#------------------------------------------------------------------------------ #$Date: 2021-05-07 08:38:59 +0300 (Fri, 07 May 2021) $ #$Revision: 265041 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022374.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_2022374 _cell_angle_alpha 90.000 _cell_angle_beta 99.645 _cell_angle_gamma 90.000 _cell_length_a 9.5220 _cell_length_b 9.3214 _cell_length_c 13.3453 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.8092 _cod_data_source_file dv3004mona22cultsup4.hkl _cod_data_source_block mona22cult _shelx_title ' mona22CuLT in P21 No4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.85 _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 1 -11 0 313.24 349.69 26.94 o 2 -11 0 51.44 55.29 7.61 o 3 -11 0 17.95 10.56 12.64 o 0 -10 0 173.83 216.03 27.44 o 1 -10 0 68.38 75.10 13.20 o 2 -10 0 380.29 433.04 36.84 o 3 -10 0 42.51 40.25 14.07 o 4 -10 0 205.33 200.44 21.63 o 5 -10 0 56.38 78.78 12.52 o 1 -9 0 125.65 126.52 25.30 o 2 -9 0 189.09 207.79 30.42 o 3 -9 0 166.17 160.89 26.30 o 4 -9 0 140.04 149.88 23.75 o 5 -9 0 340.77 349.53 32.23 o 6 -9 0 287.75 323.18 26.79 o 7 -9 0 195.60 221.97 17.52 o 1 -8 0 92.43 113.70 23.19 o 2 -8 0 1198.18 1344.31 72.25 o 3 -8 0 412.17 482.85 44.48 o 4 -8 0 14.16 12.69 14.38 o 5 -8 0 4.61 2.50 12.83 o 6 -8 0 24.67 12.08 8.70 o 7 -8 0 213.16 193.77 19.78 o 8 -8 0 136.66 154.66 15.57 o 1 -7 0 770.18 917.58 49.65 o 2 -7 0 408.66 464.72 34.22 o 3 -7 0 480.72 466.52 28.49 o 4 -7 0 989.03 1026.80 61.65 o 5 -7 0 51.07 57.98 18.39 o 6 -7 0 677.83 704.74 34.74 o 7 -7 0 113.11 125.52 15.19 o 8 -7 0 170.50 175.65 14.10 o 0 -6 0 4016.01 4402.57 141.17 o 1 -6 0 269.36 295.65 27.56 o 2 -6 0 1180.62 1197.82 57.08 o 3 -6 0 856.85 893.35 54.03 o 4 -6 0 329.77 326.62 23.60 o 5 -6 0 119.82 119.26 15.97 o 6 -6 0 96.12 118.47 23.79 o 7 -6 0 1030.18 1053.61 53.97 o 8 -6 0 65.02 74.58 14.55 o 9 -6 0 683.57 619.17 34.11 o 1 -5 0 1098.14 1121.36 51.10 o 2 -5 0 734.20 728.44 42.39 o 3 -5 0 1592.41 1583.72 64.79 o 4 -5 0 1506.86 1486.18 44.55 o 5 -5 0 484.22 451.66 30.43 o 6 -5 0 573.00 674.04 33.91 o 7 -5 0 470.85 516.82 47.05 o 8 -5 0 289.16 289.30 23.44 o 9 -5 0 574.04 632.62 42.03 o 10 -5 0 112.35 107.21 14.19 o 0 -4 0 4848.29 4842.18 127.40 o 1 -4 0 99.18 94.60 12.52 o 2 -4 0 2212.79 2226.31 66.95 o 3 -4 0 1043.79 1049.00 48.60 o 4 -4 0 90.72 94.05 17.12 o 5 -4 0 1728.87 1789.50 48.18 o 6 -4 0 53.20 70.55 11.72 o 7 -4 0 2021.81 2054.88 116.33 o 8 -4 0 70.38 73.01 14.77 o 9 -4 0 158.29 171.23 26.49 o 10 -4 0 114.71 132.35 18.61 o 1 -3 0 1236.94 1158.23 36.86 o 2 -3 0 788.81 700.26 24.15 o 3 -3 0 2274.68 2207.71 63.20 o 4 -3 0 3011.66 2951.12 78.86 o 5 -3 0 1490.43 1434.99 59.66 o 6 -3 0 1615.70 1574.02 37.44 o 7 -3 0 1110.97 1068.66 49.67 o 8 -3 0 268.41 267.03 28.08 o 9 -3 0 327.51 303.66 35.06 o 10 -3 0 94.12 111.96 19.57 o 11 -3 0 217.32 233.47 18.85 o 0 -2 0 23697.91 22931.46 176.43 o 1 -2 0 599.57 624.25 20.91 o 2 -2 0 7773.52 7442.54 55.63 o 3 -2 0 1770.91 1691.89 48.14 o 4 -2 0 753.53 778.57 37.33 o 5 -2 0 282.12 238.19 23.21 o 6 -2 0 1228.07 1234.17 53.23 o 7 -2 0 3988.90 3955.64 53.63 o 8 -2 0 874.50 830.88 29.57 o 9 -2 0 1699.33 1716.51 81.34 o 10 -2 0 119.28 104.74 20.77 o 11 -2 0 36.55 39.59 10.98 o 1 -1 0 1402.05 1345.71 20.11 o 2 -1 0 4345.64 4150.90 42.63 o 3 -1 0 979.93 976.33 31.96 o 4 -1 0 10642.73 10660.70 119.65 o 5 -1 0 1870.92 1812.48 54.50 o 6 -1 0 1266.41 1221.20 48.09 o 7 -1 0 770.70 769.19 23.65 o 8 -1 0 176.13 172.75 17.80 o 9 -1 0 10.77 8.98 12.77 o 10 -1 0 28.42 26.80 14.33 o 11 -1 0 263.12 251.02 22.82 o 1 0 0 1520.39 1510.23 22.30 o 2 0 0 19731.57 19654.56 105.20 o 3 0 0 806.53 842.48 25.87 o 4 0 0 123.54 98.21 16.17 o 5 0 0 582.36 626.15 29.63 o 6 0 0 1321.48 1288.72 69.65 o 7 0 0 2230.70 2351.85 47.27 o 8 0 0 346.24 372.77 24.93 o 9 0 0 2073.91 2047.06 86.77 o 10 0 0 203.51 207.51 18.50 o 11 0 0 316.27 317.00 25.78 o 2 1 0 4282.64 4300.49 42.32 o 3 1 0 989.82 1013.06 25.91 o 4 1 0 10732.82 10782.99 98.78 o 5 1 0 1807.71 1826.89 70.55 o 6 1 0 1293.79 1477.17 69.65 o 7 1 0 719.33 752.33 32.22 o 8 1 0 187.21 160.62 25.77 o 9 1 0 8.15 -6.77 9.67 o 10 1 0 27.14 221.01 254.65 o 11 1 0 269.44 310.76 24.11 o 7 2 0 4038.22 4179.61 76.43 o 8 2 0 854.50 869.23 38.00 o 9 2 0 1817.83 1812.03 62.27 o 10 2 0 117.99 95.77 12.11 o 11 2 0 42.85 38.36 9.51 o 6 3 0 1511.76 1507.76 46.67 o 7 3 0 1080.63 1143.25 42.06 o 8 3 0 297.51 299.45 23.44 o 9 3 0 359.63 387.76 27.48 o 10 3 0 82.76 91.15 11.87 o 6 4 0 42.49 25.86 9.00 o 7 4 0 1981.96 2039.13 57.00 o 8 4 0 53.21 65.24 23.27 o 9 4 0 101.98 90.60 17.67 o 10 4 0 88.15 65.68 8.83 o 4 5 0 1631.89 1718.34 65.94 o 5 5 0 433.89 453.94 37.86 o 6 5 0 573.93 632.74 42.93 o 7 5 0 430.63 489.81 28.85 o 8 5 0 271.62 256.95 20.67 o 9 5 0 592.37 624.85 38.13 o 10 5 0 108.59 78.93 11.54 o 3 6 0 768.96 799.39 37.67 o 4 6 0 328.15 329.27 24.38 o 5 6 0 116.47 128.97 14.92 o 6 6 0 115.82 135.48 28.08 o 7 6 0 1074.09 1030.77 64.48 o 8 6 0 80.16 89.91 20.53 o 9 6 0 705.02 666.73 38.09 o 1 7 0 753.89 717.64 24.09 o 2 7 0 447.23 444.29 27.72 o 3 7 0 517.09 508.21 30.39 o 4 7 0 1027.16 1041.89 43.44 o 5 7 0 63.05 59.89 13.49 o 6 7 0 683.99 734.36 57.43 o 7 7 0 108.06 103.08 22.76 o 8 7 0 159.07 163.64 22.65 o 9 7 0 54.90 49.86 9.63 o 0 8 0 2223.58 2008.43 62.01 o 1 8 0 108.71 107.59 17.06 o 2 8 0 1221.19 1212.76 49.96 o 3 8 0 454.46 458.06 31.55 o 4 8 0 15.50 20.88 12.73 o 5 8 0 13.66 11.06 19.19 o 6 8 0 32.39 45.96 18.91 o 7 8 0 227.51 235.93 26.54 o 8 8 0 119.15 115.56 14.90 o 1 9 0 166.39 120.41 26.72 o 2 9 0 209.06 186.75 32.75 o 3 9 0 165.47 167.38 30.73 o 4 9 0 120.98 124.52 25.83 o 5 9 0 320.84 311.80 34.53 o 6 9 0 292.42 263.49 27.57 o 7 9 0 189.21 129.65 15.79 o 2 10 0 376.46 321.22 35.22 o 3 10 0 35.61 30.95 15.62 o 4 10 0 195.70 188.06 24.85 o 5 10 0 61.56 55.17 12.70 o -3 -11 1 1.93 3.56 5.39 o -2 -11 1 11.67 10.23 4.82 o -1 -11 1 113.76 139.76 11.65 o 0 -11 1 48.52 51.34 8.20 o 1 -11 1 6.83 19.84 12.58 o 2 -11 1 81.95 86.88 8.75 o 3 -11 1 98.27 100.85 12.56 o -5 -10 1 153.91 167.34 17.46 o -4 -10 1 289.04 329.42 27.77 o -3 -10 1 132.82 141.61 20.98 o -2 -10 1 71.85 83.75 18.44 o -1 -10 1 102.13 99.13 22.08 o 0 -10 1 77.25 74.54 9.01 o 1 -10 1 76.35 78.93 11.61 o 2 -10 1 25.65 46.11 14.75 o 3 -10 1 379.30 445.93 33.14 o 4 -10 1 48.65 72.17 13.43 o 5 -10 1 203.05 234.32 18.34 o -7 -9 1 29.32 36.90 8.96 o -6 -9 1 2.12 0.40 4.53 o -5 -9 1 256.87 241.15 27.84 o -4 -9 1 163.06 183.19 26.47 o -3 -9 1 669.86 701.05 52.26 o -2 -9 1 160.14 188.69 28.66 o -1 -9 1 553.62 651.34 32.46 o 0 -9 1 259.29 240.40 21.84 o 1 -9 1 459.17 508.06 44.37 o 2 -9 1 151.86 197.89 29.33 o 3 -9 1 87.81 84.90 19.55 o 4 -9 1 48.73 45.62 15.56 o 5 -9 1 68.56 66.87 15.59 o 6 -9 1 50.72 42.93 11.39 o 7 -9 1 187.46 185.79 14.25 o -8 -8 1 84.15 74.60 21.25 o -7 -8 1 328.91 319.26 19.05 o -6 -8 1 78.24 71.88 11.51 o -5 -8 1 285.81 292.21 34.57 o -4 -8 1 277.68 300.49 35.81 o -3 -8 1 495.62 593.49 49.24 o -2 -8 1 144.30 120.27 24.79 o -1 -8 1 296.82 319.22 30.39 o 1 -8 1 61.09 60.16 19.56 o 2 -8 1 14.30 -6.02 12.82 o 3 -8 1 1176.33 1297.71 69.89 o 4 -8 1 30.41 10.48 11.89 o 5 -8 1 1365.31 1390.15 69.01 o 6 -8 1 49.49 73.94 17.55 o 7 -8 1 46.38 46.27 12.22 o 8 -8 1 62.59 46.51 8.98 o -9 -7 1 93.52 73.33 10.47 o -8 -7 1 338.84 368.16 44.27 o -7 -7 1 146.72 143.68 16.18 o -6 -7 1 633.39 702.92 52.69 o -5 -7 1 695.71 683.33 52.12 o -4 -7 1 345.19 323.15 36.36 o -3 -7 1 632.27 656.32 33.36 o -2 -7 1 343.70 362.32 18.52 o -1 -7 1 784.12 773.77 45.42 o 0 -7 1 424.24 435.62 33.74 o 1 -7 1 1398.57 1478.90 61.50 o 2 -7 1 163.83 159.01 16.52 o 3 -7 1 16.99 5.61 9.27 o 4 -7 1 2369.65 2260.91 89.58 o 5 -7 1 75.65 51.99 19.13 o 6 -7 1 584.55 579.39 29.91 o 7 -7 1 373.95 418.84 23.84 o 8 -7 1 2.40 -0.65 4.89 o -9 -6 1 360.26 370.51 20.66 o -8 -6 1 173.34 148.51 16.88 o -7 -6 1 393.99 367.39 26.93 o -6 -6 1 69.66 88.53 21.93 o -5 -6 1 413.52 434.67 27.77 o -4 -6 1 408.20 379.13 25.11 o -3 -6 1 1066.74 1069.75 48.10 o -2 -6 1 394.41 459.35 52.40 o -1 -6 1 577.41 593.01 40.79 o 0 -6 1 1594.93 1635.13 43.03 o 1 -6 1 276.57 266.05 17.50 o 2 -6 1 2068.29 2043.17 73.84 o 3 -6 1 943.33 961.67 37.23 o 4 -6 1 4.55 15.29 18.88 o 5 -6 1 407.04 479.49 41.87 o 6 -6 1 550.80 506.48 29.73 o 7 -6 1 3.73 9.24 8.95 o 8 -6 1 489.14 516.96 26.58 o 9 -6 1 10.48 9.52 7.16 o -10 -5 1 17.35 22.37 8.91 o -9 -5 1 113.05 120.57 14.58 o -8 -5 1 247.22 247.91 46.26 o -7 -5 1 286.04 308.32 33.81 o -6 -5 1 853.77 860.95 44.76 o -5 -5 1 1986.97 2020.45 55.51 o -4 -5 1 3683.39 3891.31 107.22 o -3 -5 1 1022.94 1082.72 44.17 o -2 -5 1 5074.69 5312.53 114.82 o -1 -5 1 959.43 983.76 47.54 o 0 -5 1 771.09 806.68 40.48 o 1 -5 1 1169.14 1163.33 44.49 o 2 -5 1 1748.33 1701.38 49.10 o 3 -5 1 44.04 33.00 13.82 o 4 -5 1 3966.25 4070.01 73.55 o 5 -5 1 651.92 658.74 34.55 o 6 -5 1 390.23 367.17 29.03 o 7 -5 1 254.59 284.91 23.89 o 8 -5 1 72.29 73.87 13.15 o 9 -5 1 100.89 103.03 17.58 o 10 -5 1 273.95 267.98 18.74 o -10 -4 1 59.76 58.92 13.83 o -9 -4 1 410.48 395.75 38.40 o -8 -4 1 113.53 117.29 17.23 o -7 -4 1 530.84 485.82 30.00 o -6 -4 1 294.45 283.37 21.35 o -5 -4 1 303.41 274.61 29.07 o -4 -4 1 583.24 615.04 40.59 o -3 -4 1 1684.23 1668.45 49.37 o -2 -4 1 3488.64 3430.61 81.80 o -1 -4 1 4627.45 4561.86 87.77 o 0 -4 1 9498.89 9465.56 117.64 o 1 -4 1 238.22 251.41 28.42 o 2 -4 1 1227.32 1177.70 36.38 o 3 -4 1 734.43 714.30 75.19 o 4 -4 1 83.32 92.84 17.46 o 5 -4 1 290.89 323.23 21.10 o 6 -4 1 965.53 907.77 36.05 o 7 -4 1 47.34 40.24 11.26 o 8 -4 1 2295.22 2231.51 63.50 o 9 -4 1 774.72 783.28 48.73 o 10 -4 1 1011.15 959.75 43.09 o -11 -3 1 350.08 386.05 24.80 o -10 -3 1 14.92 5.48 10.50 o -9 -3 1 63.61 49.56 20.15 o -8 -3 1 119.10 128.92 17.80 o -7 -3 1 860.60 847.14 39.81 o -6 -3 1 1185.82 1191.63 39.29 o -5 -3 1 1826.71 1809.09 66.79 o -4 -3 1 6102.03 6301.63 145.79 o -3 -3 1 3450.99 3348.91 61.49 o -2 -3 1 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716.84 34.10 o 9 -2 1 424.56 416.93 25.73 o 10 -2 1 263.80 228.95 27.51 o 11 -2 1 9.71 4.15 6.87 o -11 -1 1 743.81 759.35 38.62 o -10 -1 1 54.97 59.62 19.62 o -9 -1 1 843.28 894.34 59.06 o -8 -1 1 157.91 165.13 12.96 o -7 -1 1 302.25 292.44 12.48 o -6 -1 1 39.29 37.94 27.48 o -5 -1 1 2022.41 2002.36 57.90 o -4 -1 1 379.77 333.40 21.84 o -3 -1 1 3119.32 2990.32 40.45 o -2 -1 1 7170.64 6985.25 65.28 o -1 -1 1 363.08 367.69 15.94 o 0 -1 1 1535.68 1548.19 16.81 o 1 -1 1 2904.29 2868.39 33.06 o 2 -1 1 3331.38 3275.98 64.63 o 3 -1 1 404.91 355.38 15.67 o 4 -1 1 5978.08 5853.17 123.49 o 5 -1 1 36.51 46.70 10.64 o 6 -1 1 1797.50 1810.73 92.77 o 7 -1 1 126.85 121.32 12.34 o 8 -1 1 120.14 109.11 26.08 o 9 -1 1 167.38 185.54 29.14 o 10 -1 1 52.66 41.55 15.44 o 11 -1 1 334.61 374.59 26.33 o -11 0 1 3.27 1.93 5.31 o -10 0 1 73.99 79.73 19.20 o -9 0 1 299.86 306.51 35.64 o -8 0 1 32.68 49.19 14.30 o -7 0 1 2801.13 2882.91 65.65 o -6 0 1 273.55 274.25 21.84 o -5 0 1 1065.59 1090.08 38.56 o -4 0 1 245.28 281.18 18.11 o -3 0 1 1647.88 1676.41 36.18 o -2 0 1 276.71 284.55 9.11 o -1 0 1 8561.11 8689.71 100.14 o 0 0 1 288.75 312.07 7.34 o 1 0 1 3.26 4.08 5.56 o 2 0 1 2339.57 2257.52 49.40 o 3 0 1 1055.06 1069.66 46.62 o 4 0 1 45.47 69.76 9.85 o 5 0 1 2316.17 2276.42 89.74 o 6 0 1 1575.32 1657.23 84.05 o 7 0 1 44.87 51.03 14.91 o 8 0 1 676.01 718.35 34.88 o 9 0 1 77.24 57.73 20.29 o 10 0 1 7.26 15.55 15.39 o 11 0 1 2.33 12.88 9.47 o -11 1 1 758.62 782.63 23.75 o -10 1 1 54.47 65.72 11.71 o -9 1 1 857.43 887.85 39.18 o -8 1 1 167.76 155.88 23.82 o -7 1 1 338.57 358.27 22.11 o -5 1 1 1986.77 2001.42 48.95 o -4 1 1 387.83 332.76 17.89 o -3 1 1 3325.17 3429.29 46.97 o -2 1 1 7296.33 7407.10 131.28 o 2 1 1 3116.75 3037.17 65.74 o 3 1 1 409.86 403.41 18.19 o 4 1 1 6164.86 6129.34 152.47 o 5 1 1 46.40 63.78 18.15 o 6 1 1 1987.63 2144.78 93.06 o 7 1 1 132.92 136.15 15.38 o 8 1 1 118.36 95.86 16.42 o 9 1 1 151.13 180.37 18.30 o 10 1 1 63.21 70.65 20.37 o 11 1 1 330.76 313.07 23.26 o -11 2 1 94.27 80.23 10.82 o -10 2 1 162.30 190.10 18.86 o -9 2 1 757.00 739.62 35.36 o -8 2 1 1483.46 1503.56 48.94 o -7 2 1 925.17 929.23 48.49 o 6 2 1 2191.04 2272.47 52.45 o 7 2 1 450.40 478.13 26.43 o 8 2 1 732.79 766.12 35.86 o 9 2 1 382.88 316.93 23.05 o 10 2 1 244.57 237.41 27.75 o 11 2 1 11.15 11.21 9.06 o -10 3 1 18.11 19.85 10.64 o -9 3 1 83.38 100.50 15.02 o -8 3 1 131.17 139.89 16.57 o -7 3 1 968.67 940.97 36.74 o -6 3 1 1199.13 1180.62 55.66 o 6 3 1 1143.04 1155.46 38.10 o 7 3 1 128.49 139.83 21.29 o 8 3 1 54.40 64.70 17.84 o 9 3 1 55.92 54.42 11.87 o 10 3 1 299.71 278.65 26.11 o -10 4 1 82.17 78.99 15.31 o -9 4 1 445.71 432.68 27.36 o -8 4 1 91.21 65.66 15.61 o -7 4 1 470.67 435.51 25.92 o -6 4 1 297.29 291.79 19.49 o 5 4 1 360.62 372.23 30.90 o 6 4 1 960.48 911.24 49.33 o 7 4 1 26.59 54.16 13.40 o 8 4 1 2302.17 2353.15 69.00 o 9 4 1 703.85 728.47 31.07 o 10 4 1 1025.56 1258.27 47.21 o -10 5 1 17.10 7.49 7.97 o -9 5 1 104.14 141.46 22.79 o -8 5 1 245.28 243.41 33.22 o -7 5 1 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