#------------------------------------------------------------------------------ #$Date: 2022-10-01 05:02:04 +0300 (Sat, 01 Oct 2022) $ #$Revision: 278296 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/41/2244186.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_2244186 _cell_angle_alpha 90.000 _cell_angle_beta 97.852 _cell_angle_gamma 90.000 _cell_length_a 7.3802 _cell_length_b 8.2491 _cell_length_c 14.5953 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.6999 _cod_data_source_file zl50232sup3.hkl _cod_data_source_block 2 _shelx_title ' ot277_0m_a.res in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 126.28 _shelx_f_squared_multiplier 1.000 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 -11 0 61.09 57.30 8.13 o 2 -11 0 322.25 336.28 19.08 o 3 -11 0 33.71 34.52 7.16 o 0 -10 0 653.53 667.12 32.75 o 1 -10 0 146.20 153.04 10.74 o 2 -10 0 46.45 45.24 6.92 o 3 -10 0 460.69 455.87 18.46 o 4 -10 0 113.51 115.36 12.52 o 5 -10 0 97.98 104.44 12.47 o 1 -9 0 795.89 792.85 20.40 o 2 -9 0 435.47 439.77 15.07 o 3 -9 0 54.40 56.20 6.57 o 4 -9 0 1.13 3.59 4.81 o 5 -9 0 381.87 378.33 20.06 o 6 -9 0 345.80 317.51 18.97 o 0 -8 0 788.44 783.73 25.96 o 1 -8 0 270.32 273.68 10.05 o 2 -8 0 394.63 395.09 12.11 o 3 -8 0 402.24 410.05 16.32 o 4 -8 0 252.65 261.36 12.93 o 5 -8 0 224.22 216.91 14.00 o 6 -8 0 205.65 205.52 14.16 o 7 -8 0 189.84 199.12 15.14 o 1 -7 0 205.86 198.93 7.72 o 2 -7 0 1902.35 1945.34 38.73 o 3 -7 0 147.16 143.44 7.94 o 4 -7 0 716.74 697.62 22.88 o 5 -7 0 116.69 120.25 8.84 o 6 -7 0 73.16 78.80 9.50 o 7 -7 0 204.33 202.57 17.46 o 8 -7 0 538.47 550.17 31.82 o 0 -6 0 590.76 599.71 16.84 o 1 -6 0 335.61 344.77 9.37 o 2 -6 0 226.05 233.23 7.77 o 3 -6 0 953.43 938.02 21.70 o 4 -6 0 1549.93 1501.67 38.76 o 5 -6 0 184.80 194.63 10.27 o 6 -6 0 298.83 302.18 13.95 o 7 -6 0 165.47 177.42 15.80 o 8 -6 0 234.86 246.68 19.79 o 1 -5 0 2214.37 2193.22 38.39 o 2 -5 0 1310.57 1302.05 22.19 o 3 -5 0 33.65 41.81 3.95 o 4 -5 0 16.82 12.76 2.79 o 5 -5 0 281.54 284.76 12.15 o 6 -5 0 0.68 1.25 2.96 o 7 -5 0 723.42 766.16 29.52 o 8 -5 0 422.25 436.69 26.51 o 9 -5 0 94.76 95.86 14.69 o 0 -4 0 6286.65 6255.38 128.23 o 1 -4 0 1026.64 1108.49 20.22 o 2 -4 0 498.90 494.20 9.27 o 3 -4 0 699.04 666.24 15.45 o 4 -4 0 966.97 945.09 20.51 o 5 -4 0 64.35 66.93 4.66 o 6 -4 0 540.93 550.15 17.93 o 7 -4 0 1036.41 1030.26 29.29 o 8 -4 0 2.28 5.94 5.00 o 9 -4 0 282.09 323.11 22.53 o 1 -3 0 1623.33 1607.38 31.43 o 2 -3 0 3342.41 3454.86 54.65 o 3 -3 0 1687.34 1790.47 36.26 o 4 -3 0 1065.83 1047.36 20.82 o 5 -3 0 1172.16 1146.54 22.33 o 6 -3 0 198.34 216.24 9.83 o 7 -3 0 45.86 50.99 6.36 o 8 -3 0 285.70 286.51 14.09 o 9 -3 0 327.34 338.25 19.18 o 10 -3 0 8.54 6.83 11.37 o 0 -2 0 15946.68 14994.86 633.60 o 1 -2 0 3284.97 3522.77 140.27 o 2 -2 0 101.23 124.19 4.79 o 3 -2 0 3415.91 3457.00 60.69 o 4 -2 0 0.37 -0.08 1.12 o 5 -2 0 1959.13 2050.26 35.40 o 6 -2 0 384.31 390.13 13.57 o 7 -2 0 1044.53 1035.59 28.70 o 8 -2 0 401.83 379.60 15.89 o 9 -2 0 360.76 353.83 18.45 o 10 -2 0 435.69 415.96 26.14 o 1 -1 0 1418.56 1514.02 69.44 o 2 -1 0 1114.17 1100.96 46.71 o 3 -1 0 136.56 151.30 5.70 o 4 -1 0 1666.08 1681.01 30.62 o 5 -1 0 1479.14 1429.96 27.22 o 6 -1 0 647.50 653.77 17.33 o 7 -1 0 247.99 238.59 9.92 o 8 -1 0 275.42 273.81 13.52 o 9 -1 0 184.16 164.98 15.94 o 10 -1 0 162.48 141.90 16.79 o 1 0 0 848.26 1015.27 44.85 o 2 0 0 816.91 875.00 42.38 o 3 0 0 140.92 139.11 4.64 o 4 0 0 697.50 708.88 14.85 o 5 0 0 348.65 394.83 10.16 o 6 0 0 2320.47 2216.61 46.13 o 7 0 0 549.53 533.56 15.78 o 8 0 0 0.78 0.71 3.52 o 9 0 0 73.47 74.84 9.21 o 10 0 0 244.97 243.52 20.47 o 1 1 0 1596.03 1742.45 70.68 o 2 1 0 978.79 869.59 47.48 o 3 1 0 139.25 158.59 9.82 o 4 1 0 1621.98 1618.64 30.74 o 5 1 0 1443.27 1351.23 30.14 o 6 1 0 715.63 693.78 17.80 o 7 1 0 304.42 307.90 12.45 o 8 1 0 347.30 343.44 14.42 o 9 1 0 160.40 150.02 12.89 o 10 1 0 148.02 133.96 12.72 o 0 2 0 15473.01 15465.00 636.23 o 1 2 0 2952.81 3100.11 139.80 o 2 2 0 105.12 127.12 7.21 o 3 2 0 3533.90 3562.24 67.48 o 4 2 0 15.62 16.95 2.49 o 5 2 0 1962.83 2088.06 43.10 o 6 2 0 326.18 317.88 11.29 o 7 2 0 1012.54 990.51 28.74 o 8 2 0 402.87 387.65 16.21 o 9 2 0 373.83 378.38 18.91 o 10 2 0 386.20 395.80 30.35 o 1 3 0 1565.25 1550.19 35.33 o 2 3 0 3212.03 3321.28 64.82 o 3 3 0 1768.02 1865.70 37.11 o 4 3 0 1064.05 1010.90 23.37 o 5 3 0 998.50 956.91 24.47 o 6 3 0 154.74 150.53 9.20 o 7 3 0 50.58 55.59 6.91 o 8 3 0 334.32 320.75 14.84 o 9 3 0 380.28 386.44 19.59 o 10 3 0 14.04 19.65 7.84 o 0 4 0 6025.29 5969.74 147.88 o 1 4 0 899.89 954.13 24.22 o 2 4 0 456.37 447.97 9.93 o 3 4 0 858.37 825.15 16.31 o 4 4 0 1103.34 1056.20 21.39 o 5 4 0 61.46 61.04 5.93 o 6 4 0 481.50 510.40 18.14 o 7 4 0 970.12 962.16 29.39 o 8 4 0 2.58 4.82 5.29 o 9 4 0 294.76 319.86 15.69 o 1 5 0 2425.09 2410.11 41.91 o 2 5 0 1114.81 1104.91 21.73 o 3 5 0 48.11 52.81 3.58 o 4 5 0 5.76 5.96 2.12 o 5 5 0 303.64 305.17 11.14 o 6 5 0 4.29 3.78 3.18 o 7 5 0 775.70 788.14 22.71 o 8 5 0 489.95 496.30 19.19 o 9 5 0 110.58 100.40 10.37 o 0 6 0 508.49 520.89 18.84 o 1 6 0 257.47 276.16 9.80 o 2 6 0 220.55 223.58 8.32 o 3 6 0 784.38 766.49 18.80 o 4 6 0 1623.58 1564.78 35.30 o 5 6 0 168.65 165.84 9.91 o 6 6 0 338.89 338.90 13.02 o 7 6 0 145.16 149.32 10.82 o 8 6 0 236.71 229.78 13.77 o 1 7 0 232.10 232.68 8.15 o 2 7 0 2031.46 2038.93 43.10 o 3 7 0 160.73 162.11 8.03 o 4 7 0 802.84 796.69 21.39 o 5 7 0 97.31 98.12 8.15 o 6 7 0 85.11 86.66 9.19 o 7 7 0 178.29 176.53 14.24 o 8 7 0 563.19 560.86 26.04 o 0 8 0 622.18 624.64 24.29 o 1 8 0 325.34 335.12 10.73 o 2 8 0 356.05 349.59 11.70 o 3 8 0 486.56 499.20 18.18 o 4 8 0 245.66 235.31 11.93 o 5 8 0 237.16 231.72 13.45 o 6 8 0 188.69 183.89 13.72 o 7 8 0 179.97 195.97 15.51 o 1 9 0 846.14 841.09 20.85 o 2 9 0 359.12 365.44 14.40 o 3 9 0 48.49 44.34 7.08 o 4 9 0 10.04 10.92 6.74 o 5 9 0 478.30 454.97 26.57 o 6 9 0 367.78 363.21 21.70 o 0 10 0 733.29 733.13 32.91 o 1 10 0 168.54 171.86 12.32 o 2 10 0 57.10 66.52 9.22 o 3 10 0 410.16 418.05 20.42 o 4 10 0 99.66 93.07 14.33 o 5 10 0 98.00 108.59 16.61 o 1 11 0 70.26 70.84 9.93 o 2 11 0 294.02 310.82 18.05 o 3 11 0 37.99 35.96 8.37 o -3 -11 1 247.02 260.58 15.02 o -2 -11 1 81.95 87.01 11.20 o -1 -11 1 146.80 152.72 11.96 o 0 -11 1 0.43 0.29 4.67 o 1 -11 1 239.87 255.93 15.16 o 2 -11 1 157.21 167.55 12.40 o 3 -11 1 121.82 129.38 11.99 o -5 -10 1 189.91 201.15 15.30 o -4 -10 1 386.52 399.74 20.55 o -3 -10 1 56.93 61.85 8.19 o -2 -10 1 381.76 381.38 16.56 o -1 -10 1 407.83 399.23 16.84 o 0 -10 1 350.75 342.28 15.63 o 1 -10 1 156.88 145.92 10.60 o 2 -10 1 584.58 569.87 20.40 o 3 -10 1 245.65 247.46 13.51 o 4 -10 1 45.23 46.68 8.91 o 5 -10 1 198.20 193.27 15.51 o -6 -9 1 316.50 334.59 19.28 o -5 -9 1 56.35 46.58 8.44 o -4 -9 1 219.57 218.86 14.37 o -3 -9 1 152.73 156.58 9.47 o -2 -9 1 115.76 123.31 7.87 o -1 -9 1 128.10 117.33 8.27 o 0 -9 1 522.66 526.71 18.47 o 1 -9 1 216.00 226.62 9.52 o 2 -9 1 54.85 54.46 6.28 o 3 -9 1 2.49 4.76 3.71 o 4 -9 1 148.76 157.89 12.77 o 5 -9 1 263.30 252.29 16.13 o 6 -9 1 196.13 178.89 14.32 o -7 -8 1 457.31 500.95 22.92 o -6 -8 1 90.95 91.13 10.60 o -5 -8 1 259.40 274.70 16.07 o -4 -8 1 621.17 613.40 21.72 o -3 -8 1 411.25 413.14 14.44 o -2 -8 1 573.00 575.97 15.99 o -1 -8 1 698.22 709.75 17.55 o 0 -8 1 93.49 93.32 5.70 o 1 -8 1 744.14 757.11 18.30 o 2 -8 1 1538.51 1523.38 31.71 o 3 -8 1 590.52 598.53 18.23 o 4 -8 1 126.96 133.82 9.65 o 5 -8 1 96.48 95.91 13.89 o 6 -8 1 149.12 147.38 12.78 o 7 -8 1 169.63 171.24 17.95 o -8 -7 1 8.59 9.00 7.86 o -7 -7 1 94.84 104.84 14.40 o -6 -7 1 211.07 204.97 18.98 o -5 -7 1 375.39 364.17 15.04 o -4 -7 1 790.88 760.05 23.01 o -3 -7 1 2455.60 2373.56 51.11 o -2 -7 1 158.41 153.41 7.31 o -1 -7 1 122.44 122.68 6.06 o 0 -7 1 891.67 883.05 17.75 o 1 -7 1 497.80 467.82 12.61 o 2 -7 1 105.68 109.55 6.49 o 3 -7 1 710.93 709.40 18.36 o 4 -7 1 299.94 301.37 11.20 o 5 -7 1 56.34 63.72 7.20 o 6 -7 1 360.26 368.52 17.67 o 7 -7 1 384.81 361.75 23.43 o 8 -7 1 452.38 458.47 28.67 o -9 -6 1 117.49 133.73 19.26 o -8 -6 1 202.89 186.06 17.59 o -7 -6 1 338.19 367.98 23.29 o -6 -6 1 91.17 94.02 8.59 o -5 -6 1 544.65 537.56 18.72 o -4 -6 1 2000.92 2002.24 47.94 o -3 -6 1 223.73 225.19 9.24 o -2 -6 1 370.42 361.64 10.06 o -1 -6 1 469.38 496.06 12.89 o 0 -6 1 116.24 123.82 5.18 o 1 -6 1 1453.87 1500.40 27.41 o 2 -6 1 1620.68 1606.78 28.67 o 3 -6 1 1501.74 1463.65 29.78 o 4 -6 1 316.52 320.56 10.98 o 5 -6 1 428.45 416.70 13.82 o 6 -6 1 59.94 53.85 6.73 o 7 -6 1 125.00 134.75 15.53 o 8 -6 1 254.22 267.30 24.51 o -9 -5 1 294.47 309.34 34.95 o -8 -5 1 331.69 341.62 22.36 o -7 -5 1 270.51 264.60 15.44 o -6 -5 1 799.16 819.03 24.73 o -5 -5 1 268.92 282.11 11.61 o -4 -5 1 735.87 715.49 21.59 o -3 -5 1 1760.34 1743.43 36.73 o -2 -5 1 1268.94 1241.25 25.56 o -1 -5 1 587.35 587.19 13.30 o 0 -5 1 4330.30 4387.65 65.95 o 1 -5 1 1654.03 1668.07 28.82 o 2 -5 1 386.93 391.96 8.42 o 3 -5 1 386.77 377.86 10.41 o 4 -5 1 897.91 907.28 21.00 o 5 -5 1 237.41 210.56 8.89 o 6 -5 1 947.97 921.29 23.90 o 7 -5 1 1087.28 1125.10 38.04 o 8 -5 1 204.09 204.47 17.32 o 9 -5 1 130.33 144.62 17.40 o -9 -4 1 44.75 47.20 8.46 o -8 -4 1 336.39 336.99 17.22 o -7 -4 1 1363.87 1380.88 36.75 o -6 -4 1 26.55 20.17 3.62 o -5 -4 1 1101.26 1114.02 25.76 o -4 -4 1 729.22 731.59 18.44 o -3 -4 1 953.55 1005.53 20.41 o -2 -4 1 640.11 685.75 15.27 o -1 -4 1 640.35 615.18 12.63 o 0 -4 1 475.86 466.42 9.41 o 1 -4 1 2716.85 2831.33 47.36 o 2 -4 1 3630.37 3678.17 56.82 o 3 -4 1 594.59 601.97 12.04 o 4 -4 1 102.64 105.64 4.86 o 5 -4 1 255.23 258.92 8.56 o 6 -4 1 1249.22 1242.89 28.65 o 7 -4 1 179.06 187.20 10.62 o 8 -4 1 471.51 472.51 23.06 o 9 -4 1 79.84 92.13 13.97 o -10 -3 1 154.60 153.72 24.44 o -9 -3 1 701.70 684.35 27.84 o -8 -3 1 49.75 48.10 6.69 o -7 -3 1 785.40 799.78 24.00 o -6 -3 1 1183.39 1181.59 30.39 o -5 -3 1 562.10 552.68 14.61 o -4 -3 1 260.71 275.59 8.88 o -3 -3 1 3410.51 3369.24 60.21 o 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9.59 o -9 -1 1 132.55 136.02 36.58 o -8 -1 1 331.48 323.01 17.21 o -7 -1 1 1014.65 994.34 24.58 o -6 -1 1 2847.89 2815.52 57.17 o -5 -1 1 1777.69 1826.48 36.02 o -4 -1 1 184.95 188.32 6.57 o -3 -1 1 657.47 683.25 16.65 o -2 -1 1 483.80 497.20 27.69 o -1 -1 1 824.00 799.08 38.20 o 0 -1 1 3219.41 3348.11 94.26 o 1 -1 1 10648.39 11026.70 446.01 o 4 -1 1 3111.11 3220.23 54.24 o 5 -1 1 738.55 746.79 17.72 o 6 -1 1 330.50 322.20 9.78 o 7 -1 1 1063.20 1014.97 25.85 o 8 -1 1 17.81 16.25 4.78 o 9 -1 1 189.24 198.42 17.21 o 10 -1 1 534.47 542.54 30.12 o -10 0 1 17.88 17.53 9.35 o -9 0 1 36.11 26.23 6.66 o -8 0 1 128.36 119.82 9.13 o -7 0 1 1709.26 1645.31 36.50 o -6 0 1 156.86 137.55 6.68 o -5 0 1 1996.62 2000.71 41.06 o -4 0 1 810.75 935.68 20.56 o -3 0 1 133.18 160.25 6.00 o -2 0 1 569.72 600.35 30.47 o -1 0 1 1422.00 1626.60 68.83 o 1 0 1 314.62 377.51 19.33 o 2 0 1 164.15 200.12 14.54 o 3 0 1 12.08 14.42 1.81 o 4 0 1 0.72 1.95 1.30 o 5 0 1 3537.92 3489.01 62.18 o 6 0 1 1413.24 1355.13 27.45 o 7 0 1 205.81 199.24 8.93 o 8 0 1 26.47 23.20 4.48 o 9 0 1 42.53 44.28 7.82 o 10 0 1 136.98 115.99 15.35 o -10 1 1 17.93 9.00 6.64 o -9 1 1 139.21 149.88 12.57 o -8 1 1 383.91 382.75 15.56 o -7 1 1 1053.46 1016.42 31.75 o -6 1 1 2903.49 2849.69 57.47 o -5 1 1 1633.61 1610.89 37.73 o -4 1 1 228.57 232.48 7.21 o -3 1 1 661.37 644.82 17.41 o -2 1 1 659.51 644.12 31.24 o -1 1 1 885.81 924.65 38.98 o 0 1 1 2988.57 3102.25 94.10 o 1 1 1 10468.83 10276.04 450.49 o 2 1 1 653.62 638.55 34.49 o 3 1 1 90.21 106.95 4.47 o 4 1 1 2913.51 2907.27 54.17 o 5 1 1 723.31 737.12 16.35 o 6 1 1 345.68 353.65 10.10 o 7 1 1 1193.70 1134.82 26.64 o 8 1 1 7.13 4.36 4.09 o 9 1 1 185.26 191.97 13.85 o 10 1 1 506.42 517.94 23.81 o -10 2 1 117.14 121.75 13.02 o -9 2 1 21.77 23.30 7.04 o -8 2 1 460.15 466.18 19.22 o -7 2 1 249.65 246.88 12.05 o -6 2 1 19.84 18.87 3.97 o -5 2 1 438.13 425.17 12.08 o -4 2 1 2023.37 1964.66 38.89 o -3 2 1 1698.40 1773.59 39.08 o -2 2 1 7401.46 7682.33 154.37 o 0 2 1 2484.76 2388.73 101.14 o 1 2 1 10667.76 11526.83 469.83 o 2 2 1 6679.98 6799.41 135.61 o 3 2 1 1358.58 1390.83 29.37 o 4 2 1 914.79 885.75 18.49 o 5 2 1 700.80 699.10 16.25 o 6 2 1 308.95 294.33 10.84 o 7 2 1 91.36 90.62 7.93 o 8 2 1 360.13 360.44 15.38 o 9 2 1 402.04 419.75 20.52 o 10 2 1 19.84 16.65 7.35 o -10 3 1 206.36 224.35 16.44 o -9 3 1 803.47 810.68 29.43 o -8 3 1 67.88 64.06 7.62 o -7 3 1 725.66 726.02 27.24 o -6 3 1 1090.09 1084.06 30.54 o -5 3 1 536.97 526.78 16.95 o -4 3 1 314.70 328.23 9.57 o -3 3 1 3608.59 3539.83 66.64 o -1 3 1 2214.83 2415.60 51.45 o 0 3 1 4891.21 4978.47 95.93 o 1 3 1 2696.95 2745.43 52.98 o 2 3 1 104.72 95.24 3.98 o 3 3 1 772.03 743.97 19.28 o 4 3 1 1732.83 1733.97 36.53 o 5 3 1 106.18 112.20 6.27 o 6 3 1 603.54 578.05 16.83 o 7 3 1 733.61 728.19 23.50 o 8 3 1 602.43 637.60 22.05 o 9 3 1 257.80 299.67 17.50 o 10 3 1 446.57 482.91 23.35 o -9 4 1 55.90 59.40 8.09 o -8 4 1 343.60 353.31 14.46 o -7 4 1 1337.22 1345.67 33.03 o -6 4 1 26.36 24.78 4.25 o -5 4 1 1090.73 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