#------------------------------------------------------------------------------ #$Date: 2022-10-04 21:16:05 +0300 (Tue, 04 Oct 2022) $ #$Revision: 278330 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/50/01/3500129.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_3500129 _cell_angle_alpha 90.000 _cell_angle_beta 105.352 _cell_angle_gamma 90.000 _cell_length_a 9.8662 _cell_length_b 3.9711 _cell_length_c 17.3372 _exptl_crystal_F_000 452.00 _reflns_d_resolution_high 0.8268 _cod_data_source_file jiw987.fcf _cod_data_source_block jiw987 _shelx_title ' Jiw987 in P2(1) P21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.74 _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 0 0 1583.27 1619.80 8.33 o 2 0 0 4926.25 5065.33 25.35 o 3 0 0 233.63 269.89 1.99 o 4 0 0 2511.05 2760.08 15.77 o 5 0 0 21.01 21.32 0.83 o 6 0 0 3.40 6.45 0.70 o 7 0 0 2034.91 2035.60 12.74 o 7 0 0 2003.56 1873.28 9.31 o 8 0 0 2054.04 2114.21 11.63 o 9 0 0 51.15 59.85 1.85 o 10 0 0 605.61 570.35 8.18 o 10 0 0 359.80 414.61 6.45 o 11 0 0 229.75 226.17 3.30 o 1 1 0 6527.28 6989.35 18.21 o 2 1 0 964.42 1001.45 2.86 o 3 1 0 9606.38 10349.99 27.89 o 4 1 0 973.81 1042.68 3.90 o 5 1 0 4817.97 5051.00 20.39 o 5 1 0 5327.06 5744.96 51.84 o 6 1 0 649.45 655.92 4.15 o 7 1 0 3092.98 3001.63 12.22 o 7 1 0 1510.44 1535.16 8.34 o 8 1 0 220.24 239.27 3.12 o 9 1 0 642.07 639.68 4.74 o 10 1 0 518.85 551.93 10.15 o 10 1 0 408.41 418.54 4.21 o 11 1 0 43.66 39.03 1.20 o 0 2 0 6162.70 6222.65 28.68 o 1 2 0 374.25 366.20 2.17 o 2 2 0 7522.31 7494.09 25.70 o 3 2 0 3215.30 3250.57 9.56 o 4 2 0 33.43 41.26 0.92 o 5 2 0 1147.91 1145.97 6.15 o 5 2 0 1148.45 1026.83 6.72 o 6 2 0 915.74 889.15 6.43 o 7 2 0 1001.63 979.63 13.64 o 8 2 0 202.29 248.16 3.75 o 8 2 0 493.60 521.77 15.08 o 9 2 0 63.70 63.95 2.12 o 10 2 0 111.57 92.97 2.42 o 1 3 0 510.41 464.90 2.72 o 2 3 0 181.13 159.70 1.72 o 2 3 0 293.18 323.08 7.10 o 3 3 0 963.78 851.96 4.82 o 3 3 0 1399.75 1514.49 21.22 o 4 3 0 577.00 567.23 4.98 o 5 3 0 1550.47 1536.25 12.72 o 6 3 0 193.83 185.80 4.18 o 7 3 0 107.51 95.91 5.03 o 7 3 0 365.63 275.58 9.75 o 8 3 0 84.34 88.72 3.27 o 0 4 0 1822.03 1947.60 11.95 o 1 4 0 228.36 229.22 2.69 o 2 4 0 299.47 321.76 7.26 o 2 4 0 242.03 238.33 3.25 o 3 4 0 98.32 93.24 1.94 o 3 4 0 144.63 148.93 7.16 o 4 4 0 199.32 203.32 3.91 o 5 4 0 90.55 91.07 3.21 o 6 4 0 18.89 17.82 2.10 o -11 0 1 183.55 173.84 3.00 o -10 0 1 22.35 22.13 1.20 o -9 0 1 993.61 1071.11 9.68 o -9 0 1 2072.37 2029.11 16.65 o -8 0 1 1156.51 1246.52 7.60 o -7 0 1 2178.44 2204.57 7.97 o -6 0 1 65.20 82.70 1.90 o -5 0 1 11578.84 12708.32 64.74 o -4 0 1 4376.47 4791.93 29.01 o -4 0 1 6933.61 8086.23 58.47 o -3 0 1 293.96 359.76 2.18 o -2 0 1 640.75 718.45 3.62 o -1 0 1 52.75 68.69 0.52 o 0 0 1 630.55 469.64 4.59 o 1 0 1 16.93 21.28 0.32 o 2 0 1 46.05 55.60 0.81 o 3 0 1 838.31 875.24 4.69 o 4 0 1 70.29 88.53 1.38 o 5 0 1 671.75 744.24 4.75 o 6 0 1 2207.05 2138.64 11.51 o 7 0 1 4417.08 4466.77 14.83 o 8 0 1 458.81 525.65 10.30 o 8 0 1 706.67 681.99 7.39 o 9 0 1 480.87 498.10 5.46 o 10 0 1 35.20 39.48 1.60 o 11 0 1 484.16 452.48 4.58 o -11 1 1 267.36 243.01 2.74 o -10 1 1 1088.19 1100.96 6.42 o -9 1 1 887.56 893.95 7.90 o -9 1 1 1194.02 1185.43 9.68 o -8 1 1 315.91 334.42 3.44 o -7 1 1 1192.22 1214.96 5.17 o -6 1 1 586.32 621.74 4.17 o -5 1 1 261.68 279.80 2.19 o -4 1 1 3040.40 3349.23 12.91 o -4 1 1 4652.63 5153.65 29.68 o -3 1 1 1323.60 1349.74 3.79 o -2 1 1 16254.07 16092.21 35.75 o -1 1 1 6784.25 7376.91 19.83 o 0 1 1 1602.52 1604.88 5.33 o 1 1 1 12553.01 13086.07 28.96 o 2 1 1 1184.44 1207.75 3.61 o 3 1 1 504.44 488.82 2.00 o 4 1 1 2272.52 2415.68 7.82 o 5 1 1 1587.93 1627.13 5.68 o 6 1 1 591.14 560.99 3.97 o 6 1 1 899.12 876.32 8.02 o 7 1 1 226.15 208.18 1.88 o 8 1 1 256.13 266.84 3.89 o 8 1 1 135.38 146.61 4.33 o 9 1 1 459.67 448.86 3.94 o 10 1 1 429.36 458.79 4.39 o 11 1 1 110.12 116.22 2.19 o -10 2 1 223.42 196.45 3.53 o -9 2 1 65.33 61.98 2.08 o -8 2 1 321.33 325.03 4.79 o -7 2 1 2865.73 2764.30 18.94 o -6 2 1 1000.23 916.19 7.46 o -6 2 1 1240.98 1151.32 11.44 o -5 2 1 1713.60 1658.97 6.09 o -4 2 1 760.86 839.73 5.06 o -4 2 1 1083.41 983.51 13.83 o -3 2 1 2742.65 2930.41 8.64 o -2 2 1 1059.95 1066.12 4.08 o -1 2 1 323.59 359.38 2.15 o 0 2 1 1076.85 1116.37 4.11 o 1 2 1 680.23 678.74 3.07 o 2 2 1 872.00 891.33 3.50 o 3 2 1 1673.45 1645.85 5.04 o 4 2 1 569.87 549.32 4.19 o 5 2 1 514.28 532.29 3.35 o 6 2 1 184.34 199.18 3.18 o 6 2 1 686.91 606.77 5.38 o 7 2 1 361.21 380.88 4.75 o 8 2 1 517.13 537.47 6.14 o 8 2 1 429.56 421.98 7.13 o 9 2 1 887.00 995.87 7.18 o 9 2 1 917.47 788.50 16.37 o 10 2 1 350.80 375.40 5.32 o -9 3 1 215.73 258.18 6.90 o -8 3 1 261.86 282.08 5.72 o -7 3 1 240.51 204.69 5.29 o -6 3 1 595.51 548.65 9.16 o -6 3 1 73.10 74.08 3.14 o -5 3 1 488.39 505.54 5.32 o -4 3 1 2214.13 2184.34 10.95 o -4 3 1 2072.86 1991.47 22.27 o -3 3 1 15.36 18.90 0.77 o -2 3 1 1220.53 1136.00 5.06 o -2 3 1 1894.07 1799.88 23.25 o -1 3 1 181.67 167.43 1.74 o -1 3 1 429.98 505.26 8.49 o 0 3 1 2418.96 2264.41 6.58 o 1 3 1 1535.31 1447.14 5.05 o 2 3 1 524.17 493.71 2.94 o 3 3 1 680.47 639.54 4.60 o 3 3 1 733.12 727.82 10.71 o 4 3 1 394.08 373.63 5.68 o 5 3 1 26.03 32.89 2.08 o 6 3 1 112.34 98.96 3.39 o 7 3 1 149.08 162.62 3.75 o 8 3 1 173.79 100.34 5.51 o 8 3 1 31.85 38.94 3.05 o -6 4 1 0.65 2.28 0.83 o -5 4 1 581.21 593.53 7.73 o -4 4 1 351.69 392.26 4.48 o -4 4 1 222.13 227.88 6.46 o -3 4 1 106.77 104.35 1.92 o -2 4 1 3.72 3.63 0.65 o -2 4 1 10.52 17.95 3.41 o -1 4 1 28.76 28.76 1.20 o -1 4 1 139.42 171.99 5.58 o 0 4 1 90.13 86.41 1.72 o 1 4 1 249.98 268.08 2.92 o 2 4 1 99.88 108.81 1.85 o 3 4 1 260.69 278.89 3.89 o 3 4 1 326.74 330.02 7.28 o 4 4 1 0.53 1.87 0.90 o 5 4 1 32.41 36.41 2.03 o 6 4 1 118.51 113.90 4.38 o -11 0 2 208.09 191.64 2.80 o -10 0 2 855.09 785.82 5.91 o -9 0 2 335.69 336.39 4.07 o -8 0 2 206.74 205.27 2.55 o -8 0 2 261.50 271.27 7.82 o -7 0 2 26.19 25.47 0.88 o -6 0 2 6.26 11.50 1.01 o -5 0 2 2377.67 2705.05 18.36 o -4 0 2 5955.58 7086.22 39.33 o -3 0 2 2157.10 2323.84 10.34 o -2 0 2 1292.96 1434.93 8.29 o -1 0 2 52.49 68.76 0.75 o 0 0 2 0.86 2.19 0.18 o 1 0 2 944.72 915.29 4.26 o 2 0 2 30532.37 24833.81 70.14 o 3 0 2 3547.84 3577.93 20.66 o 4 0 2 47.11 38.83 1.17 o 5 0 2 392.02 380.39 3.46 o 6 0 2 1568.61 1517.92 9.54 o 7 0 2 62.39 74.30 2.28 o 7 0 2 54.54 50.72 1.76 o 8 0 2 213.36 206.79 3.46 o 9 0 2 640.07 634.23 11.67 o 9 0 2 640.25 648.70 7.59 o 10 0 2 1134.25 1137.70 8.93 o 11 0 2 25.27 30.84 1.78 o -11 1 2 170.84 171.89 2.15 o -10 1 2 290.57 280.63 3.03 o -9 1 2 857.06 877.00 5.63 o -8 1 2 322.82 345.77 5.31 o -8 1 2 289.63 289.57 4.50 o -7 1 2 3498.53 3592.09 9.15 o -6 1 2 1433.07 1562.17 7.49 o -5 1 2 701.48 740.90 3.59 o -4 1 2 653.48 700.73 2.82 o -3 1 2 1599.22 1681.70 5.44 o -2 1 2 1360.36 1430.09 4.24 o -1 1 2 757.70 840.60 2.52 o 0 1 2 5234.50 5711.02 15.56 o 1 1 2 46.55 65.99 0.54 o 2 1 2 551.30 543.47 1.86 o 3 1 2 857.45 865.92 3.05 o 4 1 2 2942.16 3192.83 9.72 o 5 1 2 6209.78 6312.48 25.06 o 6 1 2 472.95 469.91 2.74 o 7 1 2 2933.30 2563.51 10.74 o 7 1 2 3630.12 3688.31 14.07 o 8 1 2 172.18 187.35 2.82 o 9 1 2 1114.58 1089.74 8.63 o 9 1 2 481.07 432.14 9.58 o 10 1 2 118.45 131.17 2.33 o -10 2 2 1143.84 1160.74 7.55 o -9 2 2 255.01 249.08 3.91 o -8 2 2 11.20 11.41 1.11 o -7 2 2 201.78 190.24 3.37 o -6 2 2 357.29 327.02 3.23 o -5 2 2 233.71 232.40 2.42 o -5 2 2 524.10 467.20 4.94 o -4 2 2 144.41 128.51 1.85 o -3 2 2 662.05 626.79 3.56 o -3 2 2 1134.05 1179.32 15.12 o -2 2 2 686.87 681.65 3.48 o -1 2 2 3164.06 2993.03 10.31 o 0 2 2 5930.65 5820.08 22.34 o 1 2 2 481.94 483.46 2.99 o 2 2 2 1320.32 1226.06 4.55 o 3 2 2 339.09 313.38 1.97 o 4 2 2 2998.95 2742.64 10.37 o 5 2 2 661.26 632.24 4.13 o 6 2 2 117.27 126.91 2.37 o 7 2 2 781.22 807.43 6.88 o 7 2 2 778.11 638.96 13.46 o 8 2 2 877.92 926.42 6.66 o 9 2 2 390.82 386.82 5.16 o 9 2 2 132.35 139.11 5.10 o 10 2 2 359.23 460.53 8.90 o -9 3 2 434.51 357.56 7.57 o -8 3 2 124.77 130.20 3.91 o -7 3 2 166.08 145.80 3.46 o -6 3 2 115.85 118.51 2.93 o -6 3 2 701.72 612.99 18.82 o -5 3 2 238.90 213.88 4.16 o -5 3 2 237.51 250.06 8.11 o -4 3 2 446.27 436.49 4.14 o -3 3 2 2065.41 2078.80 9.56 o -3 3 2 966.35 838.19 6.09 o -2 3 2 469.67 414.19 2.74 o -1 3 2 142.52 141.43 1.60 o -1 3 2 220.77 265.02 6.60 o 0 3 2 452.23 418.99 2.76 o 0 3 2 551.98 565.41 8.95 o 1 3 2 7.71 12.49 0.59 o 2 3 2 194.77 193.01 1.81 o 3 3 2 513.49 484.11 4.94 o 4 3 2 201.00 199.90 5.22 o 5 3 2 900.66 822.42 9.40 o 6 3 2 136.56 129.21 3.63 o 7 3 2 1405.96 1495.31 14.82 o 7 3 2 1347.83 1179.94 17.18 o 8 3 2 284.27 257.60 6.54 o -6 4 2 33.85 33.39 1.76 o -5 4 2 155.28 193.34 3.82 o -5 4 2 45.73 51.53 3.25 o -4 4 2 213.39 221.67 2.98 o -3 4 2 189.81 187.14 2.91 o -3 4 2 162.74 152.75 5.60 o -2 4 2 84.44 90.09 2.05 o -1 4 2 58.21 56.47 1.58 o -1 4 2 90.16 101.92 4.78 o 0 4 2 217.33 207.49 6.08 o 0 4 2 201.54 196.84 2.82 o 1 4 2 293.12 297.68 3.35 o 2 4 2 1396.01 1474.35 7.71 o 3 4 2 186.94 180.88 2.87 o 4 4 2 206.37 197.61 4.88 o 5 4 2 76.13 90.75 3.07 o -11 0 3 24.18 24.54 1.20 o -10 0 3 754.77 755.14 6.51 o -9 0 3 1158.64 1145.45 8.60 o -8 0 3 1371.53 1435.33 6.87 o -7 0 3 2186.08 2289.64 9.52 o -7 0 3 2669.61 2976.90 26.52 o -6 0 3 208.19 224.44 3.07 o -5 0 3 4209.63 4995.57 32.28 o -4 0 3 0.99 3.50 0.56 o -3 0 3 13954.88 13102.30 58.89 o -2 0 3 4809.71 5944.76 29.93 o -2 0 3 7681.76 5101.86 44.13 o -1 0 3 2.16 6.07 0.29 o 0 0 3 148.13 161.63 1.02 o 1 0 3 5707.01 6373.79 24.33 o 2 0 3 1965.15 1962.02 10.19 o 3 0 3 28898.08 26200.73 86.19 o 4 0 3 3.31 5.48 0.97 o 5 0 3 4000.73 4058.95 20.76 o 6 0 3 1.87 3.07 0.52 o 7 0 3 1323.18 1236.77 6.27 o 8 0 3 1065.17 974.00 7.80 o 9 0 3 494.95 511.19 5.50 o 10 0 3 914.56 861.05 12.17 o 10 0 3 948.90 1017.43 8.71 o -11 1 3 89.03 92.02 1.76 o -10 1 3 141.33 140.82 2.19 o -9 1 3 321.71 325.36 3.14 o -8 1 3 343.46 395.24 3.89 o -7 1 3 1383.87 1501.58 12.44 o -7 1 3 1283.17 1232.08 6.38 o -6 1 3 423.73 473.90 3.76 o -5 1 3 273.36 294.99 2.33 o -4 1 3 2013.34 2320.37 7.55 o -3 1 3 1461.17 1572.37 5.08 o -2 1 3 6166.85 6741.32 16.86 o -1 1 3 1723.37 1742.08 6.04 o 0 1 3 25449.86 23686.93 48.15 o 1 1 3 1854.31 1791.81 5.59 o 2 1 3 5899.58 5995.68 16.93 o 3 1 3 3276.95 3274.06 9.20 o 4 1 3 1383.42 1457.12 5.17 o 5 1 3 826.67 797.37 4.34 o 6 1 3 739.84 718.44 3.59 o 7 1 3 1161.31 1144.09 7.51 o 7 1 3 2513.69 2869.89 34.80 o 8 1 3 931.59 983.51 6.70 o 9 1 3 73.79 73.77 1.78 o 10 1 3 698.71 674.98 5.88 o 10 1 3 231.92 197.13 5.54 o -10 2 3 124.26 128.40 2.55 o -9 2 3 132.39 124.87 2.57 o -8 2 3 57.96 60.35 1.99 o -7 2 3 39.90 36.57 1.65 o -6 2 3 684.70 645.07 4.67 o -5 2 3 3936.54 3758.40 11.94 o -4 2 3 2414.53 2387.52 8.55 o -4 2 3 2834.26 2854.96 26.22 o -3 2 3 1675.81 1727.41 6.17 o -2 2 3 1075.90 1128.89 4.70 o -1 2 3 1893.28 1929.66 6.49 o 0 2 3 7.90 12.36 0.61 o 1 2 3 1179.40 1183.33 4.75 o 2 2 3 1003.24 1013.48 4.42 o 3 2 3 5128.29 4986.44 18.52 o 4 2 3 354.91 296.98 2.81 o 5 2 3 3283.56 3226.30 10.70 o 5 2 3 3300.61 3758.36 22.99 o 6 2 3 678.18 703.71 5.56 o 7 2 3 47.50 54.32 1.67 o 8 2 3 123.73 133.03 3.05 o 8 2 3 85.76 75.40 4.42 o 9 2 3 140.44 147.50 2.94 o -9 3 3 59.20 61.02 2.41 o -8 3 3 44.43 49.72 2.08 o -7 3 3 222.55 183.37 4.50 o -6 3 3 151.69 147.26 2.78 o -5 3 3 306.65 276.96 3.57 o -4 3 3 132.40 142.11 4.13 o -4 3 3 1057.80 1047.00 7.92 o -3 3 3 331.69 296.62 2.44 o -2 3 3 2343.46 2100.10 9.59 o -2 3 3 2298.64 2009.22 9.19 o -1 3 3 246.56 225.06 1.85 o 0 3 3 1226.67 1097.18 4.49 o 0 3 3 1896.84 2016.04 17.94 o 1 3 3 204.07 181.74 2.08 o 1 3 3 303.52 303.30 6.96 o 2 3 3 2183.46 2113.96 7.53 o 3 3 3 1229.51 1224.59 7.56 o 4 3 3 175.01 174.00 4.97 o 5 3 3 339.72 344.91 6.99 o 6 3 3 336.31 339.77 6.65 o 7 3 3 111.29 127.79 3.18 o -6 4 3 81.01 67.19 3.34 o -5 4 3 251.58 231.02 3.50 o -4 4 3 141.73 138.91 3.70 o -4 4 3 221.82 218.61 4.00 o -3 4 3 427.96 415.61 3.87 o -2 4 3 324.22 339.62 3.91 o -2 4 3 192.88 189.58 6.39 o -1 4 3 37.87 42.50 1.40 o 0 4 3 12.39 15.83 1.11 o 0 4 3 14.43 19.69 3.47 o 1 4 3 237.50 275.04 6.91 o 1 4 3 104.61 109.09 2.44 o 2 4 3 60.36 67.37 1.81 o 3 4 3 811.98 983.59 7.88 o 4 4 3 38.57 48.93 2.57 o 5 4 3 205.61 219.90 4.59 o -11 0 4 192.35 179.83 3.28 o -10 0 4 897.90 926.07 8.07 o -9 0 4 557.44 552.65 5.84 o -8 0 4 590.47 524.26 3.67 o -7 0 4 1192.28 1333.23 6.63 o -6 0 4 1131.45 1194.00 7.84 o -5 0 4 683.82 909.96 6.04 o -4 0 4 1731.12 1967.63 11.37 o -3 0 4 2149.75 2545.43 16.53 o -2 0 4 22779.15 18293.29 60.82 o -1 0 4 5230.63 5629.78 23.98 o -1 0 4 7871.56 7926.89 65.34 o 0 0 4 925.46 1041.98 3.89 o 1 0 4 31.86 33.89 0.83 o 2 0 4 1043.28 1094.68 4.77 o 3 0 4 404.02 411.76 3.35 o 4 0 4 8019.35 9053.90 45.02 o 5 0 4 2655.60 2545.25 11.81 o 6 0 4 994.53 921.39 5.25 o 7 0 4 69.53 78.00 2.26 o 8 0 4 64.30 59.05 2.05 o 9 0 4 199.73 196.48 5.06 o 9 0 4 119.65 128.69 5.06 o 10 0 4 108.77 106.67 2.21 o -11 1 4 138.55 140.17 2.21 o -10 1 4 196.53 193.54 2.76 o -9 1 4 913.17 971.06 7.09 o -8 1 4 512.02 511.55 4.30 o -7 1 4 3420.15 3573.30 11.16 o -6 1 4 1191.66 1264.70 7.34 o -5 1 4 6387.27 6863.25 30.41 o -4 1 4 3377.62 3757.71 13.00 o -3 1 4 1447.39 1561.41 4.87 o -2 1 4 769.36 809.19 2.49 o -1 1 4 694.06 790.07 2.64 o 0 1 4 1951.12 2036.97 6.34 o 1 1 4 2374.00 2390.56 7.23 o 2 1 4 91.76 97.72 0.93 o 3 1 4 1775.34 1656.65 5.22 o 4 1 4 970.65 1029.79 4.44 o 5 1 4 205.85 211.25 1.85 o 6 1 4 425.23 368.01 2.92 o 6 1 4 1175.13 1103.67 11.82 o 7 1 4 1679.36 1579.46 25.37 o 7 1 4 1344.02 1303.88 8.28 o 8 1 4 422.94 443.44 4.66 o 8 1 4 831.80 931.42 19.91 o 9 1 4 621.11 596.56 4.85 o 10 1 4 138.90 137.04 2.42 o -10 2 4 465.62 428.99 4.67 o -9 2 4 565.04 557.24 6.05 o -8 2 4 1629.34 1606.26 9.69 o -7 2 4 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