#------------------------------------------------------------------------------ #$Date: 2023-07-20 05:04:32 +0300 (Thu, 20 Jul 2023) $ #$Revision: 285294 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/21/2312156.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_2312156 _cell_angle_alpha 90.000 _cell_angle_beta 113.225 _cell_angle_gamma 90.000 _cell_length_a 11.3873 _cell_length_b 9.0517 _cell_length_c 14.4136 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.7992 _cod_data_source_file dg3041Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in P2/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.24 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, 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 2 0 0 4123.77 4412.17 35.41 o 4 0 0 270.16 291.44 4.72 o 6 0 0 5413.27 5374.22 146.65 o 8 0 0 1297.57 1228.91 31.39 o 10 0 0 207.34 209.09 23.16 o 12 0 0 1553.53 1607.40 46.31 o 0 1 0 1845.96 1927.07 14.96 o 1 1 0 7118.24 7353.08 43.11 o 2 1 0 1971.92 2046.31 14.42 o 3 1 0 1622.99 1634.96 12.75 o 4 1 0 178.70 197.80 3.57 o 5 1 0 3079.63 3124.52 26.36 o 6 1 0 4007.61 4100.62 34.18 o 7 1 0 638.65 586.39 9.33 o 8 1 0 335.36 322.86 8.05 o 9 1 0 1140.74 1135.39 22.49 o 10 1 0 15.93 18.85 5.24 o 11 1 0 484.58 477.31 20.83 o 12 1 0 37.15 33.97 9.72 o 13 1 0 284.36 283.41 28.38 o 0 2 0 292.30 250.81 3.35 o 1 2 0 953.01 1016.44 7.85 o 2 2 0 238.33 191.75 3.21 o 3 2 0 6461.47 6291.08 44.26 o 4 2 0 1994.20 1887.30 22.26 o 5 2 0 943.04 916.69 17.43 o 6 2 0 516.78 562.06 8.19 o 7 2 0 4156.13 4244.99 39.56 o 8 2 0 249.22 235.53 7.65 o 9 2 0 686.49 722.59 15.57 o 10 2 0 2180.10 2099.43 43.85 o 11 2 0 24.63 40.91 9.16 o 12 2 0 313.36 345.06 27.86 o 0 3 0 1818.95 1778.81 14.11 o 1 3 0 1055.74 1128.62 8.70 o 2 3 0 1521.71 1368.14 13.00 o 3 3 0 46.76 78.50 4.59 o 4 3 0 5437.99 5476.69 45.68 o 5 3 0 650.33 615.80 11.11 o 6 3 0 1204.43 1232.47 21.29 o 7 3 0 257.00 254.03 5.27 o 8 3 0 1294.72 1281.57 19.20 o 9 3 0 517.04 479.25 14.63 o 10 3 0 1198.53 1253.85 46.60 o 11 3 0 0.08 22.51 12.28 o 12 3 0 270.77 313.48 47.25 o 0 4 0 1192.47 1207.53 14.67 o 1 4 0 20.92 37.10 1.94 o 2 4 0 1710.00 1731.27 16.34 o 3 4 0 2940.44 2916.48 27.34 o 4 4 0 253.05 268.08 6.81 o 5 4 0 2710.17 2718.99 27.77 o 6 4 0 171.41 157.69 6.80 o 7 4 0 352.84 344.67 11.06 o 8 4 0 885.49 861.86 22.07 o 9 4 0 1561.59 1548.28 26.28 o 10 4 0 107.19 123.01 12.98 o 11 4 0 863.85 918.12 31.43 o 12 4 0 12.70 6.23 10.83 o 0 5 0 2096.33 2055.62 30.48 o 1 5 0 106.39 104.79 3.73 o 2 5 0 349.69 306.12 5.15 o 3 5 0 3426.83 3407.70 30.86 o 4 5 0 37.12 41.36 4.66 o 5 5 0 39.88 44.15 4.49 o 6 5 0 801.85 804.16 15.18 o 7 5 0 569.48 559.61 16.19 o 8 5 0 405.18 392.91 14.96 o 9 5 0 630.65 640.56 23.80 o 10 5 0 502.87 483.59 17.88 o 11 5 0 246.57 231.29 27.81 o 0 6 0 1.24 7.25 2.59 o 1 6 0 539.98 521.17 7.81 o 2 6 0 2692.01 2684.26 24.76 o 3 6 0 235.55 217.90 7.15 o 4 6 0 950.78 944.35 12.06 o 5 6 0 1024.51 1010.24 17.20 o 6 6 0 259.00 280.72 9.68 o 7 6 0 247.43 231.99 10.42 o 8 6 0 898.60 896.36 22.56 o 9 6 0 0.06 8.35 5.94 o 10 6 0 435.09 403.03 16.95 o 11 6 0 264.14 285.23 23.98 o 0 7 0 166.08 163.14 7.99 o 1 7 0 1242.50 1213.14 16.81 o 2 7 0 20.42 21.25 3.66 o 3 7 0 1945.82 1956.24 20.68 o 4 7 0 268.55 261.38 6.94 o 5 7 0 101.62 117.85 6.80 o 6 7 0 1095.69 1102.45 19.68 o 7 7 0 622.13 613.53 15.18 o 8 7 0 3.55 5.41 6.51 o 9 7 0 807.43 785.90 26.90 o 10 7 0 52.62 48.46 10.28 o 0 8 0 373.37 381.46 21.20 o 1 8 0 205.05 214.05 8.55 o 2 8 0 2063.90 2044.12 26.46 o 3 8 0 37.51 40.79 4.82 o 4 8 0 279.45 274.60 12.53 o 5 8 0 970.77 983.83 19.59 o 6 8 0 374.04 365.18 12.73 o 7 8 0 735.29 736.78 23.46 o 8 8 0 36.43 36.50 11.18 o 9 8 0 24.10 18.36 10.36 o 0 9 0 363.95 392.37 15.95 o 1 9 0 94.28 95.26 7.11 o 2 9 0 638.00 651.68 14.46 o 3 9 0 313.55 303.98 12.73 o 4 9 0 925.54 945.86 21.35 o 5 9 0 62.28 56.46 7.32 o 6 9 0 1146.60 1165.50 32.50 o 7 9 0 115.81 126.18 10.13 o 0 10 0 6.40 9.35 6.47 o 1 10 0 423.18 403.64 12.52 o 2 10 0 65.56 62.21 9.40 o 3 10 0 1104.05 1107.24 24.08 o 4 10 0 52.01 56.53 7.97 o 5 10 0 686.92 661.51 19.85 o 6 10 0 4.87 -2.60 6.01 o 0 11 0 704.07 693.89 40.32 o 1 11 0 590.26 603.42 16.02 o 2 11 0 205.89 211.93 13.07 o 3 11 0 130.97 134.07 12.30 o -13 0 1 506.20 511.97 48.15 o -11 0 1 916.75 932.64 44.15 o -9 0 1 3815.28 3695.91 68.79 o -7 0 1 457.23 358.73 18.49 o -5 0 1 5202.19 5248.65 98.25 o -3 0 1 4190.67 4374.43 35.53 o -1 0 1 25299.25 27157.54 233.40 o 1 0 1 2917.74 2878.64 29.38 o 3 0 1 323.53 379.90 5.62 o 5 0 1 12498.95 12940.78 126.05 o 7 0 1 363.51 314.65 19.60 o 9 0 1 49.96 62.38 12.45 o 11 0 1 581.32 691.52 50.29 o -13 1 1 47.97 49.52 10.92 o -12 1 1 446.01 415.99 20.38 o -11 1 1 1.82 -7.14 7.14 o -10 1 1 1786.54 1873.44 31.62 o -9 1 1 539.98 499.95 13.74 o -8 1 1 471.81 470.90 7.86 o -7 1 1 3057.69 3086.44 29.66 o -6 1 1 1826.48 1822.17 17.17 o -5 1 1 879.20 828.78 9.31 o -4 1 1 1212.60 1127.96 12.45 o -3 1 1 173.50 172.96 3.32 o -2 1 1 12959.00 13143.72 85.39 o -1 1 1 553.44 497.16 4.34 o 0 1 1 12378.79 12770.94 81.90 o 1 1 1 9321.19 9331.01 61.17 o 2 1 1 872.76 928.27 6.71 o 3 1 1 42.18 54.93 1.96 o 4 1 1 3694.66 3885.57 29.59 o 5 1 1 368.32 304.84 5.23 o 6 1 1 356.22 282.18 6.45 o 7 1 1 693.54 728.23 11.06 o 8 1 1 201.35 202.12 10.28 o 9 1 1 0.30 0.50 4.51 o 10 1 1 594.62 629.71 21.82 o 11 1 1 29.57 20.20 12.30 o 12 1 1 1366.72 1421.09 54.21 o -13 2 1 237.32 237.94 19.08 o -12 2 1 97.97 87.66 15.81 o -11 2 1 625.00 630.90 23.83 o -10 2 1 894.33 927.10 27.04 o -9 2 1 121.27 120.91 8.18 o -8 2 1 2267.86 2278.81 40.94 o -7 2 1 415.55 436.64 9.63 o -6 2 1 1989.03 2034.58 28.26 o -5 2 1 1162.55 1132.60 17.95 o -4 2 1 213.91 174.54 5.32 o -3 2 1 790.32 979.43 11.70 o -2 2 1 38508.42 41243.45 272.81 o -1 2 1 15.77 4.04 0.94 o 0 2 1 1168.54 1031.56 6.54 o 1 2 1 3279.99 3436.57 20.16 o 2 2 1 48.39 76.09 2.39 o 3 2 1 5941.14 6107.03 45.14 o 4 2 1 2131.72 2056.45 18.55 o 5 2 1 34.02 21.41 2.03 o 6 2 1 2420.76 2425.23 26.42 o 7 2 1 460.10 441.67 10.10 o 8 2 1 574.27 576.23 12.32 o 9 2 1 567.63 591.93 14.07 o 10 2 1 145.61 163.96 19.78 o 11 2 1 519.58 526.85 61.51 o 12 2 1 361.04 391.76 30.40 o -12 3 1 156.03 176.32 18.18 o -11 3 1 549.38 549.74 22.71 o -10 3 1 13.87 10.31 4.77 o -9 3 1 1221.27 1230.39 23.86 o -8 3 1 17.92 17.11 3.78 o -7 3 1 752.19 770.04 16.56 o -6 3 1 47.17 55.90 5.08 o -5 3 1 6679.60 6674.51 64.62 o -4 3 1 0.76 2.29 2.06 o -3 3 1 5807.07 5755.52 59.57 o -2 3 1 2864.62 2804.62 26.85 o -1 3 1 1369.81 1499.60 9.87 o 0 3 1 1159.83 1160.01 7.69 o 1 3 1 3974.50 3836.81 23.95 o 2 3 1 515.12 492.93 5.96 o 3 3 1 3648.93 3548.81 31.32 o 4 3 1 80.04 97.72 4.80 o 5 3 1 1940.39 1960.50 21.34 o 6 3 1 0.90 2.17 1.52 o 7 3 1 2631.79 2629.20 26.00 o 8 3 1 543.77 554.45 12.45 o 9 3 1 1745.17 1767.47 31.28 o 10 3 1 160.22 174.04 19.54 o 11 3 1 75.92 62.97 15.13 o 12 3 1 2.74 14.01 12.88 o -12 4 1 716.74 761.38 28.70 o -11 4 1 405.28 453.92 18.59 o -10 4 1 149.83 162.60 9.95 o -9 4 1 809.55 785.53 17.71 o -8 4 1 10.16 10.23 4.14 o -7 4 1 656.03 657.69 14.68 o -6 4 1 3930.88 3902.37 40.18 o -5 4 1 430.67 412.38 8.85 o -4 4 1 1336.51 1294.04 16.61 o -3 4 1 2796.78 2770.74 29.62 o -2 4 1 243.83 228.59 4.30 o -1 4 1 6.15 5.69 1.34 o 0 4 1 1160.07 1082.36 8.93 o 1 4 1 1315.75 1354.84 11.02 o 2 4 1 1281.94 1166.36 13.05 o 3 4 1 587.24 598.62 8.59 o 4 4 1 1662.97 1708.77 22.87 o 5 4 1 2.72 6.30 2.92 o 6 4 1 1674.89 1685.25 19.36 o 7 4 1 41.39 49.59 7.38 o 8 4 1 2437.12 2393.64 38.21 o 9 4 1 252.80 260.69 12.78 o 10 4 1 1737.98 1779.49 33.57 o 11 4 1 2.64 8.72 12.00 o -12 5 1 583.56 619.27 40.53 o -11 5 1 338.84 375.66 21.42 o -10 5 1 391.48 377.74 21.15 o -9 5 1 459.76 430.01 25.68 o -8 5 1 1460.11 1460.96 24.98 o -7 5 1 15.39 26.02 4.53 o -6 5 1 20.57 9.21 3.13 o -5 5 1 1784.17 1799.44 21.43 o -4 5 1 113.81 110.01 5.24 o -3 5 1 171.45 162.58 4.31 o -2 5 1 820.57 785.53 9.94 o -1 5 1 464.29 474.36 7.07 o 0 5 1 2215.11 2182.62 16.29 o 1 5 1 78.79 64.85 3.11 o 2 5 1 1770.44 1760.17 16.04 o 3 5 1 1294.84 1341.88 15.63 o 4 5 1 2323.80 2344.90 25.64 o 5 5 1 236.57 249.80 5.86 o 6 5 1 4.94 3.23 3.80 o 7 5 1 2615.95 2502.88 39.11 o 8 5 1 732.89 721.89 19.65 o 9 5 1 173.79 157.98 11.45 o 10 5 1 431.87 442.55 16.95 o 11 5 1 187.24 167.93 30.18 o -11 6 1 285.21 304.28 17.68 o -10 6 1 1.37 1.62 5.49 o -9 6 1 568.88 560.34 18.31 o -8 6 1 473.17 480.81 14.59 o -7 6 1 1309.34 1325.38 21.53 o -6 6 1 22.55 34.40 4.38 o -5 6 1 288.83 291.94 9.19 o -4 6 1 279.66 271.64 6.13 o -3 6 1 54.35 60.47 3.83 o -2 6 1 1.97 0.84 1.73 o -1 6 1 384.86 336.89 7.33 o 0 6 1 992.06 1040.89 11.12 o 1 6 1 5032.00 5092.19 37.87 o 2 6 1 33.87 41.00 2.84 o 3 6 1 2824.70 2784.33 25.92 o 4 6 1 1355.49 1341.96 19.57 o 5 6 1 28.83 31.83 4.63 o 6 6 1 478.64 489.02 12.52 o 7 6 1 1689.35 1681.04 31.32 o 8 6 1 3.38 -2.79 4.98 o 9 6 1 816.97 826.32 22.86 o 10 6 1 61.68 67.71 10.34 o -10 7 1 185.25 165.33 15.18 o -9 7 1 213.37 223.26 13.88 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9.65 o -8 9 1 5.90 -0.72 8.54 o -7 9 1 628.35 640.53 21.43 o -6 9 1 212.07 215.87 12.10 o -5 9 1 640.90 642.93 18.04 o -4 9 1 389.11 366.63 13.96 o -3 9 1 1116.58 1130.17 26.79 o -2 9 1 162.60 155.70 8.17 o -1 9 1 894.62 896.77 16.97 o 0 9 1 159.53 162.94 8.39 o 1 9 1 124.67 140.20 8.04 o 2 9 1 41.86 36.51 5.11 o 3 9 1 932.92 932.49 20.80 o 4 9 1 86.64 78.03 8.37 o 5 9 1 796.83 788.25 20.17 o 6 9 1 2.79 4.92 6.84 o 7 9 1 150.67 143.12 12.51 o -6 10 1 677.50 633.22 19.28 o -5 10 1 6.47 5.57 6.09 o -4 10 1 1011.36 1001.86 23.07 o -3 10 1 70.10 73.97 8.47 o -2 10 1 554.71 551.97 14.68 o -1 10 1 25.80 19.44 7.70 o 0 10 1 531.30 563.59 22.09 o 1 10 1 0.31 -1.27 4.29 o 2 10 1 879.30 899.09 22.05 o 3 10 1 116.15 112.06 9.42 o 4 10 1 456.81 481.52 16.76 o 5 10 1 0.99 6.01 5.79 o -3 11 1 264.47 263.38 16.11 o -2 11 1 53.18 46.21 9.04 o -1 11 1 457.71 463.36 19.33 o 0 11 1 517.51 556.89 16.97 o 1 11 1 328.21 328.16 15.76 o 2 11 1 250.05 253.95 13.99 o -12 0 2 3526.77 3527.22 73.69 o -10 0 2 421.49 429.75 19.09 o -8 0 2 3431.43 3422.33 102.16 o -6 0 2 1894.57 1723.16 44.62 o -4 0 2 9054.97 9089.49 71.72 o -2 0 2 4539.96 4466.18 35.51 o 0 0 2 9.07 7.45 1.63 o 2 0 2 6453.66 6412.97 76.54 o 4 0 2 4492.40 4638.42 56.54 o 6 0 2 89.85 132.86 7.95 o 8 0 2 629.73 648.09 41.11 o 10 0 2 783.47 807.75 52.32 o 12 0 2 471.51 543.12 49.38 o -13 1 2 375.93 382.04 35.15 o -12 1 2 282.39 294.35 18.55 o -11 1 2 1978.70 1969.28 40.60 o -10 1 2 333.66 329.25 17.89 o -9 1 2 933.64 941.14 21.71 o -8 1 2 581.60 586.24 9.20 o -7 1 2 3629.46 3636.56 34.16 o -6 1 2 543.13 527.20 7.35 o -5 1 2 1701.45 1633.67 15.55 o -4 1 2 3566.34 3585.36 34.24 o -3 1 2 1830.62 2038.41 18.83 o -2 1 2 8888.71 9154.22 72.40 o -1 1 2 12033.94 12535.82 73.33 o 0 1 2 1005.31 1104.77 7.98 o 1 1 2 4534.55 4820.34 28.05 o 2 1 2 549.47 520.32 4.82 o 3 1 2 6936.16 7173.59 48.30 o 4 1 2 359.17 451.63 8.22 o 5 1 2 311.90 265.35 12.56 o 6 1 2 398.90 421.03 10.59 o 7 1 2 1210.04 1196.98 24.47 o 8 1 2 162.26 164.87 16.21 o 9 1 2 7.12 2.88 8.93 o 10 1 2 537.92 572.16 31.70 o 11 1 2 1218.83 1208.23 56.30 o 12 1 2 21.72 48.42 16.31 o -13 2 2 340.51 362.80 21.09 o -12 2 2 80.78 76.05 12.96 o -11 2 2 1370.15 1322.43 33.84 o -10 2 2 29.73 29.55 7.68 o -9 2 2 266.17 256.15 7.72 o -8 2 2 1124.14 1148.28 14.28 o -7 2 2 1150.16 1130.93 13.05 o -6 2 2 26.69 39.45 4.26 o -5 2 2 6306.50 6393.26 60.88 o -4 2 2 933.40 1137.79 16.62 o -3 2 2 13543.00 13914.57 95.72 o -2 2 2 33666.55 35895.57 323.02 o -1 2 2 132.03 107.25 2.23 o 0 2 2 1351.72 1448.18 8.59 o 1 2 2 448.11 510.44 4.53 o 2 2 2 2307.09 2328.97 16.65 o 3 2 2 2123.93 2108.22 18.27 o 4 2 2 2347.18 2416.06 24.42 o 5 2 2 1310.24 1285.67 15.96 o 6 2 2 117.92 105.07 5.91 o 7 2 2 754.68 734.78 22.84 o 8 2 2 851.24 893.12 19.23 o 9 2 2 535.55 522.51 20.63 o 10 2 2 666.00 680.00 34.01 o 11 2 2 142.29 173.59 23.23 o 12 2 2 144.33 155.79 23.25 o -13 3 2 26.68 9.30 15.73 o -12 3 2 562.41 608.49 24.70 o -11 3 2 9.92 6.74 7.03 o -10 3 2 653.03 697.83 17.58 o -9 3 2 369.52 362.95 12.31 o -8 3 2 1314.98 1361.75 35.76 o -7 3 2 172.94 173.21 8.22 o -6 3 2 301.26 318.56 8.86 o -5 3 2 1421.45 1515.95 25.96 o -4 3 2 11842.31 11842.80 106.30 o -3 3 2 2977.15 3160.96 29.68 o -2 3 2 4565.35 4407.12 35.92 o -1 3 2 771.18 819.95 6.64 o 0 3 2 1.93 3.47 1.07 o 1 3 2 223.33 227.09 3.59 o 2 3 2 2866.09 2830.61 20.78 o 3 3 2 210.03 220.15 7.13 o 4 3 2 3012.53 2948.09 27.07 o 5 3 2 556.66 512.87 13.73 o 6 3 2 1227.31 1187.14 22.22 o 7 3 2 228.71 224.89 10.30 o 8 3 2 1676.85 1644.19 29.30 o 9 3 2 213.39 202.66 11.02 o 10 3 2 1404.21 1491.35 50.63 o 11 3 2 3.70 11.26 12.53 o -12 4 2 135.48 119.83 14.07 o -11 4 2 102.59 107.56 12.80 o -10 4 2 989.21 966.67 22.19 o -9 4 2 687.80 696.62 17.95 o -8 4 2 72.62 62.64 6.70 o -7 4 2 2427.64 2397.12 31.29 o -6 4 2 21.00 21.48 3.86 o -5 4 2 735.88 763.93 12.00 o -4 4 2 3622.69 3803.26 37.41 o -3 4 2 45.67 38.45 3.04 o -2 4 2 597.82 674.36 8.17 o -1 4 2 3434.33 3536.09 23.41 o 0 4 2 323.78 315.28 4.58 o 1 4 2 4125.89 4089.50 28.63 o 2 4 2 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