#------------------------------------------------------------------------------ #$Date: 2020-08-22 08:10:57 +0300 (Sat, 22 Aug 2020) $ #$Revision: 255584 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/22/2022238.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_2022238 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 17.6719 _cell_length_b 25.7296 _cell_length_c 6.8887 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.8199 _cod_data_source_file ep30083sup2.hkl _cod_data_source_block 3 _shelx_title ' 12252sadabs_reint_Iba2 in Iba2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 469.43 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'x+1, -y+1, z+1/2' '-x+1, y+1, 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 9 4 -7 39.01 -30.38 214.84 o 8 5 -7 86.41 -273.44 273.44 o 8 7 -7 246.39 -288.63 288.63 o 4 0 -6 2299.36 1868.50 507.82 o 6 0 -6 6982.84 5963.57 887.59 o 8 0 -6 646.28 590.28 431.86 o 12 0 -6 1252.68 750.87 214.84 o 3 1 -6 361.60 -295.14 355.90 o 5 1 -6 227.85 -42.98 300.77 o 7 1 -6 403.57 -40.44 452.48 o 13 1 -6 513.25 354.40 139.54 o 4 2 -6 192.65 99.83 379.78 o 6 2 -6 188.71 69.44 373.27 o 8 2 -6 74.08 -285.37 285.37 o 10 2 -6 2238.03 2241.77 566.41 o 12 2 -6 4.97 106.62 271.27 o 5 3 -6 100.40 -56.42 362.42 o 7 3 -6 2274.66 2450.10 512.16 o 9 3 -6 218.36 232.21 273.44 o 11 3 -6 528.57 398.44 148.07 o 13 3 -6 106.84 61.05 121.80 o 4 4 -6 895.91 1490.89 434.03 o 6 4 -6 280.33 39.06 336.37 o 8 4 -6 820.39 258.25 316.84 o 10 4 -6 659.45 360.24 258.25 o 12 4 -6 194.81 338.76 154.08 o 5 5 -6 144.67 -151.91 327.69 o 7 5 -6 327.27 481.77 314.67 o 11 5 -6 295.19 206.32 220.27 o 13 5 -6 42.89 -69.08 145.92 o 6 6 -6 256.92 43.40 312.50 o 10 6 -6 591.86 339.39 146.94 o 12 6 -6 72.96 -85.84 128.83 o 5 7 -6 636.30 533.86 334.20 o 7 7 -6 103.06 82.27 219.00 o 9 7 -6 258.07 227.87 212.67 o 11 7 -6 232.74 97.11 133.37 o 6 8 -6 829.50 75.02 215.93 o 10 8 -6 570.98 538.99 170.36 o 12 8 -6 32.36 -129.31 129.31 o 1 9 -6 1547.31 1553.83 444.88 o 3 9 -6 594.86 590.28 340.71 o 5 9 -6 638.68 551.13 345.05 o 11 9 -6 167.51 -127.66 140.25 o 2 10 -6 586.21 546.88 381.95 o 4 10 -6 1745.32 952.70 358.07 o 10 10 -6 1140.27 844.19 418.84 o 1 11 -6 174.08 -167.10 403.65 o 3 11 -6 47.99 -334.20 334.20 o 11 11 -6 229.17 26.04 232.21 o 2 12 -6 91.78 -377.61 434.03 o 10 12 -6 319.39 88.98 236.55 o 7 13 -6 159.88 -128.04 195.31 o 6 14 -6 872.47 538.20 197.48 o 8 14 -6 443.42 314.67 206.16 o 5 15 -6 283.71 312.50 177.95 o 7 15 -6 67.18 -30.38 182.29 o 6 16 -6 330.75 159.71 130.33 o 8 16 -6 101.45 -102.00 236.55 o 3 17 -6 1053.95 214.84 258.25 o 5 17 -6 226.13 357.49 127.05 o 7 17 -6 155.24 104.17 210.50 o 4 18 -6 33.36 -16.98 153.00 o 3 19 -6 34.38 203.99 160.59 o 4 1 -5 1210.67 900.61 314.67 o 6 1 -5 1871.84 1369.49 248.24 o 8 1 -5 151.92 138.48 208.75 o 10 1 -5 496.71 202.76 172.30 o 12 1 -5 4154.96 3795.08 315.11 o 14 1 -5 501.50 501.69 115.81 o 3 2 -5 123.84 -15.19 329.86 o 5 2 -5 1580.96 2140.61 422.09 o 7 2 -5 2395.94 2077.31 292.25 o 9 2 -5 2167.74 1820.67 285.37 o 11 2 -5 515.38 254.44 161.70 o 13 2 -5 617.60 737.23 252.54 o 15 2 -5 252.80 -7.68 126.05 o 6 3 -5 3368.73 2769.68 341.43 o 8 3 -5 1379.22 1399.62 260.15 o 10 3 -5 4014.79 3220.12 454.64 o 12 3 -5 1110.94 1170.98 356.20 o 14 3 -5 0.47 -137.13 137.13 o 7 4 -5 86.34 73.89 210.07 o 9 4 -5 285.71 241.88 242.72 o 11 4 -5 438.68 223.95 169.92 o 13 4 -5 125.64 93.48 176.87 o 15 4 -5 139.07 127.19 137.80 o 6 5 -5 313.06 520.84 256.08 o 8 5 -5 515.51 62.81 226.24 o 10 5 -5 656.38 185.85 236.36 o 12 5 -5 2793.31 3079.24 382.46 o 14 5 -5 47.94 1.85 137.45 o 7 6 -5 1334.29 598.96 329.86 o 9 6 -5 130.34 -204.56 217.41 o 11 6 -5 270.09 246.64 133.57 o 13 6 -5 93.95 6.96 131.82 o 15 6 -5 150.94 329.53 136.52 o 6 7 -5 441.36 473.09 297.31 o 8 7 -5 1421.02 1176.22 364.59 o 10 7 -5 964.72 609.00 225.90 o 12 7 -5 1178.43 1267.44 283.31 o 14 7 -5 2.82 -71.75 132.87 o 7 8 -5 565.90 286.46 303.82 o 9 8 -5 15.46 -137.29 151.88 o 11 8 -5 747.25 776.55 473.09 o 13 8 -5 1590.47 1440.03 270.10 o 15 8 -5 682.13 507.59 168.25 o 6 9 -5 5890.73 4136.31 611.98 o 8 9 -5 634.63 335.31 163.20 o 10 9 -5 163.01 -13.98 156.40 o 12 9 -5 1083.15 1373.18 401.48 o 14 9 -5 39.60 -8.61 125.52 o 1 10 -5 1193.00 763.50 324.20 o 3 10 -5 261.52 340.71 275.61 o 5 10 -5 52.21 41.23 253.91 o 7 10 -5 165.60 118.49 169.51 o 9 10 -5 429.52 196.31 131.27 o 11 10 -5 359.62 515.46 164.14 o 13 10 -5 310.15 435.74 195.31 o 2 11 -5 6317.26 5859.89 581.56 o 4 11 -5 684.17 813.81 308.16 o 6 11 -5 1324.76 1421.45 388.46 o 8 11 -5 600.82 88.12 159.39 o 10 11 -5 339.39 40.42 146.93 o 12 11 -5 505.55 549.73 189.61 o 14 11 -5 164.70 -116.41 159.30 o 1 12 -5 1555.72 1161.63 188.28 o 3 12 -5 1889.26 1975.70 314.67 o 5 12 -5 2378.63 3194.46 540.37 o 7 12 -5 1312.33 775.22 169.98 o 9 12 -5 1176.24 1194.06 327.55 o 11 12 -5 2419.32 2444.20 281.11 o 13 12 -5 281.85 272.74 114.88 o 2 13 -5 1578.95 1076.35 197.94 o 4 13 -5 2218.88 1027.29 239.33 o 6 13 -5 701.42 265.31 166.87 o 8 13 -5 973.90 876.39 343.65 o 10 13 -5 143.59 345.05 182.29 o 12 13 -5 2104.71 1632.86 206.54 o 1 14 -5 1186.18 629.26 186.21 o 3 14 -5 835.21 497.79 179.73 o 5 14 -5 574.29 -88.74 217.89 o 7 14 -5 22.36 -36.78 126.99 o 9 14 -5 151.50 149.74 169.27 o 11 14 -5 673.24 331.15 200.30 o 2 15 -5 2207.10 982.19 255.03 o 4 15 -5 42.36 132.53 179.46 o 6 15 -5 70.14 -147.12 157.56 o 8 15 -5 374.91 -86.81 164.93 o 10 15 -5 377.15 201.58 118.19 o 12 15 -5 198.15 238.72 214.84 o 1 16 -5 92.33 -227.30 256.13 o 3 16 -5 2803.82 2215.51 265.38 o 5 16 -5 593.81 132.44 155.09 o 7 16 -5 1319.47 1662.34 379.78 o 9 16 -5 195.46 139.97 129.12 o 11 16 -5 714.65 409.29 155.17 o 2 17 -5 18.54 -264.64 264.64 o 6 17 -5 1193.37 1393.24 355.90 o 8 17 -5 169.64 291.35 131.91 o 10 17 -5 72.97 -89.47 126.59 o 1 18 -5 67.20 -225.70 225.70 o 3 18 -5 1433.75 1184.90 397.14 o 5 18 -5 590.67 1163.20 355.90 o 7 18 -5 343.99 608.73 444.88 o 9 18 -5 221.51 -81.61 144.05 o 2 19 -5 73.71 -206.16 206.16 o 4 19 -5 587.76 514.33 230.04 o 6 19 -5 29.10 545.32 603.30 o 8 19 -5 432.13 613.75 444.88 o 1 20 -5 734.50 195.69 134.11 o 3 20 -5 1555.43 1256.52 410.16 o 5 20 -5 61.26 390.63 190.97 o 7 20 -5 105.73 208.18 133.27 o 2 21 -5 219.76 90.72 186.63 o 4 21 -5 60.84 66.36 145.38 o 6 21 -5 47.23 47.99 135.80 o 1 22 -5 0.56 -159.51 159.51 o 3 22 -5 1156.35 1273.57 202.26 o 5 22 -5 50.27 -240.89 245.23 o 2 23 -5 18.62 -190.97 190.97 o 6 0 -4 5270.53 4841.61 674.92 o 8 0 -4 2768.19 3365.90 533.86 o 10 0 -4 417.67 394.30 245.23 o 12 0 -4 1217.49 1148.36 303.82 o 14 0 -4 1108.34 571.59 218.10 o 16 0 -4 3385.69 2634.56 536.03 o 5 1 -4 589.73 496.96 214.84 o 7 1 -4 1011.76 991.33 184.10 o 9 1 -4 1945.76 1890.59 321.18 o 11 1 -4 319.02 299.44 148.71 o 13 1 -4 661.40 788.57 214.06 o 15 1 -4 184.07 55.43 148.06 o 17 1 -4 428.96 414.06 145.76 o 4 2 -4 4262.78 3901.93 551.22 o 6 2 -4 1102.70 1492.18 216.81 o 8 2 -4 1374.44 1417.97 220.20 o 10 2 -4 1585.83 1611.20 204.70 o 12 2 -4 377.53 407.33 213.00 o 14 2 -4 1325.13 1602.00 208.81 o 16 2 -4 1779.12 1727.43 343.23 o 3 3 -4 229.90 251.74 197.48 o 5 3 -4 1647.55 1436.64 310.33 o 7 3 -4 1299.10 1455.35 230.97 o 9 3 -4 505.42 657.14 207.82 o 11 3 -4 262.15 116.67 144.45 o 13 3 -4 134.37 109.52 108.33 o 15 3 -4 137.93 196.82 250.99 o 17 3 -4 184.12 244.79 159.57 o 4 4 -4 2285.58 2602.01 427.52 o 6 4 -4 22.16 17.36 247.40 o 8 4 -4 1450.82 1219.38 220.20 o 10 4 -4 572.65 517.77 211.04 o 12 4 -4 323.21 128.29 127.80 o 14 4 -4 250.85 377.66 230.04 o 16 4 -4 108.38 146.83 137.26 o 5 5 -4 635.53 373.27 275.61 o 7 5 -4 1016.34 883.83 204.85 o 9 5 -4 1100.28 998.18 228.93 o 11 5 -4 1108.89 1020.43 368.69 o 13 5 -4 640.55 426.61 138.73 o 15 5 -4 217.00 363.67 142.65 o 17 5 -4 13.48 66.52 131.71 o 2 6 -4 718.28 516.50 238.72 o 6 6 -4 3452.10 3294.29 536.03 o 8 6 -4 3601.50 3125.25 357.39 o 10 6 -4 1643.94 1542.60 274.68 o 12 6 -4 2006.15 1641.45 224.04 o 14 6 -4 718.33 811.33 450.31 o 16 6 -4 240.02 157.56 137.46 o 3 7 -4 4523.30 3888.91 557.73 o 7 7 -4 1529.52 1617.86 257.26 o 9 7 -4 2258.99 1864.03 236.91 o 11 7 -4 577.80 518.78 193.27 o 13 7 -4 954.24 741.22 168.15 o 15 7 -4 373.60 577.73 192.18 o 17 7 -4 65.78 -56.43 173.46 o 2 8 -4 375.30 217.02 199.65 o 4 8 -4 202.89 -201.82 201.82 o 8 8 -4 1647.53 1214.84 253.30 o 10 8 -4 2313.93 2039.31 219.65 o 12 8 -4 1492.13 1101.53 220.18 o 14 8 -4 1524.43 2196.58 342.06 o 16 8 -4 383.75 232.25 143.71 o 1 9 -4 1163.59 933.16 230.04 o 3 9 -4 193.68 314.67 223.53 o 5 9 -4 3370.48 2740.90 440.54 o 7 9 -4 532.33 536.34 196.26 o 9 9 -4 7044.93 5709.77 464.83 o 11 9 -4 1449.18 1406.86 353.33 o 13 9 -4 731.99 751.29 131.99 o 15 9 -4 16.99 33.25 109.14 o 0 10 -4 670.40 607.64 219.19 o 2 10 -4 398.00 457.90 212.67 o 4 10 -4 1497.20 1586.52 686.85 o 6 10 -4 6107.51 5547.99 531.51 o 8 10 -4 8421.28 7187.96 432.28 o 10 10 -4 7186.01 6255.09 491.69 o 12 10 -4 2430.51 2121.51 243.39 o 14 10 -4 1292.47 1383.43 217.25 o 16 10 -4 918.76 745.10 154.50 o 1 11 -4 5211.83 4423.17 473.05 o 3 11 -4 454.41 326.77 156.32 o 5 11 -4 296.39 354.50 164.70 o 7 11 -4 1600.11 1234.91 152.06 o 9 11 -4 135.29 141.08 120.65 o 11 11 -4 230.15 295.86 138.89 o 13 11 -4 256.98 342.62 145.84 o 15 11 -4 1127.22 1403.27 185.17 o 0 12 -4 2152.95 1573.38 219.37 o 2 12 -4 862.72 980.69 192.21 o 4 12 -4 369.94 546.24 202.91 o 6 12 -4 1490.09 951.71 246.31 o 8 12 -4 253.90 295.82 108.53 o 10 12 -4 228.13 -45.84 124.03 o 12 12 -4 240.05 175.25 113.43 o 14 12 -4 7.39 -0.60 99.25 o 1 13 -4 4348.78 3859.20 281.09 o 3 13 -4 12.03 -1.12 160.35 o 5 13 -4 169.29 154.47 179.52 o 7 13 -4 712.05 401.90 128.98 o 9 13 -4 570.33 445.48 112.31 o 11 13 -4 728.26 904.88 192.81 o 13 13 -4 241.99 124.44 111.89 o 15 13 -4 446.80 327.21 102.93 o 0 14 -4 2625.20 1975.41 263.67 o 2 14 -4 142.13 158.40 174.26 o 4 14 -4 158.12 45.62 175.19 o 6 14 -4 246.74 190.31 145.67 o 8 14 -4 844.33 531.84 202.98 o 10 14 -4 216.97 85.81 118.86 o 12 14 -4 15.92 -16.63 121.73 o 14 14 -4 76.47 87.40 263.80 o 1 15 -4 3144.80 2534.16 347.69 o 3 15 -4 781.70 832.88 210.08 o 5 15 -4 1832.75 1546.74 189.61 o 7 15 -4 14.90 -75.85 141.46 o 9 15 -4 1913.65 1401.84 181.56 o 11 15 -4 386.89 268.00 182.87 o 13 15 -4 238.57 303.08 114.31 o 0 16 -4 385.31 139.21 199.30 o 2 16 -4 462.25 339.62 153.75 o 4 16 -4 231.36 205.08 182.87 o 6 16 -4 5229.81 4259.75 464.35 o 8 16 -4 102.64 -8.80 127.17 o 10 16 -4 1320.89 1282.81 260.94 o 12 16 -4 44.78 -67.22 128.04 o 14 16 -4 410.00 245.23 223.53 o 1 17 -4 1118.78 726.29 178.42 o 3 17 -4 870.12 599.90 141.40 o 5 17 -4 203.32 196.39 130.15 o 7 17 -4 126.63 82.05 145.88 o 9 17 -4 1480.30 1446.07 274.73 o 11 17 -4 557.31 555.07 151.39 o 13 17 -4 515.84 656.06 294.06 o 0 18 -4 966.03 462.87 368.93 o 2 18 -4 127.90 20.37 116.46 o 4 18 -4 3.42 91.70 104.95 o 6 18 -4 679.80 778.91 176.20 o 8 18 -4 39.63 0.06 146.72 o 10 18 -4 752.27 625.65 237.63 o 12 18 -4 194.27 67.27 193.14 o 1 19 -4 509.39 248.06 154.10 o 3 19 -4 439.58 296.96 112.71 o 5 19 -4 868.66 614.29 136.84 o 7 19 -4 841.29 821.57 198.42 o 9 19 -4 4477.00 4247.37 444.08 o 11 19 -4 81.66 20.14 146.45 o 0 20 -4 2728.07 1400.20 719.40 o 2 20 -4 341.07 244.09 112.42 o 4 20 -4 1279.56 1002.03 151.80 o 6 20 -4 665.49 895.86 322.32 o 8 20 -4 239.93 10.27 108.80 o 10 20 -4 48.66 -19.91 107.50 o 1 21 -4 454.52 427.42 183.67 o 3 21 -4 6.32 74.51 138.58 o 5 21 -4 473.25 756.64 193.48 o 7 21 -4 159.62 289.68 128.11 o 9 21 -4 1810.95 1545.62 208.49 o 0 22 -4 338.44 384.12 186.63 o 2 22 -4 284.80 176.52 158.43 o 4 22 -4 3.37 -84.68 107.84 o 6 22 -4 162.50 42.09 92.92 o 8 22 -4 36.89 0.68 95.51 o 1 23 -4 1034.06 1323.21 301.65 o 3 23 -4 1073.59 839.58 393.88 o 5 23 -4 218.92 235.29 191.65 o 7 23 -4 151.89 180.32 91.17 o 0 24 -4 1128.46 1404.09 327.69 o 2 24 -4 399.91 161.54 117.09 o 4 24 -4 467.70 482.62 181.90 o 6 24 -4 160.71 158.70 206.73 o 1 25 -4 290.92 293.16 115.24 o 3 25 -4 114.73 93.20 147.57 o 6 1 -3 3078.26 3354.37 334.52 o 8 1 -3 592.61 978.35 311.42 o 10 1 -3 826.29 1193.84 259.33 o 12 1 -3 7054.66 7159.73 497.44 o 14 1 -3 692.81 936.45 266.56 o 16 1 -3 3065.51 3008.04 420.12 o 18 1 -3 583.38 373.23 159.43 o 1 2 -3 1280.51 1368.29 125.06 o 5 2 -3 9255.83 9021.32 1128.48 o 7 2 -3 4971.60 5227.01 492.55 o 9 2 -3 292.07 297.39 157.50 o 11 2 -3 2263.98 2822.97 361.33 o 13 2 -3 1058.64 999.04 246.39 o 15 2 -3 769.48 542.29 136.02 o 17 2 -3 298.06 88.60 145.53 o 19 2 -3 119.47 151.36 213.16 o 4 3 -3 6074.80 4900.20 642.36 o 6 3 -3 2990.67 3016.51 436.20 o 8 3 -3 2098.33 2716.58 303.07 o 10 3 -3 823.94 957.53 193.35 o 12 3 -3 10206.37 9284.08 556.76 o 14 3 -3 465.90 423.73 120.56 o 16 3 -3 1497.68 1684.29 440.54 o 18 3 -3 239.93 161.11 147.34 o 1 4 -3 6480.53 5904.98 716.15 o 5 4 -3 475.11 798.62 221.36 o 7 4 -3 634.15 503.10 207.25 o 9 4 -3 1289.70 1688.12 242.40 o 11 4 -3 1012.67 919.55 204.07 o 13 4 -3 82.85 126.37 111.43 o 15 4 -3 310.98 269.06 116.29 o 17 4 -3 989.57 730.77 235.46 o 2 5 -3 4642.02 3854.19 470.92 o 4 5 -3 5067.80 4227.08 403.65 o 6 5 -3 787.63 720.49 210.50 o 8 5 -3 2868.07 2976.76 466.58 o 10 5 -3 1492.66 1300.67 219.42 o 12 5 -3 2894.12 2699.97 225.49 o 14 5 -3 449.39 230.82 105.46 o 16 5 -3 432.52 322.79 135.44 o 18 5 -3 32.09 51.04 156.93 o 3 6 -3 1594.62 1299.92 238.72 o 5 6 -3 4910.96 4186.86 407.99 o 7 6 -3 447.23 440.88 95.53 o 9 6 -3 733.60 899.59 224.61 o 11 6 -3 2225.42 2565.81 327.55 o 13 6 -3 2158.72 2239.26 210.09 o 15 6 -3 314.28 333.77 103.93 o 17 6 -3 59.13 30.59 127.82 o 2 7 -3 3862.93 3385.43 468.75 o 4 7 -3 4339.17 4570.34 620.66 o 6 7 -3 5618.64 4921.18 470.33 o 8 7 -3 1839.45 1518.37 150.47 o 10 7 -3 381.33 295.68 214.06 o 12 7 -3 3076.20 2563.82 259.68 o 14 7 -3 298.21 172.39 107.62 o 16 7 -3 559.22 390.67 108.99 o 18 7 -3 57.12 200.05 143.00 o 3 8 -3 3143.94 2595.50 379.78 o 5 8 -3 924.32 1039.50 247.40 o 7 8 -3 3223.86 2896.03 250.11 o 9 8 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