#------------------------------------------------------------------------------ #$Date: 2021-10-20 05:25:05 +0300 (Wed, 20 Oct 2021) $ #$Revision: 270048 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243943.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_2243943 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.2346 _cell_length_b 8.0171 _cell_length_c 21.2509 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.8202 _cod_data_source_file ey2008Isup2.hkl _cod_data_source_block I _shelx_title ' rt28_a.res in Pbcn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 394.12 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, 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 6 0 0 84563.73 71999.13 492.14 o 8 0 0 10364.22 8728.63 223.97 o 10 0 0 4534.95 3994.77 217.99 o 12 0 0 5472.64 4675.79 188.75 o 14 0 0 750.11 802.05 210.10 o 3 1 0 32724.44 28124.66 502.88 o 5 1 0 36615.86 30290.54 374.51 o 7 1 0 15596.59 13745.48 279.18 o 9 1 0 6248.22 5683.08 340.44 o 11 1 0 4477.48 4218.21 168.49 o 13 1 0 2149.20 1875.99 149.10 o 2 2 0 1730.09 2537.66 236.62 o 4 2 0 5353.54 4946.95 681.16 o 6 2 0 311.41 209.69 200.72 o 8 2 0 3078.06 2883.21 203.44 o 10 2 0 1752.18 1635.83 134.77 o 12 2 0 365.66 357.10 129.26 o 14 2 0 266.74 256.59 140.66 o 3 3 0 300.43 171.07 451.34 o 7 3 0 2490.56 1343.96 718.42 o 9 3 0 38.20 129.05 356.15 o 11 3 0 507.30 647.63 158.26 o 13 3 0 699.88 754.66 160.25 o 2 4 0 10612.45 9749.22 132.32 o 4 4 0 10051.98 12156.20 616.70 o 10 4 0 2195.16 1810.13 207.11 o 12 4 0 1643.80 1628.59 191.20 o 3 5 0 25632.51 26844.21 257.56 o 11 5 0 1573.50 1385.03 144.96 o 2 6 0 6505.08 6723.09 107.43 o 4 6 0 4701.93 4823.22 949.60 o 10 6 0 1428.35 908.53 149.18 o 1 7 0 43.56 41.75 66.50 o 3 7 0 475.62 697.75 108.08 o 9 7 0 426.35 174.34 213.23 o 0 8 0 168.64 168.96 103.89 o 2 8 0 1.43 94.06 80.69 o 4 8 0 1.32 8.14 184.81 o 6 8 0 10.46 -14.14 219.76 o 8 8 0 11.50 -29.92 209.56 o 1 9 0 160.59 221.38 47.13 o 3 9 0 308.33 269.10 103.52 o 5 9 0 371.43 458.55 219.76 o 1 1 1 36202.42 45446.80 4689.36 o 2 1 1 9054.37 11460.25 216.58 o 3 1 1 4295.14 3895.02 226.08 o 4 1 1 6247.92 5719.09 220.30 o 5 1 1 23420.79 20091.34 302.16 o 6 1 1 951.58 733.69 118.89 o 7 1 1 19657.13 16972.94 381.31 o 8 1 1 207.47 153.65 93.47 o 9 1 1 2971.59 2670.98 115.02 o 10 1 1 1096.54 928.67 84.70 o 11 1 1 2182.10 1936.07 87.00 o 12 1 1 77.92 67.46 85.37 o 13 1 1 803.52 854.26 88.91 o 14 1 1 3.69 21.27 84.82 o 1 2 1 812.64 856.31 85.26 o 2 2 1 33703.36 34229.22 8551.03 o 3 2 1 797.93 906.40 145.72 o 4 2 1 23391.48 20469.58 1266.52 o 5 2 1 219.62 343.29 167.12 o 6 2 1 28254.77 28395.32 2152.41 o 7 2 1 452.91 427.21 137.57 o 8 2 1 13201.12 12624.06 476.99 o 9 2 1 148.93 176.69 103.26 o 10 2 1 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5 1 161.72 284.21 138.57 o 10 5 1 39.01 -81.46 200.17 o 11 5 1 6.45 416.48 137.07 o 12 5 1 0.17 285.17 179.44 o 1 6 1 71.03 102.26 63.37 o 2 6 1 3188.83 3107.45 171.74 o 3 6 1 72.46 103.76 66.46 o 4 6 1 2838.43 2907.09 284.99 o 5 6 1 14.02 5.94 256.69 o 7 6 1 114.42 -9.79 145.10 o 8 6 1 932.11 761.80 195.55 o 9 6 1 92.40 -29.78 199.63 o 10 6 1 696.37 936.55 189.29 o 11 6 1 13.22 -15.01 123.68 o 1 7 1 3646.30 3753.59 273.95 o 2 7 1 8.86 -17.15 47.46 o 3 7 1 4882.36 4897.34 427.84 o 4 7 1 39.64 102.95 121.83 o 5 7 1 1675.96 1417.75 278.65 o 6 7 1 0.14 124.43 203.03 o 7 7 1 1021.39 807.77 201.26 o 8 7 1 1.08 -182.77 206.57 o 9 7 1 1053.73 1109.66 201.40 o 10 7 1 26.86 -98.56 124.63 o 0 8 1 2117.44 1918.36 115.18 o 1 8 1 0.18 52.13 39.53 o 2 8 1 2189.08 2328.49 205.78 o 3 8 1 18.12 57.14 76.21 o 4 8 1 1662.60 1693.32 111.75 o 5 8 1 12.94 -131.34 163.69 o 6 8 1 855.56 548.30 146.46 o 7 8 1 9.09 229.41 204.12 o 8 8 1 542.84 355.01 123.44 o 1 9 1 623.12 551.84 41.56 o 2 9 1 0.14 -0.03 42.32 o 3 9 1 423.16 439.96 80.05 o 4 9 1 6.88 7.37 114.21 o 5 9 1 353.10 309.45 179.71 o 0 0 2 137522.44 76997.82 12978.04 o 1 0 2 6155.30 7413.23 277.80 o 2 0 2 126639.59 125279.86 2555.40 o 3 0 2 1432.95 1395.06 154.83 o 4 0 2 36844.63 31054.38 341.33 o 5 0 2 17600.54 15573.15 254.02 o 6 0 2 41654.73 34204.94 317.67 o 7 0 2 915.92 1029.43 156.39 o 8 0 2 10612.67 9507.43 200.72 o 9 0 2 894.26 716.11 155.43 o 10 0 2 5073.57 4570.98 150.31 o 11 0 2 538.43 583.35 126.66 o 12 0 2 4861.05 4673.37 183.11 o 13 0 2 4.54 159.57 117.57 o 14 0 2 1482.44 1283.86 211.12 o 1 1 2 85135.70 89007.24 5157.78 o 2 1 2 827.89 1006.98 108.56 o 3 1 2 21003.07 21063.10 1089.93 o 4 1 2 507.20 756.85 108.61 o 5 1 2 32972.65 28605.21 2174.37 o 6 1 2 8.49 -98.75 120.10 o 7 1 2 20826.94 16911.39 797.63 o 8 1 2 304.49 186.81 95.91 o 9 1 2 5101.15 4485.77 121.94 o 10 1 2 94.88 187.85 103.34 o 11 1 2 4472.52 4223.61 141.13 o 12 1 2 4.73 119.12 80.96 o 13 1 2 1738.96 1648.80 107.61 o 14 1 2 27.46 98.65 99.43 o 0 2 2 1130.86 1149.66 66.02 o 1 2 2 1454.64 1544.33 122.89 o 2 2 2 12755.47 12358.12 881.31 o 3 2 2 446.72 621.79 130.89 o 4 2 2 8538.78 7280.79 528.69 o 5 2 2 4268.71 4292.84 276.60 o 6 2 2 3019.50 2775.75 141.52 o 7 2 2 849.64 802.53 108.76 o 8 2 2 2239.20 1994.27 148.31 o 9 2 2 496.81 407.92 95.89 o 10 2 2 2295.45 2131.31 163.94 o 11 2 2 192.42 316.80 97.04 o 12 2 2 174.36 288.18 87.73 o 13 2 2 0.25 27.43 60.76 o 14 2 2 76.03 127.55 61.30 o 1 3 2 9018.57 8695.40 1088.78 o 2 3 2 21.49 10.64 84.64 o 3 3 2 99.22 92.80 74.84 o 4 3 2 224.13 277.53 85.42 o 5 3 2 4279.76 4032.05 397.61 o 6 3 2 83.84 241.26 164.29 o 7 3 2 1696.56 1625.64 284.42 o 8 3 2 1789.98 1538.81 247.92 o 9 3 2 19.55 57.19 88.89 o 10 3 2 258.57 266.51 81.10 o 11 3 2 479.58 558.00 79.06 o 12 3 2 18.30 31.57 78.62 o 13 3 2 273.42 252.26 78.92 o 14 3 2 98.04 141.94 87.79 o 0 4 2 24805.26 18577.66 311.68 o 1 4 2 14.01 1.28 63.14 o 2 4 2 14291.58 14713.99 1909.67 o 3 4 2 160.74 200.46 74.51 o 4 4 2 14258.85 11639.31 498.94 o 5 4 2 0.00 -8.98 254.98 o 6 4 2 8367.16 6693.31 221.39 o 7 4 2 487.24 757.59 190.93 o 8 4 2 3372.32 3136.64 252.60 o 9 4 2 31.49 268.28 187.87 o 10 4 2 2025.66 2096.39 387.63 o 11 4 2 0.35 -68.39 140.16 o 12 4 2 1088.93 1000.69 127.78 o 13 4 2 13.66 -15.32 86.96 o 1 5 2 16583.88 15633.44 1520.48 o 2 5 2 242.72 227.42 77.31 o 3 5 2 16854.71 17567.78 1967.35 o 4 5 2 89.94 138.13 232.85 o 5 5 2 9330.17 7721.18 2036.75 o 6 5 2 296.42 62.28 140.48 o 7 5 2 4579.98 3723.75 158.97 o 8 5 2 914.58 774.04 187.93 o 9 5 2 3584.15 3531.60 193.65 o 10 5 2 114.84 249.27 181.82 o 11 5 2 1466.60 782.34 136.26 o 12 5 2 2.71 56.21 140.72 o 0 6 2 4116.90 4224.72 279.79 o 1 6 2 123.79 66.71 53.08 o 2 6 2 6643.23 6941.64 674.62 o 3 6 2 146.21 209.67 57.01 o 4 6 2 6402.94 6401.60 465.40 o 5 6 2 184.17 265.95 164.72 o 6 6 2 2701.39 2382.91 148.91 o 7 6 2 85.90 99.13 131.09 o 8 6 2 2611.16 2281.73 195.55 o 9 6 2 7.01 266.81 188.75 o 10 6 2 1627.99 1485.12 185.76 o 11 6 2 20.45 239.20 186.57 o 1 7 2 686.09 661.17 46.77 o 2 7 2 17.08 63.88 51.28 o 3 7 2 779.87 897.10 65.44 o 4 7 2 76.41 141.41 108.17 o 5 7 2 647.22 744.12 157.55 o 6 7 2 139.07 47.73 190.93 o 7 7 2 745.25 703.87 186.30 o 8 7 2 89.76 113.55 181.41 o 9 7 2 372.03 327.73 186.85 o 10 7 2 14.06 332.49 194.33 o 0 8 2 20.24 -5.97 58.46 o 1 8 2 13.82 65.95 44.08 o 2 8 2 7.64 59.92 55.68 o 3 8 2 9.38 59.21 74.96 o 4 8 2 56.78 55.10 105.74 o 5 8 2 42.19 161.48 151.94 o 6 8 2 11.08 235.12 190.79 o 7 8 2 0.00 42.70 194.19 o 8 8 2 20.30 101.45 192.56 o 1 9 2 303.27 321.08 45.94 o 2 9 2 0.25 33.45 47.46 o 3 9 2 485.74 452.53 49.04 o 4 9 2 3.45 3.50 52.04 o 5 9 2 283.57 -27.17 164.69 o 1 1 3 1457.87 1535.84 77.71 o 2 1 3 14381.70 14794.69 694.46 o 3 1 3 10229.74 10602.39 714.06 o 4 1 3 3664.56 3645.94 138.25 o 5 1 3 9849.54 9177.33 255.22 o 6 1 3 172.31 212.57 104.79 o 7 1 3 12795.85 11628.25 516.89 o 8 1 3 14.70 -7.08 98.01 o 9 1 3 4174.63 3737.86 114.99 o 10 1 3 1280.21 1043.10 99.02 o 11 1 3 2177.12 2219.78 154.80 o 12 1 3 176.70 134.17 87.79 o 13 1 3 1603.69 1449.82 104.76 o 14 1 3 6.28 38.85 53.96 o 0 2 3 155327.72 135745.47 521.70 o 1 2 3 15070.14 15111.45 674.18 o 2 2 3 60790.74 58738.85 2477.38 o 3 2 3 134.23 99.72 73.93 o 4 2 3 41069.92 36122.64 3056.14 o 5 2 3 639.82 677.59 89.71 o 6 2 3 41977.84 41537.65 2791.94 o 7 2 3 2026.57 2150.48 112.98 o 8 2 3 11095.35 10890.13 525.74 o 9 2 3 53.92 100.51 52.89 o 10 2 3 5352.94 5308.50 141.26 o 11 2 3 280.17 300.44 56.95 o 12 2 3 2892.00 3182.18 119.79 o 13 2 3 62.47 138.75 62.19 o 14 2 3 654.81 713.58 92.28 o 1 3 3 59904.38 57135.48 5371.67 o 2 3 3 180.49 178.30 55.23 o 3 3 3 50124.06 44653.49 6746.93 o 4 3 3 34.85 3.66 83.81 o 5 3 3 24389.87 25237.74 2796.98 o 6 3 3 991.07 874.97 129.48 o 7 3 3 12095.40 9948.35 199.57 o 8 3 3 17.61 75.95 131.59 o 9 3 3 7655.83 7757.62 834.43 o 10 3 3 1.33 28.40 93.42 o 11 3 3 3018.83 3250.51 200.80 o 12 3 3 40.81 131.38 86.27 o 13 3 3 880.86 912.51 87.07 o 14 3 3 0.79 122.63 123.86 o 0 4 3 635.47 645.00 52.65 o 1 4 3 188.36 194.35 64.23 o 2 4 3 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11 6 3 0.96 211.87 181.27 o 1 7 3 4279.43 4301.90 137.77 o 2 7 3 71.51 48.71 50.15 o 3 7 3 3897.65 4036.55 205.03 o 4 7 3 40.12 51.18 97.14 o 5 7 3 2769.92 2178.53 237.50 o 6 7 3 0.23 -107.16 151.18 o 7 7 3 1176.34 1391.56 178.96 o 8 7 3 16.53 222.34 121.16 o 9 7 3 749.53 567.61 128.92 o 10 7 3 24.17 -184.13 184.13 o 0 8 3 2786.44 2764.77 74.45 o 1 8 3 53.45 122.36 45.66 o 2 8 3 2879.12 2827.41 87.91 o 3 8 3 9.82 5.65 42.24 o 4 8 3 1574.26 1491.25 118.08 o 5 8 3 1.68 -70.52 148.43 o 6 8 3 751.60 529.67 184.67 o 7 8 3 0.02 38.21 181.00 o 8 8 3 629.00 310.60 190.25 o 1 9 3 332.02 274.06 43.11 o 2 9 3 5.23 -11.53 42.96 o 3 9 3 271.56 281.88 49.74 o 4 9 3 0.84 52.64 53.47 o 5 9 3 241.66 217.07 82.10 o 0 0 4 29475.04 21530.40 4929.62 o 1 0 4 1044.90 1336.74 98.76 o 2 0 4 18899.29 20775.68 816.35 o 3 0 4 191.35 232.78 53.87 o 4 0 4 31124.91 29812.10 523.97 o 5 0 4 2097.82 2058.78 118.34 o 6 0 4 15492.84 13630.71 205.75 o 7 0 4 13.68 -2.86 130.96 o 8 0 4 15218.88 14382.04 205.07 o 9 0 4 793.21 568.84 142.11 o 10 0 4 4896.91 4948.72 158.56 o 11 0 4 46.67 51.95 138.03 o 12 0 4 3777.73 3306.43 289.25 o 13 0 4 141.58 115.78 116.37 o 14 0 4 2035.93 2104.30 95.43 o 1 1 4 46902.80 49787.64 1872.79 o 2 1 4 1641.24 1696.92 57.64 o 3 1 4 41023.25 41191.76 2199.64 o 4 1 4 2199.23 2183.02 99.09 o 5 1 4 31366.94 30456.10 939.32 o 6 1 4 265.26 301.45 53.31 o 7 1 4 13410.11 12823.02 441.35 o 8 1 4 339.31 327.01 73.28 o 9 1 4 8321.32 7301.71 631.32 o 10 1 4 85.68 132.42 44.51 o 11 1 4 3365.11 3300.61 109.44 o 12 1 4 0.65 32.78 53.36 o 13 1 4 1219.97 1240.92 53.94 o 14 1 4 17.58 102.87 57.91 o 0 2 4 51697.55 52010.43 1563.68 o 1 2 4 1208.21 1319.97 79.92 o 2 2 4 13269.33 13056.79 770.20 o 3 2 4 146.00 216.79 86.57 o 4 2 4 13555.29 12853.46 1488.30 o 5 2 4 1312.97 1473.22 137.02 o 6 2 4 5059.42 5153.42 351.44 o 7 2 4 200.20 223.97 63.36 o 8 2 4 3148.70 3177.34 182.92 o 9 2 4 384.83 439.02 59.73 o 10 2 4 1290.10 1247.82 81.95 o 11 2 4 16.63 47.48 60.17 o 12 2 4 224.65 266.64 62.79 o 13 2 4 40.80 105.00 71.35 o 14 2 4 19.71 70.42 65.80 o 1 3 4 6118.31 5997.85 348.18 o 2 3 4 1336.67 1327.16 98.94 o 3 3 4 1782.31 1691.72 241.36 o 4 3 4 4371.91 4873.13 402.64 o 5 3 4 3117.54 3309.28 366.42 o 6 3 4 89.54 60.49 116.63 o 7 3 4 1368.01 1202.78 138.96 o 8 3 4 473.70 436.28 129.49 o 9 3 4 424.84 386.26 110.10 o 10 3 4 160.71 180.17 100.62 o 11 3 4 266.45 227.48 81.76 o 12 3 4 2.42 105.40 96.27 o 13 3 4 28.54 80.48 102.88 o 14 3 4 43.78 173.79 234.71 o 0 4 4 17836.43 17058.01 880.45 o 1 4 4 136.15 147.99 37.90 o 2 4 4 21079.26 20717.96 2412.63 o 3 4 4 233.35 294.49 111.91 o 4 4 4 10481.60 9337.30 1007.95 o 5 4 4 146.26 116.77 62.62 o 6 4 4 6420.13 6591.42 416.08 o 7 4 4 13.98 78.21 82.42 o 8 4 4 4665.73 4628.70 1104.22 o 9 4 4 10.94 106.02 106.78 o 10 4 4 2022.44 1912.69 330.45 o 11 4 4 4.56 79.38 148.79 o 12 4 4 597.53 685.07 192.83 o 13 4 4 8.31 161.56 157.13 o 1 5 4 9719.53 9361.57 316.40 o 2 5 4 319.19 277.48 39.37 o 3 5 4 13251.22 13711.30 1570.12 o 4 5 4 336.32 371.27 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