 6 1 37.71 35.41 0.89 o 1 6 1 343.84 340.77 10.24 o 2 6 1 97.47 90.78 5.21 o 3 6 1 38.06 46.48 8.08 o 4 6 1 3026.93 3127.38 511.56 o 5 6 1 84.79 88.31 26.43 o 6 6 1 6.41 8.03 1.29 o 7 6 1 250.39 230.37 46.34 o 8 6 1 28.15 24.44 6.57 o -7 7 1 18.61 25.26 6.76 o -6 7 1 160.12 142.16 35.52 o -5 7 1 334.10 323.89 88.74 o -4 7 1 169.33 167.05 33.33 o -3 7 1 36.90 38.30 6.93 o -2 7 1 0.47 0.25 0.29 o -1 7 1 6.05 3.72 0.40 o 0 7 1 10.11 12.14 0.57 o 1 7 1 40.51 41.27 2.89 o 2 7 1 184.91 201.95 14.43 o 3 7 1 95.87 113.09 16.62 o 4 7 1 129.84 112.96 17.97 o 5 7 1 438.74 460.03 95.56 o 6 7 1 159.38 155.74 38.41 o 7 7 1 11.13 5.48 1.58 o -6 8 1 0.11 0.21 0.46 o -5 8 1 20.57 16.78 4.13 o -4 8 1 4.53 6.54 2.15 o -3 8 1 2553.41 2652.16 393.27 o -2 8 1 1981.70 1992.93 268.07 o -1 8 1 15.19 14.96 0.57 o 0 8 1 205.62 223.58 12.30 o 1 8 1 616.70 595.42 20.03 o 2 8 1 14.10 12.38 1.02 o 3 8 1 321.27 336.98 45.58 o 4 8 1 102.87 93.10 20.05 o 5 8 1 123.54 115.51 21.85 o 6 8 1 3.54 3.26 0.38 o -5 9 1 8.46 6.77 2.26 o -4 9 1 281.03 264.67 74.87 o -3 9 1 35.62 33.97 7.19 o -2 9 1 22.57 18.65 4.13 o -1 9 1 706.90 721.20 61.88 o 0 9 1 4.17 5.61 0.49 o 1 9 1 13.50 10.88 0.64 o 2 9 1 173.23 172.23 7.02 o 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2 44.13 50.91 14.29 o -3 5 2 535.13 628.59 66.72 o -2 5 2 986.85 1032.33 208.49 o -1 5 2 277.18 328.05 46.28 o 0 5 2 540.89 583.14 26.25 o 1 5 2 167.60 169.22 4.26 o 2 5 2 153.08 172.35 5.02 o 3 5 2 819.16 848.34 102.10 o 4 5 2 95.09 113.84 10.43 o 5 5 2 309.46 327.77 51.97 o 6 5 2 880.89 877.16 160.64 o 7 5 2 0.89 1.29 0.30 o 8 5 2 96.28 84.47 12.51 o -8 6 2 10.98 12.73 2.80 o -7 6 2 7.82 4.44 1.49 o -6 6 2 6.84 8.30 3.00 o -5 6 2 274.70 287.30 73.34 o -4 6 2 746.64 820.77 180.36 o -3 6 2 19.03 18.35 4.40 o -2 6 2 267.88 293.35 48.11 o -1 6 2 646.09 690.33 86.21 o 0 6 2 104.01 113.52 2.21 o 1 6 2 46.46 55.98 1.27 o 2 6 2 3.30 2.18 0.35 o 3 6 2 308.28 357.09 36.40 o 4 6 2 1414.43 1424.27 259.04 o 5 6 2 1530.12 1538.50 272.57 o 6 6 2 10.84 10.02 2.35 o 7 6 2 85.28 82.07 16.35 o 8 6 2 10.41 8.24 1.59 o -7 7 2 69.26 61.30 20.17 o -6 7 2 242.33 224.15 55.43 o -5 7 2 767.27 742.65 193.05 o -4 7 2 7.78 10.13 3.35 o -3 7 2 8.49 10.25 2.45 o -2 7 2 827.24 893.91 104.31 o -1 7 2 14.07 12.61 0.52 o 0 7 2 369.81 351.69 29.56 o 1 7 2 0.55 0.59 0.34 o 2 7 2 518.28 530.49 33.61 o 3 7 2 1687.11 1800.16 141.84 o 4 7 2 102.08 102.25 12.27 o 5 7 2 670.81 706.58 131.30 o 6 7 2 165.65 154.03 33.26 o 7 7 2 4.94 6.83 1.32 o -6 8 2 3.55 2.22 0.81 o -5 8 2 31.86 30.71 8.70 o -4 8 2 6.32 4.66 0.36 o -3 8 2 885.69 895.17 197.59 o -2 8 2 49.38 54.60 3.94 o -1 8 2 26.14 22.03 2.83 o 0 8 2 22.11 21.05 1.31 o 1 8 2 24.74 26.67 0.91 o 2 8 2 67.59 62.61 2.35 o 3 8 2 105.23 118.88 12.75 o 4 8 2 182.64 192.91 28.45 o 5 8 2 9.82 11.16 2.39 o 6 8 2 69.21 59.29 13.65 o -5 9 2 10.55 11.77 4.56 o -4 9 2 130.20 119.13 40.95 o -3 9 2 169.63 157.54 30.91 o -2 9 2 96.22 76.65 23.45 o -1 9 2 446.31 416.75 46.63 o 0 9 2 363.61 377.79 17.00 o 1 9 2 44.32 40.16 1.06 o 2 9 2 213.21 220.37 11.58 o 3 9 2 215.02 204.88 23.53 o 4 9 2 28.19 27.80 4.05 o 5 9 2 14.84 9.70 2.56 o -3 10 2 7.08 2.05 0.87 o -2 10 2 276.84 286.25 47.82 o -1 10 2 1172.67 1169.65 143.61 o 0 10 2 105.39 106.15 6.31 o 1 10 2 128.19 120.15 2.34 o 2 10 2 116.73 102.38 5.40 o 3 10 2 6.02 7.01 1.77 o -10 1 3 10.00 7.68 0.37 o -9 1 3 3.13 2.59 0.33 o -8 1 3 36.96 33.04 1.77 o -7 1 3 24.88 23.09 1.67 o -6 1 3 73.75 64.79 3.96 o -5 1 3 132.46 137.21 9.44 o -4 1 3 929.63 883.08 93.45 o -3 1 3 750.09 650.18 72.04 o -2 1 3 609.29 455.94 82.16 o 0 1 3 34.85 16.22 2.15 o 3 1 3 77.38 74.75 4.67 o 4 1 3 1010.75 1110.95 49.15 o 5 1 3 823.60 863.59 34.91 o 6 1 3 50.86 52.01 3.39 o 7 1 3 1058.52 1107.89 17.52 o 8 1 3 3.00 2.68 0.35 o 9 1 3 403.16 392.33 14.36 o -10 2 3 41.32 37.45 3.89 o -9 2 3 5.92 4.29 0.32 o -8 2 3 41.10 38.57 4.45 o -7 2 3 414.71 406.48 45.57 o -6 2 3 1777.46 1684.38 251.01 o -5 2 3 0.92 1.12 0.17 o -4 2 3 385.60 335.79 48.51 o -3 2 3 2308.16 2004.10 426.34 o -2 2 3 4.13 9.36 2.01 o -1 2 3 92.78 49.42 10.41 o 0 2 3 518.89 578.80 78.17 o 1 2 3 1370.26 1669.20 86.15 o 2 2 3 9.06 7.83 1.66 o 3 2 3 115.33 139.12 11.08 o 4 2 3 0.73 0.79 0.42 o 5 2 3 285.93 314.75 16.42 o 6 2 3 665.02 695.64 48.21 o 7 2 3 1399.77 1438.40 85.16 o 8 2 3 222.92 227.20 10.45 o 9 2 3 0.16 0.37 0.34 o -9 3 3 17.13 13.74 2.16 o -8 3 3 5.09 5.97 0.36 o -7 3 3 375.42 363.71 52.64 o -6 3 3 7.76 5.66 0.83 o -5 3 3 97.42 104.29 19.46 o -4 3 3 4.75 7.75 0.47 o -3 3 3 1498.78 1460.36 265.54 o -2 3 3 355.40 347.95 64.49 o -1 3 3 545.69 527.51 81.69 o 0 3 3 1.58 1.27 0.22 o 1 3 3 3197.10 3146.15 40.32 o 2 3 3 1226.36 1461.38 17.61 o 3 3 3 370.01 372.79 21.20 o 4 3 3 484.52 507.85 50.90 o 5 3 3 550.65 205.00 277.84 o 6 3 3 33.62 32.82 2.75 o 7 3 3 387.56 417.96 46.79 o 8 3 3 366.51 366.13 26.26 o 9 3 3 164.09 140.48 18.85 o -9 4 3 6.21 4.34 0.97 o -8 4 3 448.04 411.50 77.38 o -7 4 3 203.70 197.49 36.14 o -6 4 3 135.89 122.44 24.21 o -5 4 3 0.00 1.15 0.76 o -4 4 3 94.04 96.71 17.75 o -3 4 3 376.48 377.73 62.37 o -2 4 3 146.97 144.11 10.76 o -1 4 3 278.51 290.71 47.24 o 0 4 3 34.66 31.04 2.19 o 1 4 3 396.80 451.09 30.15 o 2 4 3 1143.18 1387.41 35.72 o 3 4 3 3214.35 3566.33 190.79 o 4 4 3 986.33 1097.79 111.26 o 5 4 3 0.00 -0.10 0.31 o 6 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