#------------------------------------------------------------------------------ #$Date: 2021-05-07 08:38:59 +0300 (Fri, 07 May 2021) $ #$Revision: 265041 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022375.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_2022375 _cell_angle_alpha 90.000 _cell_angle_beta 98.638 _cell_angle_gamma 90.000 _cell_length_a 11.0814 _cell_length_b 9.2829 _cell_length_c 11.1404 _exptl_crystal_F_000 516.00 _reflns_d_resolution_high 0.8082 _cod_data_source_file dv3004mona23cultsup3.hkl _cod_data_source_block mona23cult _shelx_title ' mona23CuLT in P21 No4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.69 _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 5.00 1.22 2.82 o 2 -11 0 14.97 16.35 5.59 o 3 -11 0 91.85 103.34 11.18 o 0 -10 0 36.57 23.36 6.07 o 1 -10 0 461.96 457.76 18.10 o 2 -10 0 371.89 356.85 15.11 o 3 -10 0 153.80 160.91 12.49 o 4 -10 0 376.95 359.53 17.38 o 5 -10 0 191.17 191.97 9.34 o 1 -9 0 80.31 59.07 6.92 o 2 -9 0 2.08 2.88 4.05 o 3 -9 0 126.08 137.47 10.97 o 4 -9 0 7.01 2.61 4.59 o 5 -9 0 64.29 46.00 6.13 o 6 -9 0 157.89 159.94 12.13 o 7 -9 0 8.21 2.69 6.23 o 8 -9 0 9.09 11.43 4.51 o 0 -8 0 22.35 16.36 7.03 o 1 -8 0 2118.02 2126.87 40.15 o 2 -8 0 103.86 103.17 7.50 o 3 -8 0 572.36 586.92 28.86 o 4 -8 0 712.92 696.70 31.71 o 5 -8 0 139.61 139.36 10.83 o 6 -8 0 966.24 955.65 27.79 o 7 -8 0 87.74 84.21 9.83 o 8 -8 0 441.16 437.62 22.32 o 9 -8 0 257.77 232.77 12.51 o 1 -7 0 231.50 243.55 13.51 o 2 -7 0 8.24 12.54 4.04 o 3 -7 0 57.89 72.33 8.92 o 4 -7 0 70.27 68.15 7.75 o 5 -7 0 18.76 17.24 4.77 o 6 -7 0 104.72 96.74 9.65 o 7 -7 0 340.11 340.12 22.03 o 8 -7 0 43.44 40.77 8.42 o 9 -7 0 103.17 116.22 11.63 o 10 -7 0 75.25 78.14 7.91 o 0 -6 0 1500.59 1517.36 81.93 o 1 -6 0 2500.77 2632.33 78.32 o 2 -6 0 1425.63 1400.29 80.96 o 3 -6 0 417.95 358.14 12.47 o 4 -6 0 1306.95 1299.37 25.01 o 5 -6 0 586.05 582.52 17.12 o 6 -6 0 711.11 685.86 30.83 o 7 -6 0 560.48 527.14 28.39 o 8 -6 0 464.08 503.87 27.92 o 9 -6 0 270.42 273.06 19.58 o 10 -6 0 223.97 228.00 15.72 o 11 -6 0 343.25 355.43 19.51 o 1 -5 0 9.00 9.91 5.99 o 2 -5 0 676.14 739.32 37.34 o 3 -5 0 23.07 22.29 10.89 o 4 -5 0 175.27 177.96 29.32 o 5 -5 0 92.91 97.56 9.52 o 6 -5 0 291.14 309.35 17.62 o 7 -5 0 3.41 7.67 4.94 o 8 -5 0 292.53 261.27 20.17 o 9 -5 0 84.21 94.28 15.00 o 10 -5 0 8.37 12.83 5.92 o 11 -5 0 29.40 34.77 6.25 o 12 -5 0 55.39 50.80 7.17 o 0 -4 0 1920.92 1882.56 74.61 o 1 -4 0 1454.24 1381.49 45.12 o 2 -4 0 3583.29 3739.87 113.47 o 3 -4 0 3488.54 3658.15 119.71 o 4 -4 0 2454.58 2279.74 97.19 o 5 -4 0 811.48 775.60 59.12 o 6 -4 0 2258.39 2291.24 46.67 o 7 -4 0 773.71 762.03 27.84 o 8 -4 0 2024.19 2016.84 54.69 o 9 -4 0 906.05 874.35 35.79 o 10 -4 0 289.44 287.18 19.47 o 11 -4 0 120.90 125.65 11.05 o 12 -4 0 122.42 96.98 11.11 o 1 -3 0 992.31 1022.29 32.86 o 2 -3 0 714.20 767.86 30.07 o 3 -3 0 95.29 82.64 15.86 o 4 -3 0 224.67 204.02 26.86 o 5 -3 0 20.14 18.74 10.86 o 6 -3 0 2.03 9.12 10.91 o 7 -3 0 287.19 277.09 20.89 o 8 -3 0 243.95 246.47 17.22 o 9 -3 0 1147.82 1136.48 30.20 o 10 -3 0 80.57 70.27 11.28 o 11 -3 0 76.47 70.77 7.57 o 12 -3 0 32.29 29.67 6.77 o 0 -2 0 9472.96 9417.29 161.51 o 1 -2 0 741.23 719.28 22.53 o 2 -2 0 9481.36 9148.58 170.97 o 3 -2 0 4520.65 4440.02 112.27 o 4 -2 0 1311.92 1160.26 57.81 o 5 -2 0 3879.90 3618.81 121.68 o 6 -2 0 2696.63 2702.41 111.76 o 7 -2 0 966.91 957.02 69.34 o 8 -2 0 1077.18 1022.70 29.71 o 9 -2 0 812.58 801.17 24.58 o 10 -2 0 802.40 786.79 48.05 o 11 -2 0 454.68 452.90 21.67 o 12 -2 0 298.46 269.43 41.24 o 1 -1 0 2618.04 2570.12 30.02 o 2 -1 0 379.60 370.65 11.46 o 3 -1 0 881.97 797.19 18.31 o 4 -1 0 603.42 626.75 37.53 o 5 -1 0 76.80 75.09 16.28 o 6 -1 0 396.72 405.27 39.34 o 7 -1 0 359.11 376.16 29.42 o 8 -1 0 125.17 102.93 10.56 o 9 -1 0 592.35 585.53 23.11 o 10 -1 0 172.41 196.88 23.18 o 11 -1 0 243.70 211.85 23.49 o 12 -1 0 13.08 5.84 5.26 o 13 -1 0 68.58 61.63 13.92 o 1 0 0 2303.46 2181.47 40.43 o 2 0 0 1446.14 1395.88 38.77 o 3 0 0 735.51 723.01 17.11 o 4 0 0 2301.89 1983.53 93.81 o 5 0 0 2093.64 1972.17 79.77 o 6 0 0 17.20 1.10 6.78 o 7 0 0 3585.33 3512.83 131.22 o 8 0 0 613.75 567.16 53.66 o 9 0 0 736.14 743.64 34.50 o 10 0 0 554.21 597.57 41.84 o 11 0 0 753.90 722.15 45.14 o 12 0 0 414.21 444.95 31.48 o 13 0 0 281.58 314.87 20.71 o 1 1 0 2625.83 2516.46 51.58 o 2 1 0 374.51 387.84 20.85 o 3 1 0 867.51 846.08 37.07 o 4 1 0 589.70 548.48 34.94 o 5 1 0 84.00 77.78 16.07 o 6 1 0 393.94 413.17 38.92 o 7 1 0 376.56 364.94 40.49 o 8 1 0 111.45 125.76 17.39 o 9 1 0 611.92 581.37 32.13 o 10 1 0 166.85 169.39 22.88 o 11 1 0 238.80 242.58 26.83 o 12 1 0 17.64 11.91 7.91 o 13 1 0 68.28 63.52 9.71 o 2 2 0 9546.49 9097.21 163.99 o 3 2 0 4401.49 4361.30 105.95 o 4 2 0 1306.18 1131.31 53.62 o 5 2 0 3656.40 3634.37 114.29 o 6 2 0 2913.97 2884.37 108.66 o 7 2 0 933.98 935.02 64.94 o 8 2 0 1044.29 972.45 39.58 o 9 2 0 877.05 836.48 48.18 o 10 2 0 747.55 745.39 47.36 o 11 2 0 485.31 477.63 36.31 o 12 2 0 306.03 295.46 25.03 o 13 2 0 173.45 194.49 15.12 o 2 3 0 732.63 734.01 38.55 o 3 3 0 90.88 102.35 16.71 o 4 3 0 219.47 201.74 23.61 o 5 3 0 17.50 22.62 10.46 o 6 3 0 3.66 8.93 7.02 o 7 3 0 306.02 301.09 19.47 o 8 3 0 248.78 228.07 19.38 o 9 3 0 1138.09 1144.65 55.85 o 10 3 0 77.01 73.08 15.38 o 11 3 0 76.75 87.35 16.14 o 12 3 0 29.09 30.34 8.45 o 2 4 0 3851.18 3851.93 110.60 o 3 4 0 3408.01 3410.39 106.91 o 4 4 0 2519.17 2408.38 93.42 o 5 4 0 782.11 744.02 53.16 o 6 4 0 2376.57 2239.80 100.12 o 7 4 0 726.94 725.50 30.73 o 8 4 0 1819.63 1784.00 66.00 o 9 4 0 1034.68 1045.29 51.21 o 10 4 0 272.73 266.89 25.17 o 11 4 0 121.76 124.82 15.44 o 12 4 0 100.06 92.99 10.55 o 2 5 0 688.69 738.80 48.67 o 3 5 0 25.77 36.26 14.34 o 4 5 0 166.82 160.93 25.00 o 5 5 0 97.31 80.08 18.49 o 6 5 0 284.41 290.16 35.66 o 7 5 0 3.17 -3.14 8.08 o 9 5 0 82.46 87.48 13.08 o 10 5 0 12.60 14.41 6.41 o 2 6 0 1338.86 1404.23 72.98 o 3 6 0 412.41 382.37 38.30 o 4 6 0 1357.49 1350.24 75.89 o 5 6 0 499.01 445.96 42.98 o 6 6 0 751.34 685.13 52.48 o 1 7 0 230.20 248.08 31.74 o 2 7 0 9.41 -8.91 8.91 o 3 7 0 59.36 68.42 18.74 o 4 7 0 75.44 66.05 16.70 o -3 -11 1 11.23 6.13 3.34 o -2 -11 1 7.72 8.57 5.03 o -1 -11 1 22.28 11.84 12.41 o 0 -11 1 72.94 67.39 6.44 o 1 -11 1 20.01 12.00 5.47 o 2 -11 1 6.63 11.84 5.02 o 3 -11 1 47.33 48.97 7.69 o -6 -10 1 55.61 50.75 6.26 o -5 -10 1 292.64 281.52 14.21 o -4 -10 1 102.70 100.57 9.77 o -3 -10 1 344.14 351.97 26.09 o -2 -10 1 369.74 351.55 15.57 o -1 -10 1 474.87 474.77 22.10 o 0 -10 1 263.66 256.75 14.00 o 1 -10 1 219.64 200.42 11.44 o 2 -10 1 308.74 306.39 17.10 o 3 -10 1 418.52 404.85 14.64 o 4 -10 1 94.17 96.66 8.92 o 5 -10 1 96.95 93.58 7.95 o 6 -10 1 212.17 214.63 14.15 o -8 -9 1 62.61 63.41 20.25 o -7 -9 1 24.65 20.71 6.61 o -6 -9 1 64.01 65.65 7.90 o -5 -9 1 58.54 54.15 16.95 o -4 -9 1 30.37 24.78 6.68 o -3 -9 1 21.66 19.74 5.07 o -2 -9 1 51.83 51.26 8.93 o -1 -9 1 222.97 219.41 12.34 o 0 -9 1 98.48 91.08 8.15 o 1 -9 1 63.01 61.11 6.71 o 2 -9 1 41.20 36.52 4.94 o 3 -9 1 7.36 6.20 3.89 o 4 -9 1 18.10 16.65 4.13 o 5 -9 1 62.99 66.92 8.78 o 6 -9 1 3.94 0.51 2.75 o 7 -9 1 86.29 82.17 8.08 o 8 -9 1 28.83 18.12 5.26 o -9 -8 1 496.39 508.15 18.64 o -8 -8 1 246.33 265.78 16.79 o -7 -8 1 1054.07 1013.21 33.44 o -6 -8 1 27.22 25.88 5.97 o -5 -8 1 847.97 851.86 72.07 o -4 -8 1 640.32 619.20 29.43 o -3 -8 1 319.80 335.84 16.51 o -2 -8 1 762.72 758.62 23.02 o -1 -8 1 678.59 653.02 23.09 o 0 -8 1 1066.14 1061.26 27.51 o 1 -8 1 245.96 246.77 11.42 o 2 -8 1 368.81 377.42 14.19 o 3 -8 1 1060.42 1014.75 39.21 o 4 -8 1 120.73 135.17 14.42 o 5 -8 1 354.78 330.78 16.78 o 6 -8 1 439.06 431.82 18.17 o 7 -8 1 200.11 215.80 15.57 o 8 -8 1 335.59 328.05 19.14 o 9 -8 1 174.11 190.34 16.30 o -10 -7 1 61.20 55.29 11.52 o -9 -7 1 91.32 99.14 10.92 o -8 -7 1 239.16 233.50 17.77 o -7 -7 1 44.50 43.91 19.61 o -6 -7 1 344.66 355.59 17.67 o -5 -7 1 108.07 101.17 8.27 o -4 -7 1 60.74 52.49 8.53 o -3 -7 1 64.72 74.11 6.78 o -2 -7 1 178.77 173.76 8.31 o -1 -7 1 312.41 309.30 15.63 o 0 -7 1 270.80 265.52 9.85 o 1 -7 1 35.10 37.27 5.47 o 2 -7 1 144.26 152.39 8.91 o 3 -7 1 20.57 27.54 6.99 o 4 -7 1 236.51 259.16 16.42 o 5 -7 1 10.35 7.96 3.97 o 6 -7 1 51.12 57.30 7.84 o 7 -7 1 43.05 56.09 10.37 o 8 -7 1 32.55 33.65 8.05 o 9 -7 1 4.64 11.26 5.19 o 10 -7 1 101.47 102.99 9.63 o -11 -6 1 167.21 171.57 11.05 o -10 -6 1 473.90 467.66 22.86 o -9 -6 1 807.01 809.30 33.88 o -8 -6 1 171.39 176.35 16.85 o -7 -6 1 1980.17 1999.43 62.18 o -6 -6 1 209.96 196.24 10.88 o -5 -6 1 1455.90 1459.60 28.19 o -4 -6 1 777.29 776.46 19.00 o -3 -6 1 628.25 592.08 26.27 o -2 -6 1 933.44 1002.52 70.57 o -1 -6 1 1187.22 1203.94 83.96 o 0 -6 1 511.21 492.71 32.44 o 1 -6 1 3377.32 3476.52 91.77 o 2 -6 1 579.08 565.08 48.15 o 3 -6 1 1935.08 1967.32 39.99 o 4 -6 1 1049.95 1074.89 26.46 o 5 -6 1 1427.04 1447.01 32.31 o 6 -6 1 1166.21 1130.00 43.93 o 7 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2074.27 47.27 o -6 -4 1 1009.97 1001.29 29.21 o -5 -4 1 1823.13 1845.73 93.66 o -4 -4 1 957.21 953.78 62.62 o -3 -4 1 4923.14 4793.76 143.78 o -2 -4 1 2723.18 2781.98 67.03 o -1 -4 1 1369.58 1330.58 43.24 o 0 -4 1 2513.04 2478.62 61.01 o 1 -4 1 5962.68 6099.26 107.86 o 2 -4 1 2889.98 2882.18 71.44 o 3 -4 1 1636.37 1765.60 77.93 o 4 -4 1 1753.99 1851.72 85.18 o 5 -4 1 1508.24 1391.55 79.09 o 6 -4 1 1067.80 1053.33 43.98 o 7 -4 1 1387.98 1396.31 31.06 o 8 -4 1 597.67 592.84 22.39 o 9 -4 1 471.74 480.24 20.20 o 10 -4 1 399.11 408.99 27.59 o 11 -4 1 363.61 335.53 25.97 o 12 -4 1 170.58 164.85 12.26 o -12 -3 1 37.20 42.70 5.80 o -11 -3 1 25.57 22.96 8.41 o -10 -3 1 74.94 86.53 8.94 o -9 -3 1 129.37 111.71 12.82 o -8 -3 1 1603.87 1670.44 57.38 o -7 -3 1 10.99 7.89 3.65 o -6 -3 1 67.23 83.15 19.74 o -5 -3 1 329.40 362.16 38.23 o -4 -3 1 167.14 190.75 25.98 o -3 -3 1 232.36 221.68 15.86 o -2 -3 1 383.91 382.51 20.25 o -1 -3 1 326.14 293.73 13.83 o 0 -3 1 60.74 51.85 7.49 o 1 -3 1 556.57 574.33 24.53 o 2 -3 1 2519.36 2693.53 61.38 o 3 -3 1 361.28 359.28 31.14 o 4 -3 1 1272.62 1309.15 66.38 o 5 -3 1 175.62 178.65 26.78 o 6 -3 1 24.13 16.43 10.23 o 7 -3 1 344.03 333.79 16.75 o 8 -3 1 626.32 609.70 24.47 o 9 -3 1 66.17 66.38 7.35 o 10 -3 1 60.68 64.90 6.18 o 11 -3 1 51.69 46.59 14.68 o 12 -3 1 13.07 5.43 3.66 o -13 -2 1 308.56 337.92 17.49 o -12 -2 1 174.82 142.80 20.84 o -11 -2 1 546.24 536.45 19.14 o -10 -2 1 371.71 387.96 17.68 o -9 -2 1 1335.50 1277.78 36.04 o -8 -2 1 1845.95 1799.94 41.22 o -7 -2 1 213.24 171.09 28.58 o -6 -2 1 2654.13 2621.17 109.23 o -5 -2 1 3608.43 3529.80 117.26 o -4 -2 1 812.02 769.06 26.33 o -3 -2 1 3243.21 3118.79 57.65 o -2 -2 1 9028.67 9110.90 117.86 o -1 -2 1 22109.53 21338.43 188.21 o 0 -2 1 258.95 257.72 10.36 o 1 -2 1 3653.77 3617.14 59.88 o 2 -2 1 3900.87 3839.86 91.96 o 3 -2 1 1547.92 1436.25 57.89 o 4 -2 1 2209.36 2043.73 54.38 o 5 -2 1 1358.38 1314.04 47.81 o 6 -2 1 1412.46 1457.07 81.24 o 7 -2 1 4890.52 4944.40 170.43 o 8 -2 1 6.97 5.28 3.33 o 9 -2 1 1726.33 1679.11 46.16 o 10 -2 1 434.97 431.97 22.33 o 11 -2 1 657.24 659.79 36.52 o 12 -2 1 562.80 529.29 71.02 o -13 -1 1 15.04 10.77 10.76 o -12 -1 1 8.87 11.74 6.80 o -11 -1 1 67.82 77.64 15.70 o -10 -1 1 149.85 137.14 13.12 o -9 -1 1 252.55 241.61 14.04 o -8 -1 1 164.54 163.44 10.86 o -7 -1 1 138.06 157.63 18.66 o -6 -1 1 552.05 564.99 32.62 o -5 -1 1 333.70 316.31 15.89 o -4 -1 1 888.80 870.40 22.00 o -3 -1 1 2.13 5.95 2.30 o -2 -1 1 2996.27 2884.28 45.86 o -1 -1 1 3104.17 2979.23 55.77 o 0 -1 1 1076.75 1060.88 16.15 o 1 -1 1 244.31 229.11 8.65 o 2 -1 1 203.55 192.02 14.32 o 3 -1 1 186.23 200.22 17.98 o 4 -1 1 483.49 488.88 33.22 o 5 -1 1 589.89 626.67 43.37 o 6 -1 1 515.29 560.06 45.52 o 7 -1 1 14.74 18.58 10.95 o 8 -1 1 36.92 44.49 5.90 o 9 -1 1 22.09 17.14 7.59 o 10 -1 1 728.89 700.27 42.94 o 11 -1 1 0.86 1.15 5.80 o 12 -1 1 11.88 14.25 6.37 o 13 -1 1 55.53 47.46 12.26 o -13 0 1 488.63 526.08 28.07 o -12 0 1 132.94 153.93 19.63 o -11 0 1 642.28 682.47 44.40 o -10 0 1 269.41 278.34 28.61 o -9 0 1 1295.15 1251.96 81.42 o -8 0 1 2794.15 2688.92 83.86 o -7 0 1 317.52 358.46 38.93 o -6 0 1 3684.00 3508.68 119.05 o -5 0 1 2496.11 2297.87 45.06 o -4 0 1 245.75 222.93 12.18 o -3 0 1 6214.46 6031.06 131.46 o -2 0 1 969.58 874.37 29.38 o -1 0 1 2092.42 2037.22 52.99 o 0 0 1 14.72 18.03 2.90 o 2 0 1 5987.32 5619.74 103.44 o 3 0 1 3840.12 3446.47 84.33 o 4 0 1 11488.14 11378.54 216.05 o 5 0 1 758.67 727.34 46.72 o 6 0 1 250.81 198.75 27.48 o 7 0 1 1509.66 1407.23 80.99 o 8 0 1 129.01 110.23 13.29 o 9 0 1 2464.84 2404.15 68.50 o 10 0 1 277.91 299.49 29.15 o 11 0 1 71.69 102.58 17.11 o 12 0 1 205.54 243.76 22.39 o 13 0 1 112.82 118.26 25.28 o -13 1 1 19.62 25.50 6.96 o -12 1 1 10.84 10.04 7.29 o -11 1 1 66.22 50.55 13.30 o -10 1 1 156.69 166.70 22.55 o -9 1 1 239.04 203.38 22.63 o -8 1 1 171.29 157.25 28.53 o -7 1 1 128.94 154.33 26.54 o -6 1 1 572.83 624.12 46.69 o -5 1 1 339.63 297.25 29.59 o -4 1 1 887.74 939.75 44.28 o -3 1 1 2.43 5.98 5.06 o -2 1 1 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