#------------------------------------------------------------------------------ #$Date: 2023-03-16 05:26:04 +0200 (Thu, 16 Mar 2023) $ #$Revision: 281910 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/42/2244240.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_2244240 _cell_angle_alpha 90.000 _cell_angle_beta 96.939 _cell_angle_gamma 90.000 _cell_length_a 27.0415 _cell_length_b 6.9329 _cell_length_c 27.7963 _exptl_crystal_F_000 2064.00 _reflns_d_resolution_high 0.6890 _cod_data_source_file vm22783sup3.hkl _cod_data_source_block 3 _shelx_title ' b1352_0m_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 404.62 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 4 0 0 1793.25 1794.59 17.83 o 6 0 0 5347.06 5451.31 42.34 o 8 0 0 114416.83 112428.30 3457.53 o 10 0 0 5272.54 5359.72 51.29 o 12 0 0 18748.08 18678.23 140.35 o 14 0 0 432.92 396.83 13.55 o 16 0 0 12261.70 11895.90 123.13 o 18 0 0 2.49 21.67 7.28 o 20 0 0 78428.20 77735.40 788.37 o 22 0 0 32865.03 32595.54 689.10 o 24 0 0 54.45 157.39 23.24 o 26 0 0 1798.77 1678.26 64.98 o 28 0 0 1913.44 2090.98 76.68 o 30 0 0 102.69 87.18 24.33 o 32 0 0 433.14 464.14 52.31 o 34 0 0 76.60 116.51 30.93 o 36 0 0 92.84 66.73 31.12 o 38 0 0 1190.19 1242.83 119.24 o 1 1 0 540.16 547.56 9.85 o 3 1 0 7868.26 7866.29 54.99 o 5 1 0 149.55 188.46 5.22 o 7 1 0 7267.71 7701.49 57.25 o 9 1 0 3940.28 4008.95 33.47 o 11 1 0 3551.36 3605.46 30.74 o 13 1 0 2071.19 2386.17 28.10 o 15 1 0 135.20 92.05 9.31 o 17 1 0 16967.98 16854.70 121.75 o 19 1 0 5897.63 5864.28 65.93 o 21 1 0 2844.18 2785.77 44.60 o 23 1 0 752.68 725.48 25.42 o 25 1 0 1141.80 1128.74 37.06 o 27 1 0 1776.63 1789.77 69.93 o 29 1 0 7814.62 7945.77 123.92 o 31 1 0 908.65 865.21 44.47 o 33 1 0 152.52 105.85 20.16 o 35 1 0 1.02 11.64 20.04 o 37 1 0 1799.95 1880.49 119.50 o 0 2 0 163713.42 163320.92 2944.64 o 2 2 0 5678.88 5793.45 38.92 o 4 2 0 17359.38 17435.72 163.89 o 6 2 0 6392.71 6326.37 49.82 o 8 2 0 3330.00 3256.77 39.59 o 10 2 0 6851.78 7243.25 58.63 o 12 2 0 3380.38 3844.46 43.71 o 14 2 0 222.24 275.63 13.60 o 16 2 0 738.52 612.96 15.96 o 18 2 0 497.30 487.53 15.68 o 20 2 0 3086.36 2945.45 39.09 o 22 2 0 3325.14 3253.48 48.44 o 24 2 0 588.98 643.47 28.49 o 26 2 0 3756.93 3779.44 55.28 o 28 2 0 1262.61 1373.02 37.15 o 30 2 0 6.85 1.66 11.06 o 32 2 0 266.23 348.76 47.43 o 34 2 0 402.48 384.35 77.59 o 36 2 0 233.29 211.51 44.11 o 38 2 0 4.86 -4.87 29.81 o 1 3 0 8873.89 9056.95 58.10 o 3 3 0 3902.34 3906.49 40.26 o 5 3 0 3212.02 3407.73 30.22 o 7 3 0 4263.85 4205.10 43.56 o 9 3 0 2520.22 2963.58 39.39 o 11 3 0 2228.00 2242.96 38.39 o 13 3 0 14444.72 15005.97 126.92 o 15 3 0 947.78 865.09 24.45 o 17 3 0 1526.58 1456.98 32.17 o 19 3 0 977.50 962.58 31.86 o 21 3 0 1491.43 1400.92 41.23 o 23 3 0 361.35 402.33 35.03 o 25 3 0 53.49 34.39 13.41 o 27 3 0 110.43 157.00 26.70 o 29 3 0 357.54 396.40 45.97 o 31 3 0 358.53 334.93 50.60 o 33 3 0 0.94 -18.49 18.49 o 35 3 0 67.02 54.37 31.36 o 0 4 0 11308.98 12068.36 148.47 o 2 4 0 11023.92 11307.02 92.27 o 4 4 0 188.24 162.22 9.05 o 6 4 0 442.00 609.02 18.25 o 8 4 0 3305.15 3535.12 53.14 o 10 4 0 3490.40 3529.29 46.47 o 12 4 0 5355.85 5191.76 62.05 o 14 4 0 9500.30 9513.30 97.10 o 16 4 0 6793.94 6793.75 99.35 o 18 4 0 158.07 163.51 15.84 o 20 4 0 5941.98 5834.36 109.73 o 22 4 0 7468.15 7699.05 142.78 o 24 4 0 5040.91 5072.42 115.16 o 26 4 0 367.33 344.31 39.36 o 28 4 0 846.35 786.59 56.53 o 30 4 0 1624.47 1633.26 83.00 o 32 4 0 2366.98 2411.00 120.54 o 34 4 0 546.59 476.09 66.13 o 1 5 0 40.78 40.29 8.51 o 3 5 0 1553.82 1452.68 34.69 o 5 5 0 8598.97 8498.01 95.57 o 7 5 0 4540.24 4353.58 63.15 o 9 5 0 1450.76 1415.38 36.02 o 11 5 0 48.98 48.37 10.59 o 13 5 0 196.56 189.72 16.59 o 15 5 0 2598.74 2485.92 47.06 o 17 5 0 5347.04 5377.85 80.54 o 19 5 0 1592.68 1567.43 51.31 o 21 5 0 749.26 728.31 39.89 o 23 5 0 163.99 119.62 18.47 o 25 5 0 706.99 813.51 81.90 o 27 5 0 1972.85 1985.91 99.30 o 29 5 0 2013.98 2059.84 128.51 o 31 5 0 1485.31 1370.99 105.12 o 33 5 0 146.94 92.18 42.76 o 0 6 0 1013.43 1011.49 51.06 o 2 6 0 196.69 147.18 17.44 o 4 6 0 22.51 21.67 9.31 o 6 6 0 1.30 15.71 7.29 o 8 6 0 1030.23 889.30 29.75 o 10 6 0 6089.94 6027.95 102.52 o 12 6 0 1930.44 1873.50 54.08 o 14 6 0 213.47 206.00 21.02 o 16 6 0 512.14 475.71 29.30 o 18 6 0 43.48 42.65 16.03 o 20 6 0 4.61 -4.34 11.44 o 22 6 0 41.81 27.16 16.74 o 24 6 0 63.89 49.55 22.16 o 26 6 0 28.96 9.80 35.80 o 28 6 0 287.78 267.70 54.18 o 30 6 0 79.33 117.11 32.70 o 1 7 0 5.67 23.79 9.42 o 3 7 0 2033.72 1929.14 53.06 o 5 7 0 2212.45 2119.25 55.23 o 7 7 0 6.70 25.86 10.51 o 9 7 0 34.05 45.08 11.39 o 11 7 0 720.45 741.85 50.55 o 13 7 0 382.41 348.27 31.56 o 15 7 0 56.44 53.78 17.30 o 17 7 0 56.05 51.55 16.59 o 19 7 0 1910.19 1997.31 71.41 o 21 7 0 1846.83 1830.70 134.01 o 23 7 0 273.62 313.33 56.14 o 25 7 0 79.68 81.21 27.95 o 27 7 0 171.96 126.88 31.45 o 0 8 0 4293.23 4322.69 156.95 o 2 8 0 981.32 943.93 40.59 o 4 8 0 309.29 260.28 27.07 o 6 8 0 291.02 284.70 24.90 o 8 8 0 1774.25 1648.39 51.45 o 10 8 0 36.43 -1.73 14.85 o 12 8 0 739.17 728.20 41.42 o 14 8 0 133.23 109.45 24.50 o 16 8 0 41.90 2.48 29.44 o 18 8 0 36.20 17.31 24.73 o 20 8 0 588.29 649.02 66.21 o 22 8 0 49.37 11.15 24.32 o 1 9 0 251.70 246.03 26.43 o 3 9 0 2814.78 2785.37 72.91 o 5 9 0 3945.96 3781.33 93.53 o 7 9 0 1664.10 1693.80 66.95 o 9 9 0 241.15 227.54 28.08 o 11 9 0 5.19 -14.24 16.57 o 13 9 0 256.56 216.65 52.50 o 15 9 0 1421.53 1349.03 88.46 o 17 9 0 1623.13 1683.51 97.00 o 0 10 0 42.63 22.77 27.87 o 2 10 0 73.50 10.32 20.25 o 4 10 0 0.14 -14.18 22.50 o -37 1 1 591.21 605.55 58.16 o -35 1 1 4.22 18.75 33.24 o -33 1 1 1014.68 990.65 58.70 o -31 1 1 359.33 387.50 33.59 o -29 1 1 616.95 660.87 43.90 o -27 1 1 2.89 -11.21 11.21 o -25 1 1 0.76 -4.93 8.17 o -23 1 1 138.17 115.60 17.60 o -21 1 1 15798.39 15872.38 133.93 o -19 1 1 156.94 145.83 12.04 o -17 1 1 338.79 393.19 13.05 o -15 1 1 6682.65 7323.42 60.68 o -13 1 1 39.78 72.85 4.87 o -11 1 1 0.34 17.20 3.01 o -9 1 1 2394.74 2491.86 23.95 o -7 1 1 2423.35 2479.21 21.83 o -5 1 1 8836.25 8802.54 68.95 o -3 1 1 3647.47 3667.91 29.98 o -1 1 1 28123.43 26340.13 303.57 o 1 1 1 4753.79 4676.24 29.07 o 3 1 1 5878.66 6092.81 44.92 o 5 1 1 2.39 10.84 1.82 o 7 1 1 2703.63 2744.62 23.68 o 9 1 1 2354.58 2904.50 26.05 o 11 1 1 34007.80 34676.22 166.32 o 13 1 1 4431.97 3938.14 42.07 o 15 1 1 2857.30 2968.81 34.20 o 17 1 1 734.38 815.85 18.02 o 19 1 1 18522.19 18527.65 128.35 o 21 1 1 567.15 560.80 19.59 o 23 1 1 1538.42 1458.42 35.22 o 25 1 1 1050.21 1027.91 37.38 o 27 1 1 4383.44 4303.29 77.42 o 29 1 1 167.99 167.33 20.57 o 31 1 1 4736.07 5081.18 104.68 o 33 1 1 1130.76 1092.77 50.71 o 35 1 1 531.57 618.43 81.47 o 37 1 1 862.80 826.30 63.15 o -38 2 1 53.36 21.23 53.08 o -36 2 1 8.56 74.63 29.76 o -34 2 1 50.65 119.18 33.48 o -32 2 1 2966.80 3078.36 91.30 o -30 2 1 60.34 78.11 16.01 o -28 2 1 8.83 5.63 13.29 o -26 2 1 19.67 25.26 11.09 o -24 2 1 1939.83 1889.35 40.28 o -22 2 1 190.64 205.64 15.53 o -20 2 1 2555.44 2470.69 41.01 o -18 2 1 1814.84 1948.05 31.12 o -16 2 1 2415.92 2420.14 32.68 o -14 2 1 7822.90 7970.99 89.08 o -12 2 1 12050.02 12391.08 105.23 o -10 2 1 1364.71 1510.79 24.14 o -8 2 1 3572.95 3571.85 35.05 o -6 2 1 10780.79 10695.04 70.71 o -4 2 1 174.07 127.72 5.58 o -2 2 1 34659.51 35726.22 169.50 o 0 2 1 16090.49 16153.87 120.60 o 2 2 1 69339.38 67775.51 354.80 o 4 2 1 5512.84 5540.63 35.25 o 6 2 1 4502.79 4656.37 36.78 o 8 2 1 2138.81 2451.75 28.64 o 10 2 1 25.29 76.18 5.44 o 12 2 1 203.64 188.88 9.13 o 14 2 1 1234.75 1191.07 20.70 o 16 2 1 260.15 256.16 10.08 o 18 2 1 12685.18 12053.59 95.65 o 20 2 1 156.22 172.43 9.27 o 22 2 1 312.43 316.66 15.97 o 24 2 1 1574.86 1512.22 31.85 o 26 2 1 1895.18 1920.89 49.14 o 28 2 1 62.01 61.00 11.00 o 30 2 1 545.56 579.39 32.07 o 32 2 1 1272.21 1319.92 70.76 o 34 2 1 281.05 309.47 47.04 o 36 2 1 18.49 52.51 26.68 o 38 2 1 6.46 20.37 90.65 o -37 3 1 382.74 434.41 94.56 o -35 3 1 10.18 50.89 28.98 o -33 3 1 89.60 81.81 30.02 o -31 3 1 55.00 1.74 15.63 o -29 3 1 688.35 573.74 46.50 o -27 3 1 858.92 745.07 55.14 o -25 3 1 4043.48 3780.57 62.84 o -23 3 1 144.59 145.59 14.64 o -21 3 1 9945.82 9240.55 104.09 o -19 3 1 4256.87 4035.33 52.94 o -17 3 1 3598.71 3458.44 54.34 o -15 3 1 2432.77 2442.97 43.89 o -13 3 1 1186.32 1089.98 27.55 o -11 3 1 3852.82 3871.60 52.00 o -9 3 1 5965.22 5958.14 60.06 o -7 3 1 828.92 752.53 19.86 o -5 3 1 59.66 52.60 4.49 o -3 3 1 3702.81 3956.54 34.80 o -1 3 1 40703.98 42121.57 228.30 o 1 3 1 27444.68 28540.05 142.84 o 3 3 1 93.33 116.18 6.38 o 5 3 1 346.08 431.25 10.82 o 7 3 1 1023.91 989.67 16.92 o 9 3 1 1356.82 1380.95 24.49 o 11 3 1 2425.03 2282.12 35.52 o 13 3 1 360.21 302.16 17.29 o 15 3 1 57.61 71.46 12.05 o 17 3 1 0.44 19.28 8.13 o 19 3 1 5782.06 5273.43 81.69 o 21 3 1 2082.81 1922.90 47.51 o 23 3 1 28.51 67.29 11.35 o 25 3 1 345.20 331.17 37.53 o 27 3 1 95.87 77.68 16.19 o 29 3 1 50.76 50.14 16.97 o 31 3 1 68.18 79.07 22.87 o 33 3 1 803.36 714.17 69.49 o 35 3 1 54.33 55.75 28.40 o -34 4 1 59.92 80.26 32.96 o -32 4 1 497.83 509.29 52.70 o -30 4 1 24.59 -7.82 17.62 o -28 4 1 246.76 236.82 36.19 o -26 4 1 45.61 63.11 25.10 o -24 4 1 644.99 678.13 46.31 o -22 4 1 307.73 302.11 31.81 o -20 4 1 1085.94 1217.59 51.29 o -18 4 1 387.13 285.65 21.55 o -16 4 1 753.76 711.88 24.84 o -14 4 1 391.37 391.72 19.90 o -12 4 1 1204.63 1144.68 31.48 o -10 4 1 1133.86 1141.04 26.22 o -8 4 1 75.65 55.97 7.27 o -6 4 1 8033.72 7688.83 71.78 o -4 4 1 4348.70 4057.62 58.46 o -2 4 1 156.87 179.05 16.99 o 0 4 1 660.05 707.39 20.57 o 2 4 1 3607.96 3829.91 41.50 o 4 4 1 2.40 23.53 4.45 o 6 4 1 1272.65 1438.30 24.62 o 8 4 1 3104.46 3338.09 37.77 o 10 4 1 596.34 699.62 26.86 o 12 4 1 934.37 863.85 22.21 o 14 4 1 6.76 18.60 5.48 o 16 4 1 5320.80 5565.27 110.57 o 18 4 1 92.50 67.78 11.00 o 20 4 1 1561.22 1427.42 40.81 o 22 4 1 42.25 7.97 11.13 o 24 4 1 1978.02 1809.44 61.10 o 26 4 1 228.14 215.12 40.08 o 28 4 1 288.63 333.88 31.66 o 30 4 1 1765.84 1768.51 91.13 o 32 4 1 1068.48 976.00 115.89 o 34 4 1 250.30 194.92 43.67 o -33 5 1 117.82 69.03 80.04 o -31 5 1 378.01 449.45 75.95 o -29 5 1 56.54 18.21 27.65 o -27 5 1 1026.96 968.85 65.44 o -25 5 1 1287.83 1330.12 104.16 o -23 5 1 21.85 5.39 13.58 o -21 5 1 899.79 842.92 56.95 o -19 5 1 3573.63 3555.09 70.21 o -17 5 1 5786.38 5580.60 85.35 o -15 5 1 999.55 1026.16 30.39 o -13 5 1 317.42 311.41 24.72 o -11 5 1 204.75 214.68 13.95 o -9 5 1 576.83 551.23 20.59 o -7 5 1 12.52 8.67 8.40 o -5 5 1 698.43 745.98 32.54 o -3 5 1 4719.73 4812.49 74.47 o -1 5 1 2695.47 2618.24 52.63 o 1 5 1 652.53 674.16 26.35 o 3 5 1 335.08 306.72 16.11 o 5 5 1 1485.36 1488.15 29.60 o 7 5 1 1471.53 1508.00 34.21 o 9 5 1 4.46 -0.45 5.31 o 11 5 1 747.52 757.83 32.46 o 13 5 1 770.93 751.78 23.02 o 15 5 1 702.51 679.43 21.45 o 17 5 1 243.24 206.71 18.75 o 19 5 1 54.96 36.24 8.65 o 21 5 1 723.26 711.12 37.85 o 23 5 1 157.69 113.39 17.60 o 25 5 1 17.26 -12.49 23.10 o 27 5 1 43.34 57.12 22.42 o 29 5 1 122.98 179.13 32.22 o 31 5 1 147.11 181.05 61.25 o 33 5 1 56.42 3.00 29.36 o -30 6 1 184.20 215.90 48.23 o -28 6 1 174.49 228.41 82.49 o -26 6 1 218.37 222.48 37.83 o -24 6 1 1.08 38.11 25.81 o -22 6 1 125.77 78.97 19.16 o -20 6 1 227.56 187.83 40.31 o -18 6 1 581.17 506.06 30.39 o -16 6 1 178.68 153.04 24.55 o -14 6 1 396.04 394.34 28.14 o -12 6 1 1770.60 1785.24 53.07 o -10 6 1 3624.20 3667.96 78.32 o -8 6 1 4442.30 4537.90 68.82 o -6 6 1 444.67 429.83 22.15 o -4 6 1 267.18 205.59 18.51 o -2 6 1 271.80 256.73 21.05 o 0 6 1 966.77 1121.60 37.50 o 2 6 1 690.76 773.76 30.96 o 4 6 1 111.38 180.30 16.65 o 6 6 1 856.95 743.91 26.87 o 8 6 1 105.04 107.02 13.20 o 10 6 1 1003.53 961.07 37.89 o 12 6 1 4651.06 4620.68 96.06 o 14 6 1 298.21 264.30 21.45 o 16 6 1 3835.64 3790.99 67.40 o 18 6 1 1414.70 1404.91 49.56 o 20 6 1 248.85 193.29 23.91 o 22 6 1 525.96 527.41 54.30 o 24 6 1 975.76 877.26 66.69 o 26 6 1 373.86 372.50 47.80 o 28 6 1 10.44 15.79 27.77 o 30 6 1 1.94 -14.81 21.18 o -27 7 1 75.63 69.77 31.84 o -25 7 1 88.70 69.68 25.10 o -23 7 1 87.77 45.71 26.57 o -21 7 1 296.15 267.13 43.96 o -19 7 1 604.63 532.43 41.76 o -17 7 1 749.90 819.29 39.76 o -15 7 1 0.10 12.37 13.16 o -13 7 1 249.62 262.27 25.26 o -11 7 1 612.65 631.45 38.56 o -9 7 1 773.85 808.89 33.29 o -7 7 1 57.18 66.97 12.92 o -5 7 1 1367.31 1451.75 45.64 o -3 7 1 1560.89 1618.44 48.60 o -1 7 1 984.76 1127.81 40.80 o 1 7 1 172.46 176.97 18.69 o 3 7 1 5.39 2.29 10.37 o 5 7 1 0.02 15.04 9.13 o 7 7 1 528.61 606.74 30.36 o 9 7 1 1108.64 1237.56 44.48 o 11 7 1 688.66 645.87 38.47 o 13 7 1 0.93 -8.23 14.87 o 15 7 1 216.19 176.57 21.71 o 17 7 1 252.32 263.86 23.03 o 19 7 1 385.57 395.39 47.46 o 21 7 1 21.44 15.12 21.87 o 23 7 1 9.30 17.72 23.17 o 25 7 1 0.11 -20.05 24.53 o 27 7 1 178.34 139.38 42.86 o -22 8 1 55.97 30.42 30.27 o -20 8 1 105.75 79.28 30.69 o -18 8 1 0.05 -12.20 27.94 o -16 8 1 11.14 17.86 18.96 o -14 8 1 184.37 194.64 24.70 o -12 8 1 339.91 372.20 35.10 o -10 8 1 143.42 140.76 23.76 o -8 8 1 205.24 175.88 21.12 o -6 8 1 6.02 -11.97 11.97 o -4 8 1 55.89 34.78 18.08 o -2 8 1 210.57 235.71 24.06 o 0 8 1 319.49 353.40 31.65 o 2 8 1 40.43 29.33 14.37 o 4 8 1 9.74 -13.27 13.27 o 6 8 1 1275.44 1307.22 46.17 o 8 8 1 1479.82 1579.73 49.40 o 10 8 1 751.16 922.13 44.62 o 12 8 1 602.83 572.30 35.39 o 14 8 1 219.53 230.60 25.64 o 16 8 1 1555.81 1508.55 84.18 o 18 8 1 2259.31 2223.08 105.73 o 20 8 1 616.55 622.81 66.99 o 22 8 1 95.75 122.87 33.26 o -17 9 1 0.45 -5.10 36.24 o -15 9 1 95.75 53.23 27.29 o -13 9 1 173.52 204.95 54.63 o -11 9 1 4166.98 4522.15 103.25 o -9 9 1 105.93 123.71 23.57 o -7 9 1 76.17 30.69 24.60 o -5 9 1 61.89 83.37 18.60 o -3 9 1 1923.13 2015.32 62.36 o -1 9 1 966.44 918.48 43.86 o 1 9 1 1567.93 1629.31 59.50 o 3 9 1 183.20 157.49 31.19 o 5 9 1 1752.85 1689.38 59.08 o 7 9 1 277.66 240.34 29.91 o 9 9 1 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