#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:23:47 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199109 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/21/2242131.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_2242131 _cell_angle_alpha 90.000 _cell_angle_beta 104.763 _cell_angle_gamma 90.000 _cell_length_a 5.8494 _cell_length_b 12.6458 _cell_length_c 9.5658 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file su5377Isup2.hkl _cod_data_source_block I _shelx_title ' mo_161025Oishi_kdm1_0m_a.res in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 86.97 _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 0 -14 0 453.21 474.68 21.80 o 1 -14 0 486.07 502.89 29.97 o 2 -14 0 56.71 49.58 8.45 o 1 -13 0 86.62 117.89 11.12 o 2 -13 0 8.42 4.09 2.73 o 3 -13 0 85.04 85.82 14.95 o 0 -12 0 23.72 37.60 10.27 o 1 -12 0 56.15 80.88 19.53 o 2 -12 0 57.15 74.18 11.03 o 3 -12 0 951.33 887.37 42.46 o 4 -12 0 429.68 414.28 22.38 o 1 -11 0 757.68 775.56 20.92 o 2 -11 0 139.33 121.14 7.73 o 3 -11 0 31.87 51.15 11.73 o 4 -11 0 4.06 0.75 4.01 o 0 -10 0 2350.45 2384.21 63.24 o 1 -10 0 131.09 126.88 6.67 o 2 -10 0 145.24 146.86 6.72 o 3 -10 0 494.32 508.62 21.40 o 4 -10 0 117.74 128.17 8.33 o 5 -10 0 201.52 224.52 17.98 o 1 -9 0 1168.17 1167.23 18.35 o 2 -9 0 252.46 253.48 8.32 o 3 -9 0 526.32 485.59 14.17 o 4 -9 0 82.91 81.46 16.83 o 5 -9 0 198.60 195.17 14.50 o 0 -8 0 2861.75 2898.39 45.55 o 1 -8 0 1211.02 1246.50 20.93 o 2 -8 0 299.09 325.93 8.57 o 3 -8 0 444.99 422.72 16.17 o 4 -8 0 232.39 231.45 12.50 o 5 -8 0 40.29 31.31 6.00 o 1 -7 0 47.87 53.98 3.48 o 2 -7 0 868.47 867.23 16.49 o 3 -7 0 131.42 126.71 7.58 o 4 -7 0 398.65 387.95 14.61 o 5 -7 0 79.36 85.86 7.55 o 0 -6 0 212.96 246.89 10.57 o 1 -6 0 272.26 236.73 6.03 o 2 -6 0 222.51 223.96 6.80 o 3 -6 0 3.31 7.02 1.63 o 4 -6 0 634.18 635.66 19.67 o 5 -6 0 59.73 84.35 7.89 o 6 -6 0 76.88 72.63 15.43 o 1 -5 0 921.19 922.08 12.64 o 2 -5 0 66.53 57.99 4.22 o 3 -5 0 408.03 401.58 14.84 o 4 -5 0 252.77 250.70 9.02 o 5 -5 0 143.43 137.91 8.83 o 6 -5 0 6.94 -1.06 3.60 o 0 -4 0 1420.87 1462.28 23.12 o 1 -4 0 540.17 540.55 8.59 o 2 -4 0 801.72 800.55 13.15 o 3 -4 0 332.24 319.06 11.61 o 4 -4 0 1424.48 1354.54 27.28 o 5 -4 0 389.67 378.51 39.83 o 6 -4 0 51.57 76.06 8.50 o 1 -3 0 944.04 919.03 11.49 o 2 -3 0 2219.87 2178.03 27.01 o 3 -3 0 41.25 43.99 4.95 o 4 -3 0 333.32 336.08 9.90 o 5 -3 0 27.32 39.78 3.68 o 6 -3 0 211.83 210.16 27.23 o 0 -2 0 3677.44 3471.04 128.50 o 1 -2 0 317.73 314.93 5.27 o 2 -2 0 331.75 306.89 7.44 o 3 -2 0 797.38 781.57 15.26 o 4 -2 0 1257.75 1256.75 20.42 o 5 -2 0 126.29 138.34 6.84 o 6 -2 0 46.01 45.47 15.52 o 1 -1 0 1642.33 1620.01 44.81 o 2 -1 0 1544.40 1525.02 19.80 o 3 -1 0 484.90 507.40 16.78 o 4 -1 0 542.42 555.16 24.73 o 5 -1 0 149.73 162.48 7.44 o 6 -1 0 476.05 483.36 19.35 o 1 0 0 7563.52 7046.83 114.71 o 2 0 0 3.18 2.32 0.70 o 3 0 0 19.43 18.05 2.70 o 4 0 0 469.51 494.48 17.34 o 5 0 0 218.69 193.28 8.48 o 6 0 0 390.75 415.54 16.16 o 1 1 0 1647.89 1597.90 15.61 o 2 1 0 1548.61 1520.97 19.00 o 3 1 0 488.70 516.57 12.79 o 4 1 0 540.73 534.49 13.86 o 5 1 0 148.85 167.65 8.23 o 6 1 0 469.82 448.40 16.22 o 0 2 0 3830.30 3734.54 92.59 o 1 2 0 329.74 327.44 6.34 o 2 2 0 325.07 294.78 6.94 o 3 2 0 791.35 772.29 14.74 o 4 2 0 1270.25 1267.31 21.21 o 5 2 0 126.05 131.46 7.46 o 6 2 0 41.33 32.63 5.11 o 1 3 0 937.62 938.85 11.84 o 2 3 0 2229.41 2136.40 36.06 o 3 3 0 40.91 39.53 3.31 o 4 3 0 337.25 327.97 8.71 o 5 3 0 26.67 28.44 5.31 o 6 3 0 220.99 227.07 19.69 o 0 4 0 1407.83 1445.20 23.13 o 1 4 0 544.01 544.66 8.36 o 2 4 0 812.60 786.97 15.22 o 3 4 0 333.78 327.53 6.95 o 4 4 0 1440.09 1341.13 21.88 o 5 4 0 385.05 370.22 10.79 o 6 4 0 51.53 49.84 17.34 o 1 5 0 907.43 916.91 17.40 o 2 5 0 71.95 66.04 2.87 o 3 5 0 415.92 423.34 8.79 o 4 5 0 246.53 249.98 7.29 o 5 5 0 148.32 140.58 8.31 o 6 5 0 5.28 6.78 7.30 o 0 6 0 237.55 268.18 10.87 o 1 6 0 253.69 226.49 6.04 o 2 6 0 205.34 206.82 6.35 o 3 6 0 3.23 3.29 2.22 o 4 6 0 615.69 604.32 11.44 o 5 6 0 62.54 78.89 22.33 o 6 6 0 75.09 79.65 14.50 o 1 7 0 41.03 49.96 4.38 o 2 7 0 847.75 864.93 13.32 o 3 7 0 131.04 127.27 7.03 o 4 7 0 394.76 401.39 17.58 o 5 7 0 74.10 82.59 10.05 o 0 8 0 2783.74 2732.16 55.61 o 1 8 0 1206.81 1215.03 23.25 o 2 8 0 304.20 308.36 8.14 o 3 8 0 458.92 465.62 11.89 o 4 8 0 231.00 242.17 15.78 o 5 8 0 42.08 32.44 8.88 o 1 9 0 1168.50 1174.92 22.98 o 2 9 0 257.08 246.11 7.70 o 3 9 0 528.14 511.36 16.41 o 4 9 0 80.01 82.03 7.92 o 5 9 0 192.44 166.61 16.63 o 0 10 0 2346.80 2382.72 64.20 o 1 10 0 124.77 130.39 6.19 o 2 10 0 139.95 145.94 6.33 o 3 10 0 468.70 468.21 16.35 o 4 10 0 114.30 101.52 13.81 o 5 10 0 199.81 173.49 17.67 o 1 11 0 780.40 779.50 19.70 o 2 11 0 145.10 142.88 6.79 o 3 11 0 33.99 24.21 6.08 o 4 11 0 4.59 10.73 6.04 o 1 12 0 52.96 65.89 5.52 o 2 12 0 58.14 64.26 8.62 o 3 12 0 976.19 989.03 34.38 o 4 12 0 436.37 447.70 32.99 o 1 13 0 89.16 113.70 10.06 o 2 13 0 8.90 6.26 6.35 o 3 13 0 86.20 104.21 17.77 o 0 14 0 457.06 424.97 24.38 o 1 14 0 493.61 510.86 24.01 o 2 14 0 58.07 56.27 11.77 o -2 -14 1 177.12 183.06 18.42 o -1 -14 1 66.19 111.41 20.04 o 0 -14 1 10.01 10.52 4.83 o 1 -14 1 226.72 234.92 16.76 o 2 -14 1 41.69 29.73 8.15 o -3 -13 1 73.67 101.14 9.99 o -2 -13 1 98.04 102.54 15.45 o -1 -13 1 774.97 744.05 25.08 o 0 -13 1 184.99 177.93 10.11 o 1 -13 1 493.35 546.53 26.62 o 2 -13 1 402.28 380.13 19.54 o 3 -13 1 142.03 141.70 17.03 o -4 -12 1 93.99 93.34 12.83 o -3 -12 1 375.24 383.31 27.26 o -2 -12 1 120.81 104.78 20.55 o -1 -12 1 250.40 230.44 9.42 o 0 -12 1 92.37 101.47 8.55 o 1 -12 1 166.33 168.43 11.62 o 2 -12 1 152.09 119.78 18.94 o 3 -12 1 94.89 100.95 10.62 o -4 -11 1 102.64 112.16 10.63 o -3 -11 1 273.43 261.52 13.07 o -2 -11 1 388.65 376.97 11.64 o -1 -11 1 471.64 461.56 13.98 o 0 -11 1 88.76 103.43 7.08 o 1 -11 1 105.43 126.77 5.96 o 2 -11 1 127.26 133.34 17.12 o 3 -11 1 498.61 493.69 19.95 o 4 -11 1 12.05 4.16 6.39 o -5 -10 1 4.59 3.72 8.52 o -4 -10 1 44.47 43.45 5.65 o -3 -10 1 513.37 505.83 12.62 o -2 -10 1 66.74 85.81 5.80 o -1 -10 1 104.86 113.49 5.38 o 0 -10 1 320.54 329.04 11.36 o 1 -10 1 565.99 600.36 14.68 o 2 -10 1 115.77 106.53 8.28 o 3 -10 1 577.50 580.02 23.53 o 4 -10 1 609.66 637.67 24.44 o -5 -9 1 256.02 249.54 13.23 o -4 -9 1 37.61 36.65 10.27 o -3 -9 1 210.00 227.08 8.19 o -2 -9 1 1192.30 1164.85 19.21 o -1 -9 1 815.05 859.68 14.95 o 0 -9 1 789.42 813.13 16.12 o 1 -9 1 970.70 977.54 18.56 o 2 -9 1 39.57 44.27 5.91 o 3 -9 1 732.14 759.01 32.04 o 4 -9 1 439.88 416.90 40.84 o 5 -9 1 155.29 171.33 11.41 o -5 -8 1 79.79 88.10 7.57 o -4 -8 1 160.01 185.78 9.90 o -3 -8 1 100.03 94.89 5.00 o -2 -8 1 19.68 24.47 2.76 o -1 -8 1 198.42 207.46 6.53 o 0 -8 1 466.37 439.54 11.53 o 1 -8 1 310.51 327.78 9.57 o 2 -8 1 210.18 194.71 12.32 o 3 -8 1 383.19 378.35 14.34 o 4 -8 1 176.24 169.90 10.75 o 5 -8 1 7.95 9.80 3.33 o -6 -7 1 39.21 52.59 13.36 o -5 -7 1 22.70 32.56 9.11 o -4 -7 1 89.93 91.61 9.96 o -3 -7 1 200.95 204.13 6.86 o -2 -7 1 806.86 790.49 13.32 o -1 -7 1 939.84 926.65 15.41 o 0 -7 1 190.39 191.61 6.51 o 1 -7 1 98.24 92.51 4.26 o 2 -7 1 516.60 521.99 12.90 o 3 -7 1 63.52 61.09 5.11 o 4 -7 1 73.04 100.78 6.71 o 5 -7 1 602.41 590.67 34.58 o -6 -6 1 97.80 87.33 14.85 o -5 -6 1 435.38 407.11 14.11 o -4 -6 1 871.16 818.66 18.19 o -3 -6 1 119.69 121.43 5.34 o -2 -6 1 1068.32 1078.90 17.55 o -1 -6 1 1398.00 1448.60 19.32 o 0 -6 1 2084.59 2157.00 26.01 o 1 -6 1 1924.59 2043.53 25.26 o 2 -6 1 481.79 469.30 11.59 o 3 -6 1 942.28 945.33 18.30 o 4 -6 1 139.83 144.33 7.40 o 5 -6 1 236.03 231.75 11.55 o -6 -5 1 352.94 382.96 20.07 o -5 -5 1 3.57 7.70 3.38 o -4 -5 1 921.31 885.16 19.89 o -3 -5 1 356.07 361.69 8.52 o -2 -5 1 726.88 714.19 15.93 o -1 -5 1 4595.72 4626.27 49.72 o 0 -5 1 625.51 642.96 11.85 o 1 -5 1 505.55 551.53 9.01 o 2 -5 1 2689.28 2663.85 36.55 o 3 -5 1 87.00 82.84 6.52 o 4 -5 1 724.28 726.88 12.67 o 5 -5 1 174.74 193.30 9.06 o 6 -5 1 7.59 9.81 4.65 o -6 -4 1 0.72 21.36 6.06 o -5 -4 1 599.35 581.86 16.08 o -4 -4 1 739.72 736.00 13.64 o -3 -4 1 126.91 118.22 4.88 o -2 -4 1 101.91 119.79 4.35 o -1 -4 1 595.65 610.99 9.46 o 0 -4 1 1492.74 1471.77 19.32 o 1 -4 1 510.27 536.41 11.75 o 2 -4 1 65.78 74.07 4.57 o 3 -4 1 148.04 161.84 5.97 o 4 -4 1 170.09 180.35 11.54 o 5 -4 1 584.81 570.83 16.53 o 6 -4 1 3.08 -6.00 6.00 o -6 -3 1 578.84 573.84 20.37 o -5 -3 1 935.02 882.28 20.54 o -4 -3 1 56.66 67.70 5.63 o -3 -3 1 1067.04 1129.30 19.91 o -2 -3 1 1970.68 2038.77 30.45 o -1 -3 1 1853.92 1895.14 19.99 o 0 -3 1 874.94 901.57 13.77 o 1 -3 1 3417.86 3391.41 39.09 o 2 -3 1 919.58 868.52 15.60 o 3 -3 1 495.36 474.17 9.33 o 4 -3 1 29.75 30.70 3.50 o 5 -3 1 13.09 19.18 5.94 o 6 -3 1 314.40 295.59 17.12 o -6 -2 1 510.12 503.14 22.23 o -5 -2 1 14.85 16.85 3.50 o -4 -2 1 348.23 333.20 13.29 o -3 -2 1 1407.42 1400.58 23.22 o 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10.43 o 4 3 1 31.40 32.18 5.67 o 5 3 1 14.18 25.53 4.14 o 6 3 1 314.14 325.54 15.80 o -5 4 1 581.06 587.66 19.10 o -4 4 1 718.17 685.91 15.06 o -3 4 1 127.93 120.32 4.30 o -2 4 1 99.66 120.84 3.44 o -1 4 1 590.80 602.99 10.37 o 0 4 1 1491.16 1485.62 19.43 o 1 4 1 501.28 507.00 9.47 o 2 4 1 66.45 83.58 4.11 o 3 4 1 139.49 137.62 4.87 o 4 4 1 180.73 175.67 7.27 o 5 4 1 579.20 595.00 16.95 o 6 4 1 3.24 4.87 4.34 o -6 5 1 353.78 369.79 27.35 o -5 5 1 4.86 5.26 2.79 o -4 5 1 926.84 897.31 15.39 o -3 5 1 350.89 364.22 9.75 o -2 5 1 744.95 772.64 14.67 o -1 5 1 4609.04 4706.87 43.12 o 0 5 1 613.61 642.14 14.49 o 1 5 1 486.84 531.21 10.08 o 2 5 1 2707.35 2735.78 30.66 o 3 5 1 83.42 80.04 4.47 o 4 5 1 722.13 674.39 21.80 o 5 5 1 168.15 169.18 11.31 o -6 6 1 97.76 86.55 12.46 o -5 6 1 442.27 430.35 22.79 o -4 6 1 873.63 852.11 14.92 o -3 6 1 123.42 125.39 5.58 o -2 6 1 1067.08 1126.67 16.17 o -1 6 1 1392.10 1437.83 25.10 o 0 6 1 2098.31 2148.24 23.68 o 1 6 1 1951.01 2059.67 30.08 o 2 6 1 476.91 459.09 12.71 o 3 6 1 943.65 962.71 18.11 o 4 6 1 143.75 149.94 11.66 o 5 6 1 244.84 214.62 9.41 o -6 7 1 37.50 40.94 9.31 o -5 7 1 22.15 20.02 3.74 o -4 7 1 96.35 95.58 7.05 o -3 7 1 200.86 205.23 6.45 o -2 7 1 798.16 782.12 14.35 o -1 7 1 971.53 977.12 14.96 o 0 7 1 180.68 169.88 6.58 o 1 7 1 99.95 97.66 5.71 o 2 7 1 500.10 521.29 14.70 o 3 7 1 69.42 81.43 4.67 o 4 7 1 81.71 85.50 10.01 o 5 7 1 604.38 600.52 27.16 o -5 8 1 80.75 63.79 10.18 o -4 8 1 165.61 173.52 6.48 o -3 8 1 101.72 93.09 6.13 o -2 8 1 22.98 24.01 2.60 o -1 8 1 203.43 210.29 7.11 o 0 8 1 475.96 459.11 12.03 o 1 8 1 293.40 319.97 8.17 o 2 8 1 215.95 218.59 8.32 o 3 8 1 382.17 377.52 11.81 o 4 8 1 173.99 170.23 12.67 o 5 8 1 6.64 6.85 4.94 o -5 9 1 250.90 215.44 15.76 o -4 9 1 38.35 33.12 3.36 o -3 9 1 213.18 220.46 7.92 o -2 9 1 1216.87 1208.39 20.25 o -1 9 1 791.92 827.17 15.26 o 0 9 1 802.41 845.07 15.46 o 1 9 1 978.93 1012.73 18.26 o 2 9 1 39.33 47.43 4.97 o 3 9 1 736.56 736.28 18.30 o 4 9 1 437.51 428.63 19.07 o 5 9 1 155.90 149.37 14.16 o -5 10 1 4.83 -2.19 6.22 o -4 10 1 49.28 43.79 8.18 o -3 10 1 524.95 513.28 19.77 o -2 10 1 63.40 93.62 6.75 o -1 10 1 106.24 111.51 5.81 o 0 10 1 327.60 355.04 11.59 o 1 10 1 559.22 560.71 11.71 o 2 10 1 112.98 115.40 7.55 o 3 10 1 574.72 551.94 18.62 o 4 10 1 610.42 610.41 29.46 o -4 11 1 103.80 103.40 22.48 o -3 11 1 268.90 252.27 12.49 o -2 11 1 381.72 373.81 14.51 o -1 11 1 462.69 472.06 12.79 o 0 11 1 95.71 108.75 7.06 o 1 11 1 116.61 117.40 7.48 o 2 11 1 132.93 134.01 8.31 o 3 11 1 499.45 411.98 18.48 o 4 11 1 11.72 7.80 4.62 o -4 12 1 89.89 83.31 16.19 o -3 12 1 365.13 353.57 14.79 o -2 12 1 116.04 91.08 9.72 o -1 12 1 245.89 256.28 11.80 o 0 12 1 94.17 87.72 7.83 o 1 12 1 164.11 156.94 8.48 o 2 12 1 151.95 122.77 23.68 o 3 12 1 94.56 85.45 11.09 o -3 13 1 74.85 100.94 13.44 o -2 13 1 94.31 101.63 11.76 o -1 13 1 774.83 805.68 56.68 o 0 13 1 178.65 173.74 9.91 o 1 13 1 481.98 497.12 18.28 o 2 13 1 400.66 385.33 20.52 o 3 13 1 147.09 150.39 17.18 o -2 14 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