#------------------------------------------------------------------------------ #$Date: 2024-09-04 05:01:42 +0300 (Wed, 04 Sep 2024) $ #$Revision: 294357 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/25/2312597.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_2312597 _cell_angle_alpha 84.255 _cell_angle_beta 88.521 _cell_angle_gamma 87.532 _cell_length_a 4.9317 _cell_length_b 5.4414 _cell_length_c 14.0142 _exptl_crystal_F_000 236.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file op30311sup2.hkl _cod_data_source_block 1 _shelx_title ' 1_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.50 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 0 752.86 774.28 13.74 o 2 0 0 1241.37 1203.57 13.26 o 3 0 0 96.88 82.21 4.26 o 4 0 0 59.14 64.19 4.04 o 5 0 0 793.13 763.91 18.94 o 6 0 0 14.91 14.53 9.51 o -6 1 0 39.03 40.34 6.02 o -5 1 0 715.26 655.99 22.38 o -4 1 0 615.05 620.01 13.61 o -3 1 0 850.90 822.58 11.95 o -2 1 0 2183.36 2153.95 23.63 o -1 1 0 554.70 616.60 12.82 o 0 1 0 5715.16 5562.67 153.25 o 1 1 0 2.74 10.55 2.27 o 2 1 0 445.75 394.99 7.49 o 3 1 0 657.31 628.96 9.13 o 4 1 0 695.05 666.76 12.63 o 5 1 0 328.67 325.69 19.48 o 6 1 0 20.30 41.13 17.21 o -6 2 0 99.50 98.92 11.90 o -5 2 0 213.80 217.35 11.68 o -4 2 0 837.15 785.71 19.61 o -3 2 0 191.20 210.27 8.16 o -2 2 0 331.88 322.98 8.54 o -1 2 0 1457.38 1483.39 20.15 o 0 2 0 224.26 216.84 9.04 o 1 2 0 3336.65 3214.80 46.63 o 2 2 0 675.08 635.31 12.65 o 3 2 0 781.64 781.63 14.47 o 4 2 0 497.42 486.83 12.02 o 5 2 0 35.30 46.17 8.83 o 6 2 0 114.51 113.38 15.06 o -5 3 0 68.60 66.81 8.01 o -4 3 0 429.32 399.56 15.33 o -3 3 0 654.94 627.62 15.57 o -2 3 0 472.39 452.04 12.54 o -1 3 0 1781.69 1695.20 26.17 o 0 3 0 167.63 137.51 7.08 o 1 3 0 898.80 887.73 16.42 o 2 3 0 119.99 122.62 9.60 o 3 3 0 273.62 276.93 10.33 o 4 3 0 285.16 293.64 9.28 o 5 3 0 170.73 169.99 11.13 o -5 4 0 81.13 75.83 12.59 o -4 4 0 40.46 28.99 6.80 o -3 4 0 298.04 295.25 13.23 o -2 4 0 32.82 27.36 6.91 o -1 4 0 737.65 743.05 18.12 o 0 4 0 307.05 299.81 12.70 o 1 4 0 370.75 384.44 12.28 o 2 4 0 354.87 372.54 14.93 o 3 4 0 196.93 213.44 10.60 o 4 4 0 159.70 153.40 8.53 o 5 4 0 166.96 166.88 8.67 o -4 5 0 47.09 57.42 10.54 o -3 5 0 153.68 158.89 10.53 o -2 5 0 145.08 151.13 10.75 o -1 5 0 286.99 300.43 14.39 o 0 5 0 66.90 63.24 12.07 o 1 5 0 337.44 349.78 14.42 o 2 5 0 450.44 472.93 23.30 o 3 5 0 416.11 419.14 15.35 o 4 5 0 152.49 159.36 10.09 o -3 6 0 50.38 45.13 11.05 o -2 6 0 199.73 188.13 17.68 o -1 6 0 44.97 33.37 9.73 o 0 6 0 68.73 64.39 8.76 o 1 6 0 389.10 377.72 21.22 o 2 6 0 297.27 315.41 21.75 o 3 6 0 193.25 192.23 17.75 o 0 7 0 71.36 36.55 12.91 o -3 -6 1 70.46 55.03 11.56 o -2 -6 1 44.27 32.81 10.05 o -1 -6 1 10.46 -0.07 8.32 o 0 -6 1 175.75 183.92 12.19 o 1 -6 1 144.59 155.12 13.27 o 2 -6 1 198.80 183.48 15.17 o 3 -6 1 45.64 65.81 17.48 o -4 -5 1 126.33 132.69 9.38 o -3 -5 1 126.12 134.15 9.96 o -2 -5 1 83.95 88.90 10.84 o -1 -5 1 146.67 156.81 11.00 o 0 -5 1 513.80 509.73 16.63 o 1 -5 1 480.97 447.74 19.92 o 2 -5 1 223.59 212.56 12.31 o 3 -5 1 79.87 80.54 10.89 o 4 -5 1 31.43 29.50 9.23 o -5 -4 1 62.29 79.24 5.98 o -4 -4 1 415.76 427.76 14.63 o -3 -4 1 372.23 401.17 14.81 o -2 -4 1 547.24 575.23 17.74 o -1 -4 1 97.99 102.41 7.30 o 0 -4 1 66.97 56.82 8.07 o 1 -4 1 650.00 635.67 16.79 o 2 -4 1 88.80 82.66 7.88 o 3 -4 1 722.60 735.19 19.23 o 4 -4 1 200.27 217.24 11.27 o 5 -4 1 203.96 194.97 12.86 o -5 -3 1 24.35 31.14 5.40 o -4 -3 1 294.13 289.67 9.37 o -3 -3 1 222.10 230.88 9.43 o -2 -3 1 754.82 777.51 16.60 o -1 -3 1 322.91 303.07 9.91 o 0 -3 1 1613.61 1619.04 24.09 o 1 -3 1 3112.08 3026.82 38.04 o 2 -3 1 513.14 509.51 12.45 o 3 -3 1 537.30 528.68 14.34 o 4 -3 1 17.06 24.66 6.43 o 5 -3 1 173.45 154.40 9.61 o -6 -2 1 46.23 59.97 10.22 o -5 -2 1 140.42 139.34 11.50 o -4 -2 1 535.72 525.17 11.81 o -3 -2 1 1729.15 1680.22 22.74 o -2 -2 1 989.79 963.23 16.46 o -1 -2 1 2046.95 2001.25 34.71 o 0 -2 1 3761.93 3708.38 53.18 o 1 -2 1 445.93 405.28 9.17 o 2 -2 1 1048.51 1089.24 16.33 o 3 -2 1 16.43 11.63 4.59 o 4 -2 1 131.46 124.09 7.38 o 5 -2 1 354.26 336.85 12.63 o 6 -2 1 41.85 42.43 6.77 o -6 -1 1 312.77 303.14 20.22 o -5 -1 1 608.33 614.37 25.80 o -4 -1 1 525.92 528.79 19.18 o -3 -1 1 1036.99 1007.90 15.48 o -2 -1 1 28.23 36.42 2.10 o -1 -1 1 958.04 971.40 23.95 o 0 -1 1 3512.26 3504.06 54.77 o 1 -1 1 417.50 401.93 9.22 o 2 -1 1 2967.76 3005.72 31.52 o 3 -1 1 167.30 146.74 5.60 o 4 -1 1 548.40 539.72 11.21 o 5 -1 1 127.31 114.26 7.16 o 6 -1 1 26.51 39.09 6.32 o -6 0 1 128.98 116.78 13.89 o -5 0 1 298.39 317.47 19.10 o -4 0 1 240.69 255.61 10.44 o -3 0 1 695.50 672.28 12.87 o -2 0 1 2797.01 2870.64 34.82 o -1 0 1 2800.46 2939.71 101.04 o 1 0 1 209.16 186.25 3.66 o 2 0 1 378.06 332.63 5.70 o 3 0 1 1409.52 1371.38 18.18 o 4 0 1 977.98 926.22 14.59 o 5 0 1 65.52 71.89 6.23 o 6 0 1 141.96 164.15 23.18 o -6 1 1 79.41 111.08 14.69 o -5 1 1 312.45 290.84 12.95 o -4 1 1 242.93 249.56 8.06 o -3 1 1 540.29 539.29 10.82 o -2 1 1 2085.61 2146.20 24.94 o -1 1 1 2248.81 2600.73 31.56 o 0 1 1 42.52 43.42 3.95 o 1 1 1 680.34 628.75 9.27 o 2 1 1 357.67 318.11 7.67 o 3 1 1 1431.16 1439.90 17.90 o 4 1 1 758.83 760.86 14.54 o 5 1 1 27.43 34.54 5.17 o 6 1 1 289.13 330.71 34.51 o -6 2 1 176.74 171.39 8.70 o -5 2 1 119.30 126.70 7.78 o -4 2 1 68.10 62.85 5.91 o -3 2 1 438.21 435.55 11.54 o -2 2 1 155.73 155.27 6.95 o -1 2 1 4748.68 5113.98 60.94 o 0 2 1 135.17 119.78 5.63 o 1 2 1 1011.78 948.82 19.78 o 2 2 1 783.73 751.32 12.16 o 3 2 1 411.59 418.86 9.59 o 4 2 1 1106.73 1095.53 16.65 o 5 2 1 118.75 122.07 8.03 o 6 2 1 250.98 238.86 27.54 o -5 3 1 108.37 113.40 9.73 o -4 3 1 111.78 107.12 7.69 o -3 3 1 135.76 154.31 8.88 o -2 3 1 90.55 82.47 7.22 o -1 3 1 2586.62 2606.79 36.12 o 0 3 1 517.66 515.39 12.12 o 1 3 1 1603.66 1599.09 27.38 o 2 3 1 1572.88 1512.80 27.48 o 3 3 1 660.90 672.18 15.31 o 4 3 1 468.90 475.57 15.10 o 5 3 1 39.60 48.55 4.40 o -5 4 1 60.25 36.60 9.29 o -4 4 1 129.05 126.35 11.03 o -3 4 1 178.53 179.51 10.78 o -2 4 1 1277.67 1222.31 24.26 o -1 4 1 466.43 447.75 14.40 o 0 4 1 727.08 749.24 17.05 o 1 4 1 130.34 124.41 8.04 o 2 4 1 235.92 283.09 14.05 o 3 4 1 541.77 564.08 15.72 o 4 4 1 67.34 76.51 6.98 o 5 4 1 182.49 216.09 12.35 o -4 5 1 200.73 188.65 14.39 o -3 5 1 136.32 129.31 10.09 o -2 5 1 654.28 640.98 18.67 o -1 5 1 3.62 7.37 6.45 o 0 5 1 468.80 461.85 19.10 o 1 5 1 117.11 112.94 9.63 o 2 5 1 291.66 313.37 16.99 o 3 5 1 455.42 504.50 16.86 o 4 5 1 23.51 27.29 6.51 o -3 6 1 17.29 16.89 10.62 o -2 6 1 195.72 171.70 16.30 o -1 6 1 138.86 151.17 18.70 o 0 6 1 470.04 471.23 17.47 o 1 6 1 211.38 227.37 14.53 o 2 6 1 32.52 36.58 9.27 o 3 6 1 9.21 7.43 9.83 o 0 7 1 35.88 21.98 12.58 o 1 7 1 75.70 44.14 14.58 o -3 -6 2 110.53 115.15 14.47 o -2 -6 2 29.40 35.42 10.13 o -1 -6 2 172.97 166.86 14.51 o 0 -6 2 101.42 126.17 10.77 o 1 -6 2 199.05 210.66 14.98 o 2 -6 2 173.94 196.16 15.32 o -4 -5 2 0.92 4.00 5.52 o -3 -5 2 439.92 443.79 15.69 o -2 -5 2 450.61 473.74 17.83 o -1 -5 2 678.38 709.00 19.72 o 0 -5 2 586.72 593.29 17.95 o 1 -5 2 49.01 36.86 8.68 o 2 -5 2 70.22 67.84 8.85 o 3 -5 2 108.25 112.08 10.59 o 4 -5 2 70.80 97.82 14.16 o -5 -4 2 315.20 351.74 17.26 o -4 -4 2 152.46 155.46 9.85 o -3 -4 2 626.07 612.24 16.01 o -2 -4 2 179.77 184.46 16.34 o -1 -4 2 281.50 279.76 11.42 o 0 -4 2 625.41 630.66 15.20 o 1 -4 2 231.49 265.13 12.79 o 2 -4 2 458.45 458.30 13.45 o 3 -4 2 89.98 92.90 8.25 o 4 -4 2 99.68 87.84 8.49 o 5 -4 2 68.79 67.37 14.63 o -5 -3 2 318.78 327.02 15.04 o -4 -3 2 464.80 467.62 11.62 o -3 -3 2 128.14 120.53 7.53 o -2 -3 2 75.30 81.40 7.95 o -1 -3 2 964.96 970.64 15.77 o 0 -3 2 1039.08 1070.96 18.58 o 1 -3 2 900.21 813.32 16.50 o 2 -3 2 381.99 368.28 11.11 o 3 -3 2 29.35 36.44 6.39 o 4 -3 2 416.90 408.43 14.41 o 5 -3 2 126.99 125.15 9.30 o -6 -2 2 160.00 157.24 17.49 o -5 -2 2 356.82 338.60 17.04 o -4 -2 2 815.37 812.63 24.38 o -3 -2 2 91.74 97.85 4.71 o -2 -2 2 548.44 500.37 9.33 o -1 -2 2 1019.05 991.94 18.61 o 0 -2 2 2313.23 2147.78 28.13 o 1 -2 2 475.14 413.22 10.07 o 2 -2 2 365.81 345.74 9.09 o 3 -2 2 482.32 448.73 11.57 o 4 -2 2 752.22 740.63 14.90 o 5 -2 2 281.72 276.70 11.68 o 6 -2 2 31.57 26.47 6.90 o -6 -1 2 112.70 96.94 14.22 o -5 -1 2 201.84 229.20 16.04 o -4 -1 2 230.73 242.80 16.66 o -3 -1 2 295.30 265.67 10.67 o -2 -1 2 2248.25 2151.66 23.50 o -1 -1 2 1395.31 1388.90 24.67 o 0 -1 2 3765.04 3833.65 48.24 o 1 -1 2 43.92 52.85 3.92 o 2 -1 2 243.03 204.23 5.99 o 3 -1 2 924.89 907.47 13.29 o 4 -1 2 608.10 586.52 11.64 o 5 -1 2 507.07 507.45 14.54 o 6 -1 2 129.31 114.90 10.66 o -6 0 2 114.41 108.18 13.99 o -5 0 2 189.60 186.28 17.22 o -4 0 2 478.72 461.70 28.22 o -3 0 2 206.11 186.44 9.80 o -2 0 2 423.79 427.78 7.32 o -1 0 2 1390.72 1568.22 21.26 o 0 0 2 1836.34 1936.34 38.98 o 1 0 2 5934.40 5571.84 101.43 o 2 0 2 1816.44 1731.33 20.64 o 3 0 2 1754.50 1743.38 20.55 o 4 0 2 457.26 427.25 10.17 o 5 0 2 119.86 118.84 7.33 o 6 0 2 212.99 228.26 31.89 o -6 1 2 165.85 153.95 17.60 o -5 1 2 98.43 95.30 10.65 o -4 1 2 662.41 636.65 12.01 o -3 1 2 61.15 49.14 4.08 o -2 1 2 1474.91 1674.30 20.20 o -1 1 2 7426.71 8832.01 106.92 o 0 1 2 1369.69 1401.48 19.85 o 2 1 2 54.41 39.83 2.83 o 3 1 2 600.19 583.22 9.51 o 4 1 2 124.48 130.61 6.68 o 5 1 2 41.31 44.19 3.50 o 6 1 2 311.98 336.69 35.60 o -6 2 2 116.75 103.98 16.30 o -5 2 2 191.02 216.72 8.88 o -4 2 2 692.09 669.30 18.26 o -3 2 2 888.65 866.11 21.01 o -2 2 2 1590.80 1781.56 24.42 o -1 2 2 859.40 915.78 15.46 o 0 2 2 116.96 138.20 6.74 o 1 2 2 1033.80 1040.18 17.38 o 2 2 2 599.62 574.67 10.61 o 3 2 2 1737.63 1729.83 21.48 o 4 2 2 358.08 354.82 11.02 o 5 2 2 166.99 164.77 6.01 o 6 2 2 59.37 21.11 16.40 o -5 3 2 97.85 94.08 7.83 o -4 3 2 49.29 57.58 6.42 o -3 3 2 1014.08 1020.93 21.74 o -2 3 2 689.76 734.97 16.45 o -1 3 2 603.92 575.25 13.72 o 0 3 2 1094.10 1059.96 20.40 o 1 3 2 422.95 402.27 11.88 o 2 3 2 1930.43 1873.07 32.32 o 3 3 2 378.00 389.71 12.91 o 4 3 2 15.62 21.55 4.81 o 5 3 2 150.94 150.62 5.74 o -5 4 2 65.10 58.64 9.88 o -4 4 2 105.53 108.85 9.63 o -3 4 2 771.56 718.82 20.94 o -2 4 2 608.50 581.77 16.69 o -1 4 2 164.82 157.40 9.70 o 0 4 2 439.56 418.82 13.27 o 1 4 2 61.97 49.62 6.20 o 2 4 2 627.49 656.30 19.32 o 3 4 2 73.47 71.49 7.90 o 4 4 2 25.77 36.35 7.32 o 5 4 2 198.05 203.47 16.63 o -4 5 2 79.19 67.10 10.42 o -3 5 2 28.71 31.75 7.38 o -2 5 2 165.92 159.53 11.31 o -1 5 2 18.27 29.86 7.30 o 0 5 2 356.99 352.00 14.76 o 1 5 2 354.05 362.35 25.56 o 2 5 2 364.76 355.58 17.98 o 3 5 2 149.51 158.97 10.55 o 4 5 2 108.58 105.10 9.10 o -3 6 2 77.60 71.47 12.38 o -2 6 2 159.47 142.71 14.87 o -1 6 2 83.70 79.07 10.29 o 0 6 2 103.73 105.53 10.61 o 1 6 2 118.36 132.19 13.72 o 2 6 2 275.32 321.71 19.67 o 3 6 2 147.82 148.05 22.46 o 0 7 2 41.38 42.71 12.21 o 1 7 2 56.11 50.58 8.73 o -3 -6 3 182.20 192.09 16.74 o -2 -6 3 11.13 16.10 14.10 o -1 -6 3 199.47 158.23 18.25 o 0 -6 3 125.80 144.43 11.43 o 1 -6 3 107.73 81.75 11.09 o 2 -6 3 102.79 102.84 12.80 o -4 -5 3 202.59 211.27 12.52 o -3 -5 3 228.22 247.82 15.04 o -2 -5 3 45.90 43.86 8.00 o -1 -5 3 63.95 91.29 11.82 o 0 -5 3 78.38 72.98 9.17 o 1 -5 3 537.31 500.01 17.00 o 2 -5 3 180.47 173.88 10.43 o 3 -5 3 211.03 200.28 13.25 o 4 -5 3 31.43 34.66 10.41 o -5 -4 3 90.78 103.47 27.63 o -4 -4 3 407.56 426.72 12.57 o -3 -4 3 89.53 96.97 8.44 o -2 -4 3 427.40 436.88 15.70 o -1 -4 3 219.90 228.71 9.01 o 0 -4 3 373.22 366.94 12.41 o 1 -4 3 818.15 773.25 18.21 o 2 -4 3 24.87 14.45 6.17 o 3 -4 3 359.58 356.47 14.11 o 4 -4 3 80.02 83.47 8.44 o -5 -3 3 55.95 67.02 7.29 o -4 -3 3 360.64 361.84 13.07 o -3 -3 3 156.83 159.63 9.44 o -2 -3 3 593.38 620.93 17.69 o -1 -3 3 715.09 734.19 15.48 o 0 -3 3 207.85 216.34 9.01 o 1 -3 3 346.12 334.07 11.15 o 2 -3 3 455.38 455.66 13.79 o 3 -3 3 687.93 633.45 15.50 o 4 -3 3 586.19 581.11 16.59 o 5 -3 3 145.94 130.95 9.83 o -6 -2 3 201.04 210.03 28.24 o -5 -2 3 20.18 13.35 9.23 o -4 -2 3 78.32 102.34 10.71 o -3 -2 3 201.63 196.05 5.82 o -2 -2 3 787.19 793.10 13.11 o -1 -2 3 5028.43 4951.27 68.80 o 0 -2 3 2006.48 1926.19 28.17 o 1 -2 3 1629.97 1679.95 22.80 o 2 -2 3 1597.58 1621.89 23.39 o 3 -2 3 239.26 251.15 10.16 o 4 -2 3 325.27 325.24 11.14 o 5 -2 3 0.44 -0.48 5.32 o -6 -1 3 88.14 76.11 13.66 o -5 -1 3 328.83 311.29 16.74 o -4 -1 3 430.55 430.31 26.91 o -3 -1 3 1237.15 1167.64 24.13 o -2 -1 3 2973.24 2870.08 32.77 o -1 -1 3 1988.36 1985.41 26.87 o 0 -1 3 426.28 403.76 9.45 o 1 -1 3 261.24 235.40 6.29 o 2 -1 3 826.19 793.60 12.65 o 3 -1 3 1071.23 1061.64 15.51 o 4 -1 3 360.14 349.00 10.04 o 5 -1 3 25.04 24.18 5.57 o 6 -1 3 139.88 143.35 10.88 o -6 0 3 115.62 118.21 14.95 o -5 0 3 958.90 905.79 32.05 o -4 0 3 102.11 108.73 13.51 o -3 0 3 377.84 379.72 16.99 o -2 0 3 1512.15 1686.06 26.09 o -1 0 3 191.63 199.38 6.83 o 0 0 3 2943.57 2987.38 68.10 o 1 0 3 626.69 612.22 15.31 o 2 0 3 2019.41 1955.36 21.55 o 3 0 3 1864.16 1812.21 21.48 o 4 0 3 156.69 157.18 7.46 o 5 0 3 110.62 113.76 8.19 o 6 0 3 35.52 31.46 5.88 o -6 1 3 102.74 97.49 25.89 o -5 1 3 293.33 255.44 8.82 o -4 1 3 18.60 21.07 3.22 o -3 1 3 1314.27 1410.46 42.05 o -2 1 3 3584.05 4194.25 47.20 o -1 1 3 4464.93 5325.47 61.71 o 0 1 3 1321.74 1242.15 21.03 o 1 1 3 354.69 431.17 8.74 o 2 1 3 696.14 672.59 10.99 o 3 1 3 704.08 680.20 11.39 o 4 1 3 472.94 471.08 12.35 o 5 1 3 332.49 335.55 9.68 o 6 1 3 25.48 41.04 18.93 o -5 2 3 97.46 102.68 7.91 o -4 2 3 225.92 242.34 10.04 o -3 2 3 556.60 574.33 13.99 o -2 2 3 589.39 652.93 12.99 o -1 2 3 928.00 1052.48 18.65 o 0 2 3 143.71 127.92 9.12 o 1 2 3 410.82 361.97 9.61 o 2 2 3 1669.86 1669.43 23.28 o 3 2 3 412.16 411.44 9.18 o 4 2 3 271.57 275.38 9.16 o 5 2 3 295.83 292.72 10.35 o 6 2 3 56.83 42.76 17.57 o -5 3 3 78.17 86.14 7.31 o -4 3 3 251.00 265.18 10.72 o -3 3 3 108.67 112.78 7.97 o -2 3 3 468.57 521.86 14.97 o -1 3 3 198.68 190.32 8.86 o 0 3 3 1521.79 1538.15 26.26 o 1 3 3 1047.22 1051.68 20.02 o 2 3 3 1058.05 1046.91 18.99 o 3 3 3 469.20 476.77 11.50 o 4 3 3 111.47 120.87 9.13 o 5 3 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