#------------------------------------------------------------------------------ #$Date: 2021-07-06 11:01:45 +0300 (Tue, 06 Jul 2021) $ #$Revision: 267286 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/39/1563970.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_1563970 _cell_angle_alpha 90.000 _cell_angle_beta 91.356 _cell_angle_gamma 90.000 _cell_length_a 21.2949 _cell_length_b 7.2200 _cell_length_c 20.5173 _exptl_crystal_F_000 1656.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file comp2_pb_2677.fcf _cod_data_source_block pb_2677 _shelx_title ' pb_2676.ins in Cc New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 541.47 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 20969.58 21968.52 255.21 o 6 0 0 18968.73 19718.02 267.01 o 8 0 0 283.17 299.18 31.44 o 10 0 0 5057.96 4725.28 205.51 o 12 0 0 5056.49 4531.98 266.75 o 14 0 0 15800.83 16538.95 584.84 o 16 0 0 1935.43 2045.24 208.22 o 18 0 0 355.51 295.03 86.82 o 20 0 0 35.26 68.46 54.68 o 22 0 0 78.91 91.35 46.20 o 24 0 0 1194.35 1299.42 214.78 o 3 1 0 4725.55 5365.05 123.10 o 5 1 0 9831.41 9738.46 168.64 o 7 1 0 27984.41 27409.17 270.18 o 9 1 0 13546.00 13084.60 218.44 o 11 1 0 3442.90 3329.75 108.38 o 13 1 0 180.33 213.16 29.73 o 15 1 0 2997.15 3304.81 116.21 o 17 1 0 200.86 148.71 26.27 o 19 1 0 353.65 329.96 65.77 o 21 1 0 4447.94 4436.22 365.99 o 23 1 0 1994.28 1824.36 244.09 o 25 1 0 142.39 137.68 85.13 o 2 2 0 128285.05 126765.38 1917.48 o 4 2 0 2186.79 2432.44 117.22 o 6 2 0 2368.31 2495.56 111.42 o 8 2 0 272.66 264.46 38.75 o 10 2 0 6020.51 5940.35 182.91 o 12 2 0 8794.12 8159.63 363.98 o 14 2 0 9798.14 9468.61 270.46 o 16 2 0 5563.41 5623.59 247.92 o 18 2 0 814.18 815.41 97.56 o 20 2 0 130.60 67.05 69.46 o 22 2 0 652.65 777.18 169.66 o 24 2 0 249.83 309.14 113.11 o 1 3 0 19714.40 21984.80 452.61 o 3 3 0 162.45 157.83 36.15 o 5 3 0 6167.72 6620.10 268.48 o 7 3 0 91.45 82.46 32.65 o 9 3 0 1411.31 1348.21 97.04 o 11 3 0 1092.45 1137.99 127.70 o 13 3 0 9.97 0.00 34.38 o 15 3 0 739.95 773.31 58.00 o 17 3 0 49.85 29.65 29.68 o 19 3 0 1080.83 1178.14 109.39 o 21 3 0 237.78 229.32 73.14 o 23 3 0 264.94 231.02 96.02 o 0 4 0 8268.08 8999.19 255.09 o 2 4 0 556.74 669.41 71.35 o 4 4 0 1356.33 1491.89 123.70 o 6 4 0 2316.78 2076.14 162.98 o 8 4 0 4064.00 4222.01 255.49 o 10 4 0 318.02 328.54 45.42 o 12 4 0 476.08 324.78 79.78 o 14 4 0 3.45 0.00 29.60 o 16 4 0 642.06 818.16 128.94 o 18 4 0 58.57 0.00 49.65 o 20 4 0 8.14 68.65 81.30 o 22 4 0 85.65 17.29 67.46 o 1 5 0 121.37 153.25 37.11 o 3 5 0 6072.15 6515.37 268.27 o 5 5 0 4936.88 4886.52 255.21 o 7 5 0 8011.09 8401.14 371.57 o 9 5 0 7853.91 8269.44 449.48 o 11 5 0 5801.55 6354.52 394.20 o 13 5 0 326.66 394.31 65.77 o 15 5 0 1360.39 1075.53 166.51 o 17 5 0 332.98 291.95 85.11 o 19 5 0 83.37 146.08 70.56 o 21 5 0 11.29 221.27 110.14 o 0 6 0 3754.11 4120.03 179.98 o 2 6 0 3127.22 3123.47 105.11 o 4 6 0 87.40 99.06 38.09 o 6 6 0 878.30 935.68 162.19 o 8 6 0 145.63 64.33 46.94 o 10 6 0 1284.07 1536.81 211.06 o 12 6 0 72.64 33.61 28.32 o 14 6 0 115.07 75.34 40.52 o 16 6 0 1801.87 1800.71 235.59 o 18 6 0 612.41 548.69 132.46 o 3 7 0 3911.90 3813.85 346.39 o 5 7 0 5910.52 5829.24 439.55 o 7 7 0 7013.75 6824.71 328.62 o 9 7 0 6502.15 7313.90 339.47 o 11 7 0 1815.32 1708.58 162.51 o 13 7 0 102.12 88.85 56.30 o 15 7 0 117.75 173.48 85.61 o 0 8 0 1625.07 1830.31 261.56 o 2 8 0 1717.83 1776.58 181.00 o 4 8 0 1037.07 1002.12 136.69 o 6 8 0 44.13 48.54 37.48 o 8 8 0 133.73 142.43 59.70 o 10 8 0 12.40 0.00 41.35 o -25 1 1 537.66 504.39 133.17 o -23 1 1 417.01 392.06 122.98 o -21 1 1 2.35 91.81 78.52 o -19 1 1 233.61 216.31 62.16 o -17 1 1 800.20 781.37 52.50 o -15 1 1 154.26 118.18 25.32 o -13 1 1 4178.50 4645.47 133.16 o -11 1 1 4541.61 4993.38 133.99 o -9 1 1 1521.94 1201.94 48.20 o -7 1 1 26072.38 26617.05 514.71 o -5 1 1 22712.82 22528.77 225.56 o -3 1 1 11081.45 12134.37 187.38 o -1 1 1 1127.75 1027.89 62.08 o 1 1 1 22844.06 21816.71 280.94 o 3 1 1 37130.71 38206.34 477.68 o 5 1 1 37637.64 38360.88 418.57 o 7 1 1 122.95 191.74 14.13 o 9 1 1 9562.59 9834.00 228.89 o 11 1 1 1851.91 1782.96 83.56 o 13 1 1 9336.89 9874.15 211.81 o 15 1 1 943.82 948.55 64.91 o 17 1 1 50.06 66.25 17.34 o 19 1 1 352.44 470.68 114.30 o 21 1 1 83.78 20.86 29.51 o 23 1 1 585.22 531.11 149.91 o 25 1 1 335.21 230.90 98.43 o -24 2 1 2564.31 2717.62 310.77 o -22 2 1 2848.47 3141.07 319.55 o -20 2 1 402.85 374.74 103.84 o -18 2 1 770.53 599.52 71.56 o -16 2 1 2094.61 1839.40 116.19 o -14 2 1 364.93 422.00 95.24 o -12 2 1 28182.04 26277.02 761.38 o -10 2 1 4652.62 3850.86 105.14 o -8 2 1 7521.74 6786.35 307.63 o -6 2 1 38.95 71.05 37.88 o -4 2 1 4569.48 5008.77 207.01 o 0 2 1 4076.11 4148.29 110.86 o 2 2 1 293191.66 276758.06 4467.99 o 4 2 1 21534.89 21594.81 288.67 o 6 2 1 34.29 28.36 15.78 o 8 2 1 5092.15 4754.77 225.99 o 10 2 1 1047.57 973.79 55.09 o 12 2 1 1159.44 1050.01 59.36 o 14 2 1 5514.94 5420.14 353.28 o 16 2 1 3075.22 3027.85 154.16 o 18 2 1 1438.38 1506.93 127.67 o 20 2 1 1114.47 1187.06 187.94 o 22 2 1 645.00 695.42 154.93 o 24 2 1 308.55 571.82 149.04 o -23 3 1 57.58 0.00 53.11 o -21 3 1 62.51 44.02 44.16 o -19 3 1 2797.27 3165.20 303.23 o -17 3 1 600.43 668.29 81.63 o -15 3 1 1311.51 1356.21 73.98 o -13 3 1 7341.16 7582.14 206.68 o -11 3 1 2598.66 2678.18 106.59 o -9 3 1 2364.60 2541.78 118.35 o -7 3 1 6253.54 5928.22 249.37 o -5 3 1 31143.37 31851.60 715.01 o -3 3 1 61016.18 59827.75 1075.19 o -1 3 1 25678.00 24557.74 418.25 o 1 3 1 3417.73 3185.24 127.84 o 3 3 1 3286.70 3447.37 161.02 o 5 3 1 12159.46 11548.51 256.67 o 7 3 1 6163.97 6051.46 298.60 o 9 3 1 15045.40 14277.38 485.55 o 11 3 1 23458.42 23223.06 669.00 o 13 3 1 9230.81 8764.46 408.22 o 15 3 1 5630.54 5694.98 306.04 o 17 3 1 65.74 114.54 36.43 o 19 3 1 61.73 70.95 36.27 o 21 3 1 15.79 0.00 50.36 o 23 3 1 496.90 643.90 163.15 o -22 4 1 1921.70 2082.45 277.84 o -20 4 1 1227.19 1372.22 215.93 o -18 4 1 286.29 334.40 79.52 o -16 4 1 3.71 0.00 40.13 o -14 4 1 1477.94 1550.99 104.76 o -12 4 1 2046.43 2034.40 106.09 o -10 4 1 7817.09 7772.71 223.87 o -8 4 1 4608.78 4735.93 149.15 o -6 4 1 6959.52 6728.12 155.99 o -4 4 1 980.59 862.34 96.01 o -2 4 1 1132.79 1198.30 72.17 o 0 4 1 19393.26 19798.89 405.60 o 2 4 1 42305.71 41967.32 791.38 o 4 4 1 78226.84 75835.37 1342.37 o 6 4 1 13416.73 13670.65 524.26 o 8 4 1 4431.43 4811.82 301.23 o 10 4 1 710.42 634.53 111.28 o 12 4 1 3854.69 3993.40 282.59 o 14 4 1 30.64 64.93 42.74 o 16 4 1 106.96 86.76 58.71 o 18 4 1 1936.98 2085.28 211.05 o 20 4 1 1932.57 1846.57 248.60 o 22 4 1 452.09 459.13 129.06 o -21 5 1 328.44 435.50 135.98 o -19 5 1 780.50 946.16 157.13 o -17 5 1 2715.82 2821.04 270.63 o -15 5 1 2134.74 2523.81 252.80 o -13 5 1 909.01 881.31 134.64 o -11 5 1 1896.98 1734.86 124.10 o -9 5 1 43.71 3.37 28.49 o -7 5 1 1706.14 1580.18 255.69 o -5 5 1 4353.65 4208.40 241.17 o -3 5 1 3314.74 3491.42 198.21 o -1 5 1 4884.86 4906.17 127.21 o 1 5 1 59.16 127.28 31.61 o 5 5 1 1862.99 1649.08 193.91 o 7 5 1 1006.13 971.23 151.53 o 9 5 1 4807.03 5458.56 361.49 o 11 5 1 11718.32 12427.69 564.17 o 13 5 1 7929.34 8078.65 456.74 o 15 5 1 3031.69 2752.83 269.20 o 17 5 1 235.55 300.78 91.61 o 19 5 1 556.37 563.70 121.54 o 21 5 1 120.19 222.49 105.95 o -18 6 1 21.14 111.45 70.32 o -16 6 1 308.07 170.06 58.84 o -14 6 1 1355.03 1456.97 132.26 o -12 6 1 1435.40 1529.51 138.52 o -10 6 1 1899.43 2098.33 176.94 o -8 6 1 1777.20 1740.29 134.95 o -6 6 1 43.94 71.66 32.99 o -4 6 1 50.86 43.85 35.96 o -2 6 1 685.22 725.08 89.75 o 0 6 1 306.44 317.75 53.99 o 2 6 1 16.45 16.19 37.50 o 4 6 1 4674.18 4694.43 357.17 o 6 6 1 6571.33 7001.68 442.76 o 8 6 1 1797.18 1775.58 224.46 o 10 6 1 296.74 277.51 98.15 o 12 6 1 58.78 42.68 49.62 o 14 6 1 26.19 18.95 50.98 o 16 6 1 399.79 714.65 145.54 o 18 6 1 1371.28 1291.46 200.31 o -15 7 1 68.59 36.27 51.75 o -13 7 1 89.28 49.34 42.23 o -11 7 1 129.26 139.81 54.07 o -9 7 1 198.28 138.58 56.52 o -7 7 1 0.44 59.06 49.27 o -5 7 1 159.76 176.32 86.04 o -3 7 1 285.80 207.90 90.12 o -1 7 1 2.31 0.00 59.34 o 1 7 1 178.68 50.18 55.26 o 3 7 1 217.05 144.05 96.23 o 5 7 1 677.37 916.31 175.93 o 7 7 1 191.26 133.16 64.19 o 9 7 1 129.52 121.26 73.89 o 11 7 1 68.31 0.00 56.51 o 13 7 1 682.26 623.53 96.46 o 15 7 1 9.33 0.00 71.65 o -10 8 1 241.72 208.68 66.47 o -8 8 1 11.99 2.96 37.70 o -6 8 1 103.54 101.16 58.16 o -4 8 1 234.70 173.43 71.16 o -2 8 1 408.92 567.32 220.17 o 0 8 1 206.15 14.13 56.22 o 2 8 1 241.40 211.10 105.78 o 4 8 1 889.40 1116.87 215.75 o 6 8 1 7.29 103.85 62.66 o 8 8 1 1064.33 1095.24 164.96 o 10 8 1 578.38 660.26 212.01 o -24 0 2 258.81 199.92 95.84 o -22 0 2 10266.70 10925.83 592.71 o -20 0 2 8908.35 8866.11 497.27 o -18 0 2 3749.64 3593.26 290.47 o -16 0 2 3906.07 3974.11 285.42 o -14 0 2 5611.41 5387.96 309.22 o -12 0 2 1788.69 1788.82 161.37 o -10 0 2 53322.60 56705.61 958.18 o -8 0 2 5286.19 5153.86 114.92 o -6 0 2 37740.97 37758.69 364.58 o -4 0 2 10082.25 10148.27 102.43 o 4 0 2 90061.99 89625.41 692.25 o 6 0 2 40941.91 40342.37 494.69 o 8 0 2 912.63 778.41 34.60 o 10 0 2 2603.51 2553.42 72.82 o 12 0 2 5057.32 4886.84 107.56 o 14 0 2 400.75 376.83 31.30 o 16 0 2 2309.43 2362.85 228.84 o 18 0 2 1127.15 1076.26 168.82 o 20 0 2 192.35 206.14 67.00 o 22 0 2 1709.80 2418.86 279.16 o 24 0 2 3268.70 3326.95 343.08 o -25 1 2 1385.55 1512.12 228.90 o -23 1 2 2563.76 2450.00 280.19 o -21 1 2 1197.00 1067.91 172.55 o -19 1 2 493.50 415.10 98.77 o -17 1 2 213.71 224.88 44.00 o -15 1 2 2489.79 2277.41 71.61 o -13 1 2 5699.69 5131.95 139.87 o -11 1 2 33282.32 35970.61 401.13 o -9 1 2 13799.57 13493.98 319.88 o -7 1 2 5057.26 4973.67 81.79 o -5 1 2 1603.86 1565.47 47.41 o -3 1 2 11508.55 12058.72 148.97 o -1 1 2 70365.01 66556.45 1124.48 o 1 1 2 97171.11 91892.45 1012.69 o 3 1 2 35018.98 34030.55 357.32 o 5 1 2 19812.93 19935.46 214.04 o 7 1 2 12591.01 12822.49 142.83 o 9 1 2 14050.16 14187.22 191.56 o 11 1 2 25958.42 25732.13 345.17 o 13 1 2 25307.88 25708.44 447.60 o 15 1 2 25289.92 26439.68 397.79 o 17 1 2 15675.30 16292.19 309.77 o 19 1 2 3112.00 2979.02 331.22 o 21 1 2 99.89 151.27 54.32 o 23 1 2 12.49 0.00 83.11 o 25 1 2 302.53 290.84 110.04 o -24 2 2 693.54 870.92 177.29 o -22 2 2 1287.52 1297.41 205.25 o -20 2 2 7743.93 7687.76 476.82 o -18 2 2 7275.03 7925.60 250.27 o -16 2 2 1992.06 2150.06 125.91 o -14 2 2 794.52 794.36 63.38 o -12 2 2 2031.39 1995.44 85.34 o -10 2 2 3097.72 2951.60 90.55 o -8 2 2 11578.06 11705.49 197.01 o -6 2 2 121.99 164.31 18.83 o -4 2 2 4466.58 4543.65 91.23 o -2 2 2 4678.98 4503.30 193.06 o 0 2 2 16015.49 16323.51 486.05 o 2 2 2 26555.62 26444.83 384.09 o 4 2 2 34.18 78.65 46.36 o 6 2 2 2402.50 2171.13 103.01 o 8 2 2 2470.83 2122.98 90.53 o 10 2 2 9578.94 9495.07 213.51 o 12 2 2 5620.13 5956.00 161.01 o 14 2 2 1119.24 1102.70 57.41 o 16 2 2 248.87 217.46 42.47 o 18 2 2 22.99 0.00 19.81 o 20 2 2 221.28 322.62 98.94 o 22 2 2 1159.42 1290.48 215.16 o 24 2 2 537.01 669.50 158.45 o -23 3 2 173.47 24.72 48.93 o -21 3 2 238.81 286.34 113.34 o -19 3 2 498.66 440.05 116.00 o -17 3 2 150.74 133.86 34.89 o -15 3 2 19.24 14.44 7.94 o -13 3 2 795.69 833.71 56.55 o -11 3 2 10.38 7.44 11.41 o -9 3 2 1562.44 1699.84 75.13 o -7 3 2 6447.62 6574.64 177.24 o -5 3 2 1182.62 1066.72 111.43 o -3 3 2 4217.57 4239.44 221.81 o -1 3 2 7528.04 7941.70 321.53 o 1 3 2 16567.84 16602.88 503.32 o 3 3 2 20666.85 21152.34 370.08 o 5 3 2 20101.38 20623.29 390.27 o 7 3 2 376.39 423.46 79.16 o 9 3 2 36.99 63.54 39.03 o 11 3 2 4.95 32.35 31.47 o 13 3 2 6414.34 6311.65 269.16 o 15 3 2 3045.19 3091.54 224.11 o 17 3 2 4248.59 4420.33 276.95 o 19 3 2 50.23 9.26 23.26 o 21 3 2 1305.30 1420.96 222.03 o 23 3 2 523.79 640.35 152.30 o -22 4 2 7.20 0.00 58.95 o -20 4 2 64.80 38.11 64.28 o -18 4 2 251.08 250.66 72.85 o -16 4 2 53.85 56.75 51.93 o -14 4 2 3657.56 3737.75 144.86 o -12 4 2 269.75 291.73 35.86 o -10 4 2 5301.66 5326.34 148.23 o -8 4 2 562.26 539.61 40.44 o -6 4 2 534.35 445.09 89.39 o -4 4 2 31.63 48.80 30.93 o -2 4 2 542.18 464.92 88.33 o 0 4 2 104.62 188.33 72.29 o 2 4 2 947.18 1003.58 136.20 o 4 4 2 33980.77 35567.08 919.12 o 6 4 2 3595.91 3773.03 262.08 o 8 4 2 71.12 38.90 40.41 o 10 4 2 372.98 368.18 86.40 o 12 4 2 3875.67 4286.45 296.87 o 14 4 2 4.24 45.52 36.44 o 16 4 2 1388.63 1194.42 157.87 o 18 4 2 400.54 357.46 93.74 o 20 4 2 0.16 0.00 50.25 o 22 4 2 142.36 0.00 97.76 o -21 5 2 130.67 144.41 94.29 o -19 5 2 13.55 0.00 42.40 o -17 5 2 1632.92 1764.44 212.45 o -15 5 2 1390.35 1624.37 201.97 o -13 5 2 967.23 982.34 83.26 o -11 5 2 1916.96 1826.86 160.55 o -9 5 2 904.01 841.65 88.74 o 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2 421.58 501.07 135.62 o -15 7 2 870.50 699.33 164.64 o -13 7 2 514.12 583.36 95.59 o -11 7 2 556.37 703.26 107.83 o -9 7 2 2032.43 2195.74 220.99 o -7 7 2 178.57 95.42 107.69 o -5 7 2 333.20 278.49 53.39 o -3 7 2 1857.46 1732.83 228.42 o -1 7 2 4264.27 3899.75 345.00 o 1 7 2 3529.65 3996.13 350.19 o 3 7 2 968.76 1157.75 188.69 o 5 7 2 767.33 860.22 167.90 o 7 7 2 554.41 368.98 111.36 o 9 7 2 320.77 356.65 123.38 o 11 7 2 150.34 364.75 116.13 o 13 7 2 122.92 71.28 60.51 o 15 7 2 949.61 1075.48 202.83 o -10 8 2 123.10 157.04 50.02 o -8 8 2 834.63 760.98 158.77 o -6 8 2 1745.47 1654.74 172.30 o -4 8 2 1593.35 1194.67 201.03 o -2 8 2 603.85 747.70 163.97 o 0 8 2 140.34 198.11 101.19 o 2 8 2 168.02 297.23 107.60 o 4 8 2 1204.17 1266.30 219.60 o 6 8 2 5642.21 5740.95 477.83 o 8 8 2 5420.91 6322.64 503.50 o 10 8 2 3962.64 4275.37 418.05 o -25 1 3 297.82 214.57 93.81 o -23 1 3 287.13 415.56 118.14 o -21 1 3 2428.27 2402.73 262.70 o -19 1 3 576.59 564.80 119.48 o -17 1 3 1219.68 1145.51 79.92 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102.53 19.00 43.05 o 0 2 23 23.52 19.23 36.82 o 2 2 23 334.48 509.75 144.03 o 4 2 23 1659.88 1600.65 233.18 o 6 2 23 2036.23 1884.85 188.69 o -3 3 23 2267.92 2735.57 314.14 o -1 3 23 1155.29 1189.85 208.81 o 1 3 23 2015.98 2114.98 277.12 o 3 3 23 529.42 402.16 127.70 o -6 0 24 4127.81 3826.11 365.13 o -4 0 24 2513.31 2662.22 304.61 o -2 0 24 4357.25 4757.39 408.41 o 0 0 24 2122.12 2039.39 269.17 o 2 0 24 2282.74 2949.69 322.25 o 4 0 24 1701.26 1791.69 252.56 o 6 0 24 162.65 85.32 81.15 o -5 1 24 833.89 844.95 145.93 o -3 1 24 159.24 208.61 63.70 o -1 1 24 993.48 1199.12 173.37 o 1 1 24 1886.79 2190.71 225.34 o 3 1 24 1532.56 1511.74 134.94 o 5 1 24 504.29 431.53 94.82 o -2 2 24 717.27 718.03 136.94 o 0 2 24 1954.49 1973.29 259.77 o 2 2 24 2659.44 2756.65 314.01 o