#------------------------------------------------------------------------------ #$Date: 2021-04-10 07:47:18 +0300 (Sat, 10 Apr 2021) $ #$Revision: 264029 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022357.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_2022357 _cell_angle_alpha 90.000 _cell_angle_beta 99.813 _cell_angle_gamma 90.000 _cell_length_a 11.5479 _cell_length_b 14.7949 _cell_length_c 12.3782 _exptl_crystal_F_000 1016.00 _reflns_d_resolution_high 0.8181 _cod_data_source_file ov31463sup4.hkl _cod_data_source_block 3 _shelx_title ' P21N in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.69 _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' '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 9674.76 8785.72 246.28 o 6 0 0 5421.32 5371.75 152.77 o 8 0 0 1746.64 1800.25 56.01 o 10 0 0 13.09 3.12 7.63 o 12 0 0 6.75 0.00 9.36 o 2 1 0 6130.60 6280.16 100.57 o 3 1 0 8332.30 7516.78 151.46 o 4 1 0 3985.76 4457.68 56.11 o 5 1 0 2676.41 2651.13 33.92 o 6 1 0 1.33 3.47 3.27 o 7 1 0 3777.66 4177.28 69.39 o 8 1 0 45.82 38.30 5.08 o 9 1 0 194.77 214.18 11.14 o 10 1 0 95.16 98.28 7.54 o 11 1 0 23.03 27.00 6.22 o 12 1 0 9.32 18.72 6.76 o 13 1 0 5.46 0.00 7.27 o 0 2 0 2875.23 2367.21 85.60 o 1 2 0 1495.15 1661.61 19.59 o 2 2 0 8112.22 7341.00 131.33 o 3 2 0 2862.16 3273.75 56.12 o 4 2 0 3116.13 2989.27 70.42 o 5 2 0 1251.90 1309.95 17.57 o 6 2 0 45.99 32.02 2.97 o 7 2 0 81.59 108.46 5.49 o 8 2 0 16.32 14.57 3.37 o 9 2 0 443.50 444.73 13.53 o 10 2 0 5.52 6.31 6.61 o 11 2 0 189.00 147.72 14.21 o 12 2 0 13.14 21.45 6.86 o 13 2 0 106.72 89.67 8.42 o 1 3 0 2880.83 2692.08 38.30 o 2 3 0 18554.08 17407.43 693.71 o 3 3 0 225.21 211.97 7.42 o 4 3 0 258.35 173.84 6.07 o 5 3 0 28.29 58.43 3.77 o 6 3 0 181.27 178.50 5.03 o 7 3 0 1659.53 1713.67 23.13 o 8 3 0 591.56 668.02 10.95 o 9 3 0 2599.19 2584.49 34.36 o 10 3 0 382.71 353.63 9.95 o 11 3 0 1651.75 1780.49 34.44 o 12 3 0 8.09 0.00 8.00 o 13 3 0 435.06 469.53 18.80 o 0 4 0 208.82 234.88 12.13 o 1 4 0 4752.80 5022.13 57.98 o 2 4 0 18.01 61.78 4.33 o 3 4 0 3843.01 4002.25 42.82 o 4 4 0 5591.38 5945.03 85.84 o 5 4 0 2162.05 2204.29 26.15 o 6 4 0 2159.29 2051.10 24.54 o 7 4 0 1280.35 1267.72 20.27 o 8 4 0 7951.92 8112.82 114.92 o 9 4 0 795.00 800.10 15.19 o 10 4 0 4729.66 4902.31 71.02 o 11 4 0 56.63 48.83 7.62 o 12 4 0 731.86 787.01 31.85 o 13 4 0 268.82 263.14 18.02 o 1 5 0 613.46 749.33 13.82 o 2 5 0 1958.87 2002.59 26.12 o 3 5 0 3856.84 4104.35 69.83 o 4 5 0 1565.43 1431.12 17.83 o 5 5 0 2576.56 2570.80 30.51 o 6 5 0 5078.35 4863.34 56.46 o 7 5 0 1735.54 1679.51 24.86 o 8 5 0 26.95 47.40 4.79 o 9 5 0 927.50 933.83 16.98 o 10 5 0 58.16 58.13 7.29 o 11 5 0 1559.07 1648.83 33.20 o 12 5 0 33.35 17.80 8.76 o 13 5 0 410.83 456.76 19.67 o 0 6 0 1210.53 1351.05 29.09 o 1 6 0 904.26 1220.33 16.66 o 2 6 0 7602.86 8589.63 107.94 o 3 6 0 60.14 51.74 5.26 o 4 6 0 1644.43 1892.93 25.20 o 5 6 0 9653.67 9574.85 120.47 o 6 6 0 2872.01 3343.53 43.41 o 7 6 0 7844.84 7838.16 95.14 o 8 6 0 56.62 62.43 4.12 o 9 6 0 1320.13 1444.07 23.86 o 10 6 0 569.54 575.90 13.36 o 11 6 0 14.53 3.72 5.56 o 12 6 0 350.66 411.33 17.36 o 13 6 0 74.28 88.97 13.34 o 1 7 0 761.19 755.25 14.36 o 2 7 0 3167.45 3485.56 50.55 o 3 7 0 4451.82 5016.59 71.84 o 4 7 0 2285.17 2069.17 31.23 o 5 7 0 201.12 180.09 7.38 o 6 7 0 7907.56 7744.12 124.46 o 7 7 0 40.54 34.53 3.56 o 8 7 0 3840.10 4142.31 53.69 o 9 7 0 5.93 0.00 4.89 o 10 7 0 211.03 166.52 15.19 o 11 7 0 0.60 2.41 6.02 o 12 7 0 224.27 210.93 43.51 o 0 8 0 2481.39 2671.75 55.72 o 1 8 0 791.68 787.76 16.56 o 2 8 0 3376.42 3588.45 46.43 o 3 8 0 1442.34 1209.07 19.81 o 4 8 0 1480.69 1516.77 24.11 o 5 8 0 7429.60 7627.12 108.51 o 6 8 0 2558.32 2899.23 43.39 o 7 8 0 1747.43 1755.43 36.91 o 8 8 0 247.02 266.64 9.59 o 9 8 0 1231.28 1224.34 21.50 o 10 8 0 1296.24 1303.42 27.55 o 11 8 0 197.07 213.22 14.94 o 12 8 0 542.87 564.22 26.84 o 1 9 0 2095.48 2199.45 33.25 o 2 9 0 478.42 424.62 8.49 o 3 9 0 2758.10 3103.90 40.78 o 4 9 0 2209.82 2177.13 33.94 o 5 9 0 1242.79 1354.58 29.71 o 6 9 0 701.31 678.88 17.51 o 7 9 0 3414.59 3620.72 67.30 o 8 9 0 907.53 914.07 17.48 o 9 9 0 2716.29 2665.57 47.97 o 10 9 0 21.28 13.23 7.96 o 11 9 0 348.79 343.26 16.85 o 12 9 0 15.94 9.84 12.18 o 0 10 0 882.51 833.37 27.75 o 1 10 0 705.59 742.75 13.99 o 2 10 0 3417.54 3869.36 56.56 o 3 10 0 899.47 997.84 15.50 o 4 10 0 526.97 566.08 14.47 o 5 10 0 1120.11 1127.79 37.02 o 6 10 0 1541.19 1567.88 29.10 o 7 10 0 430.45 412.65 12.07 o 8 10 0 2433.60 2516.52 39.11 o 9 10 0 124.17 125.56 9.23 o 10 10 0 1802.80 1865.32 37.38 o 11 10 0 13.06 12.03 8.91 o 1 11 0 417.18 391.95 10.14 o 2 11 0 653.55 735.24 14.32 o 3 11 0 561.11 533.75 10.64 o 4 11 0 431.92 476.02 12.46 o 5 11 0 114.56 92.20 6.57 o 6 11 0 1414.60 1394.65 31.69 o 7 11 0 12.74 7.44 6.08 o 8 11 0 9.94 11.87 7.07 o 9 11 0 293.11 308.17 16.08 o 10 11 0 101.94 88.26 12.49 o 11 11 0 192.54 153.44 13.30 o 0 12 0 5296.68 5508.34 112.93 o 1 12 0 1265.77 1388.48 23.36 o 2 12 0 2078.46 2066.22 34.16 o 3 12 0 56.91 28.15 4.69 o 4 12 0 68.26 44.71 6.53 o 5 12 0 9.58 2.97 5.86 o 6 12 0 187.29 170.21 9.69 o 7 12 0 54.13 19.35 6.44 o 8 12 0 159.61 119.73 13.61 o 9 12 0 25.67 5.33 9.05 o 10 12 0 54.82 30.54 9.85 o 1 13 0 12569.00 12930.46 182.95 o 2 13 0 229.83 223.17 10.11 o 3 13 0 2161.01 2271.11 35.58 o 4 13 0 541.26 472.36 16.51 o 5 13 0 973.01 948.03 19.63 o 6 13 0 138.29 138.25 8.64 o 7 13 0 1126.29 1018.14 21.13 o 8 13 0 2.44 0.00 7.15 o 9 13 0 182.58 155.43 11.36 o 0 14 0 12339.59 12921.45 259.08 o 1 14 0 165.30 193.91 10.15 o 2 14 0 5523.72 6023.44 87.50 o 3 14 0 14.72 4.68 8.11 o 4 14 0 2602.48 2549.93 55.83 o 5 14 0 37.96 12.49 10.49 o 6 14 0 1811.51 1690.23 29.78 o 7 14 0 3.65 0.00 7.33 o 8 14 0 245.45 226.74 12.23 o 1 15 0 2007.54 2150.95 34.84 o 2 15 0 2.91 1.48 8.40 o 3 15 0 1380.66 1384.16 30.46 o 4 15 0 7.18 1.16 8.79 o 5 15 0 285.29 305.64 16.90 o 6 15 0 104.32 81.67 8.46 o 7 15 0 39.07 23.53 8.32 o 0 16 0 486.45 490.48 20.21 o 1 16 0 110.70 136.39 10.64 o 2 16 0 242.01 221.41 15.36 o 3 16 0 11.32 0.00 9.79 o 4 16 0 23.00 15.43 12.18 o 5 16 0 100.99 68.50 10.63 o 6 16 0 25.19 26.09 10.51 o 1 17 0 0.28 0.00 9.41 o 2 17 0 186.65 213.32 16.10 o 3 17 0 35.73 28.11 10.63 o 4 17 0 9.52 0.00 14.16 o 0 18 0 40.01 12.00 23.00 o 1 18 0 0.78 0.00 15.82 o -13 0 1 900.76 950.31 29.79 o -11 0 1 728.58 784.76 24.22 o -9 0 1 370.67 376.00 15.10 o -7 0 1 79.14 96.76 12.25 o -5 0 1 182.99 312.40 14.99 o -3 0 1 9462.16 9793.12 273.29 o 5 0 1 10975.75 9704.10 272.79 o 7 0 1 9970.01 9958.87 198.46 o 9 0 1 3084.12 3222.35 67.80 o 11 0 1 20.98 13.61 14.88 o 13 0 1 4.67 0.00 17.63 o -14 1 1 338.29 355.38 17.08 o -13 1 1 0.38 0.00 7.28 o -12 1 1 259.14 244.80 12.68 o -11 1 1 24.77 0.00 5.86 o -10 1 1 288.74 262.19 12.26 o -9 1 1 104.00 91.85 6.53 o -8 1 1 475.58 589.63 13.95 o -7 1 1 111.78 113.26 4.23 o -6 1 1 3093.85 3088.93 39.55 o -5 1 1 1585.73 1835.04 23.79 o -4 1 1 11320.55 10983.06 162.81 o -3 1 1 7650.61 7222.14 84.35 o -2 1 1 887.66 1004.17 10.22 o -1 1 1 257.14 219.36 14.04 o 1 1 1 8513.89 8031.91 128.81 o 3 1 1 567.74 486.46 7.79 o 4 1 1 7191.65 6762.67 84.87 o 5 1 1 192.08 185.10 5.77 o 6 1 1 20931.12 20867.13 273.69 o 7 1 1 365.10 336.72 10.22 o 8 1 1 5329.77 5345.06 88.68 o 9 1 1 755.09 831.80 18.99 o 10 1 1 672.54 757.37 16.48 o 11 1 1 94.88 114.28 7.28 o 12 1 1 237.84 259.07 14.03 o 13 1 1 76.12 63.28 8.18 o -13 2 1 345.83 287.45 14.94 o -12 2 1 2.98 0.00 7.81 o -11 2 1 37.84 38.43 7.43 o -10 2 1 31.57 29.35 6.40 o -9 2 1 104.84 114.55 8.24 o -8 2 1 9.00 16.07 2.38 o -7 2 1 379.59 549.92 8.93 o -6 2 1 186.64 195.09 5.91 o -5 2 1 5746.25 5601.54 70.60 o -4 2 1 9644.80 9774.94 103.13 o -3 2 1 9114.79 8761.12 86.46 o -1 2 1 7566.91 7710.96 96.23 o 0 2 1 4773.91 4534.61 51.77 o 1 2 1 3874.98 3852.73 38.21 o 2 2 1 6019.05 5903.88 62.47 o 3 2 1 3372.43 3300.40 47.68 o 4 2 1 8828.75 8750.31 109.72 o 5 2 1 2585.36 2127.34 27.81 o 6 2 1 9023.55 9461.64 118.82 o 7 2 1 3307.52 3269.80 42.25 o 8 2 1 1201.50 1318.42 18.49 o 9 2 1 576.11 619.58 15.96 o 10 2 1 412.03 428.33 15.18 o 11 2 1 295.41 360.68 15.65 o 12 2 1 415.57 422.58 14.90 o 13 2 1 137.76 97.78 8.54 o -13 3 1 36.89 26.28 9.25 o -12 3 1 18.22 24.17 8.17 o -11 3 1 232.51 225.62 13.59 o -10 3 1 806.23 856.49 15.87 o -9 3 1 113.23 97.35 10.90 o -8 3 1 2323.22 2293.72 34.21 o -7 3 1 10.56 16.47 2.82 o -6 3 1 5466.73 5225.31 70.64 o -5 3 1 1935.68 2027.68 20.70 o -4 3 1 9477.26 8711.57 92.14 o -3 3 1 3341.50 3068.69 30.72 o -2 3 1 10607.95 10373.84 118.26 o -1 3 1 9582.11 9117.59 113.92 o 0 3 1 188.45 260.99 3.86 o 2 3 1 2.56 8.92 1.69 o 3 3 1 4525.41 4538.92 48.44 o 4 3 1 85.94 45.35 2.02 o 5 3 1 4546.01 4530.03 52.53 o 6 3 1 243.20 174.01 5.25 o 7 3 1 649.28 645.94 10.59 o 8 3 1 392.84 365.90 7.84 o 9 3 1 11.67 15.79 4.40 o 10 3 1 345.17 348.75 16.34 o 11 3 1 115.58 86.27 8.49 o 12 3 1 138.48 105.18 9.55 o 13 3 1 9.19 4.51 7.71 o -13 4 1 616.69 632.31 21.10 o -12 4 1 31.57 41.27 8.72 o -11 4 1 2185.05 2337.24 107.99 o -10 4 1 223.57 242.76 9.43 o -9 4 1 6097.68 6033.70 136.57 o -8 4 1 184.79 176.82 7.69 o -7 4 1 12467.21 12242.61 171.80 o -6 4 1 350.57 385.04 6.21 o -5 4 1 17300.84 15902.03 181.27 o -4 4 1 2296.27 2289.27 24.93 o -3 4 1 16112.36 15268.87 190.56 o -2 4 1 6124.79 5955.13 81.71 o -1 4 1 5424.22 5176.88 72.86 o 0 4 1 10526.48 9553.92 119.73 o 1 4 1 779.83 866.39 11.00 o 2 4 1 12881.17 12416.15 141.65 o 3 4 1 7.55 25.76 2.70 o 4 4 1 1015.66 901.56 11.66 o 5 4 1 40.23 45.49 2.69 o 6 4 1 172.16 156.45 4.21 o 7 4 1 663.59 649.76 12.52 o 8 4 1 8.84 5.66 4.17 o 9 4 1 724.10 736.44 16.10 o 10 4 1 390.59 413.99 11.38 o 11 4 1 38.96 33.27 8.01 o 12 4 1 0.39 0.00 8.33 o 13 4 1 46.89 46.42 9.85 o -13 5 1 17.65 27.15 9.55 o -12 5 1 540.59 596.55 18.85 o -11 5 1 3825.06 4028.12 59.38 o -10 5 1 1391.29 1407.72 23.57 o -9 5 1 36.16 50.24 4.92 o -8 5 1 2771.02 2820.97 41.81 o -7 5 1 1367.63 1498.73 18.64 o 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85.11 o 1 6 1 5505.55 6205.72 101.77 o 2 6 1 1530.76 1483.54 22.72 o 3 6 1 3689.58 4598.83 65.84 o 4 6 1 3124.25 3799.02 86.09 o 5 6 1 7.39 0.00 2.75 o 6 6 1 2120.91 2208.84 29.58 o 7 6 1 1906.51 2030.54 24.97 o 8 6 1 5724.26 5941.27 169.35 o 9 6 1 386.89 437.63 11.77 o 10 6 1 374.23 363.57 11.69 o 11 6 1 0.22 11.82 6.16 o 12 6 1 1035.54 1129.97 27.01 o -12 7 1 208.81 157.15 13.39 o -11 7 1 1521.83 1609.01 31.99 o -10 7 1 122.28 138.44 9.60 o -9 7 1 1947.87 1985.70 27.33 o -8 7 1 12.61 6.55 4.05 o -7 7 1 29.41 27.49 3.19 o -6 7 1 921.81 960.13 16.66 o -5 7 1 5.73 31.06 7.41 o -4 7 1 231.89 198.64 8.16 o -3 7 1 83.86 55.19 3.80 o -2 7 1 18.30 16.84 3.12 o -1 7 1 90.78 43.89 3.11 o 0 7 1 306.82 343.80 8.38 o 1 7 1 3188.62 3519.74 59.13 o 2 7 1 3559.12 4338.09 62.40 o 3 7 1 34.46 65.48 4.24 o 4 7 1 2.28 1.19 3.85 o 5 7 1 558.81 676.20 11.28 o 6 7 1 217.21 245.80 7.07 o 7 7 1 1546.29 1721.55 29.90 o 8 7 1 135.15 130.31 10.50 o 9 7 1 2042.89 2100.40 34.64 o 10 7 1 36.43 42.42 6.02 o 11 7 1 885.82 990.39 19.71 o 12 7 1 35.96 35.62 11.77 o -12 8 1 178.75 173.79 13.93 o -11 8 1 734.01 792.57 21.22 o -10 8 1 801.05 886.95 21.79 o -9 8 1 428.14 479.41 15.73 o -8 8 1 1053.90 1014.79 15.83 o -7 8 1 40.92 64.48 6.67 o -6 8 1 653.05 706.04 14.05 o -5 8 1 978.70 899.24 24.04 o -4 8 1 59.60 14.24 6.32 o -3 8 1 2061.64 2038.88 31.09 o -2 8 1 1975.11 1825.29 28.21 o -1 8 1 5083.18 5305.75 75.87 o 0 8 1 916.88 743.88 13.21 o 1 8 1 7871.07 8503.22 139.25 o 2 8 1 1810.48 1831.53 32.12 o 3 8 1 470.57 470.91 10.53 o 4 8 1 9.08 4.79 3.90 o 5 8 1 375.90 413.65 10.46 o 6 8 1 3050.00 3511.37 50.65 o 7 8 1 2399.75 2663.35 35.74 o 8 8 1 4944.36 5092.62 65.75 o 9 8 1 1673.57 1685.14 27.63 o 10 8 1 1169.10 1190.60 21.74 o 11 8 1 6.27 11.03 8.24 o 12 8 1 607.36 663.12 27.73 o -12 9 1 233.41 232.24 39.63 o -11 9 1 462.43 500.74 39.94 o -10 9 1 1802.46 1773.92 37.70 o -9 9 1 57.44 62.68 5.84 o -8 9 1 2501.86 2593.52 39.96 o -7 9 1 30.02 21.10 5.01 o -6 9 1 3908.90 4006.02 58.83 o -5 9 1 179.09 191.12 8.60 o -4 9 1 4972.63 4877.07 111.87 o -3 9 1 3822.99 3741.51 54.80 o -2 9 1 6140.47 6116.15 78.01 o -1 9 1 2541.33 2430.07 36.45 o 0 9 1 3668.01 3948.77 57.48 o 1 9 1 5478.29 5627.71 80.75 o 2 9 1 681.16 804.51 17.75 o 3 9 1 3680.75 4057.87 59.27 o 4 9 1 318.04 362.17 10.20 o 5 9 1 5.22 4.94 4.65 o 6 9 1 103.75 106.10 7.51 o 7 9 1 237.80 221.81 9.65 o 8 9 1 409.71 390.91 9.67 o 9 9 1 56.11 62.19 7.98 o 10 9 1 349.02 365.23 16.25 o 11 9 1 310.57 339.00 18.73 o -11 10 1 629.39 563.14 20.19 o -10 10 1 72.10 60.41 8.91 o -9 10 1 2541.83 2446.33 38.49 o -8 10 1 0.72 0.00 5.44 o -7 10 1 4593.35 4518.61 97.41 o -6 10 1 556.58 534.95 13.23 o -5 10 1 3964.29 4004.99 63.68 o -4 10 1 194.16 190.73 9.13 o -3 10 1 5828.75 6062.25 87.25 o -2 10 1 1713.03 1745.25 27.47 o -1 10 1 3426.24 3610.29 101.45 o 0 10 1 6679.56 6738.21 117.47 o 1 10 1 144.25 134.15 8.81 o 2 10 1 3721.31 3777.51 55.48 o 3 10 1 58.21 50.87 5.16 o 4 10 1 1388.19 1336.30 22.70 o 5 10 1 67.72 53.32 5.67 o 6 10 1 200.67 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