#------------------------------------------------------------------------------ #$Date: 2025-09-03 21:09:22 +0300 (Wed, 03 Sep 2025) $ #$Revision: 301993 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/00/05/3000550.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3000550 _cell_angle_alpha 68.714 _cell_angle_beta 79.691 _cell_angle_gamma 77.351 _cell_length_a 9.2261 _cell_length_b 15.8333 _cell_length_c 18.3459 _exptl_crystal_F_000 1520.00 _reflns_d_resolution_high 0.8979 _cod_data_source_file MB20.fcf _cod_data_source_block MB20 _shelx_title ' MB20 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 589.86 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 0 0 1302.61 1235.65 213.28 o 2 0 0 18129.64 18753.89 198.60 o 3 0 0 8317.26 7870.49 130.14 o 4 0 0 100.84 34.67 33.09 o 5 0 0 115.70 149.73 43.75 o 6 0 0 4749.79 4809.18 137.71 o 7 0 0 16170.78 16970.23 292.85 o 8 0 0 3455.91 4233.60 163.13 o 9 0 0 81.99 118.84 86.40 o -9 1 0 2252.81 2372.23 203.81 o -8 1 0 17.64 134.02 65.60 o -7 1 0 14565.43 15197.03 274.51 o -6 1 0 432.22 438.68 59.55 o -5 1 0 22327.13 22049.28 386.13 o -4 1 0 168.64 94.15 33.84 o -3 1 0 23850.77 23647.12 370.53 o -2 1 0 22120.02 22271.94 273.16 o -1 1 0 2931.89 2623.65 47.44 o 1 1 0 2832.50 2786.70 45.68 o 2 1 0 147.35 140.38 8.70 o 3 1 0 4551.02 4416.92 70.25 o 4 1 0 1274.91 1038.64 58.41 o 5 1 0 8312.92 8387.35 163.92 o 6 1 0 3673.23 3815.78 127.66 o 7 1 0 4944.95 4871.15 154.62 o 8 1 0 8032.08 8179.09 406.31 o 9 1 0 2012.86 1977.51 154.72 o 10 1 0 440.91 541.73 88.26 o -9 2 0 4588.74 4669.37 183.12 o -8 2 0 100.79 65.56 73.26 o -7 2 0 7187.29 7044.58 184.71 o -6 2 0 2039.66 1885.25 103.31 o -5 2 0 1067.24 1100.70 191.22 o -4 2 0 1087.56 834.88 81.88 o -3 2 0 1558.50 1991.17 63.16 o -2 2 0 347939.38 367727.97 6957.41 o -1 2 0 1836.07 1744.65 26.71 o 0 2 0 10491.16 10420.32 107.94 o 1 2 0 311.99 294.73 14.38 o 2 2 0 2238.80 2123.72 27.31 o 3 2 0 3315.06 3352.96 39.27 o 4 2 0 14015.72 13946.84 108.60 o 5 2 0 15533.20 15835.07 211.05 o 6 2 0 1187.09 1417.14 94.70 o 7 2 0 1180.44 1456.57 122.99 o 8 2 0 2.40 84.55 71.93 o 9 2 0 2083.46 1907.03 185.51 o 10 2 0 1690.69 1411.83 189.76 o -9 3 0 2288.24 2373.21 153.09 o -8 3 0 76.46 123.24 71.42 o -7 3 0 2154.55 2401.18 128.79 o -6 3 0 77.11 42.46 56.50 o -5 3 0 9919.50 9767.82 125.94 o -4 3 0 130.81 91.57 11.82 o -3 3 0 6673.68 7326.15 70.19 o -2 3 0 293880.16 299973.25 4720.52 o -1 3 0 140.70 104.80 8.54 o 0 3 0 1920.31 1989.09 29.34 o 1 3 0 1720.68 1634.35 23.89 o 2 3 0 6673.44 6481.50 51.88 o 3 3 0 19361.07 19456.28 130.87 o 4 3 0 21978.51 22311.06 155.09 o 5 3 0 56.75 14.08 18.13 o 6 3 0 14020.46 14102.16 149.66 o 7 3 0 11163.23 10984.79 139.36 o 8 3 0 2436.93 2249.02 136.57 o 9 3 0 113.58 68.87 25.05 o 10 3 0 883.47 705.15 104.82 o -9 4 0 3610.17 2987.10 210.02 o -8 4 0 2709.33 2703.14 87.90 o -7 4 0 3715.76 3556.68 75.56 o -6 4 0 5265.49 5297.64 91.72 o -5 4 0 389.26 336.47 21.79 o -4 4 0 9617.22 9619.63 91.44 o -3 4 0 6518.34 6434.08 67.55 o -2 4 0 121.48 165.89 11.04 o -1 4 0 7360.05 6851.79 67.67 o 0 4 0 5152.00 5164.24 52.71 o 1 4 0 1.19 -7.70 7.70 o 2 4 0 4889.77 4879.87 45.60 o 3 4 0 62113.19 61436.34 365.10 o 4 4 0 1222.26 958.91 33.58 o 5 4 0 19.31 -11.73 11.73 o 6 4 0 1144.87 1144.60 35.91 o 7 4 0 15345.38 16045.85 155.89 o 8 4 0 3012.77 2830.22 90.96 o 9 4 0 429.16 303.60 32.50 o 10 4 0 19.46 -17.24 42.91 o -8 5 0 1742.83 1321.80 174.68 o -7 5 0 2555.03 2239.59 142.12 o -6 5 0 9785.54 9533.38 140.01 o -5 5 0 3637.54 3693.45 59.35 o -4 5 0 102938.04 102404.37 752.05 o -3 5 0 1499.34 1438.20 27.33 o -2 5 0 1745.72 2051.29 34.47 o -1 5 0 8.59 -10.63 10.63 o 0 5 0 19849.10 19655.82 150.44 o 1 5 0 1586.23 1435.56 27.23 o 2 5 0 53077.49 52551.23 332.14 o 3 5 0 4117.72 4391.03 47.46 o 4 5 0 326.13 223.05 13.67 o 5 5 0 3628.42 3134.63 44.56 o 6 5 0 636.30 484.00 21.88 o 7 5 0 9374.50 9541.75 135.86 o 8 5 0 1420.38 1412.36 169.81 o 9 5 0 133.80 -10.00 39.63 o 10 5 0 1700.94 1796.80 139.74 o -8 6 0 551.81 438.76 39.90 o -7 6 0 92.66 119.53 33.18 o -6 6 0 85.13 149.99 28.32 o -5 6 0 5127.25 5208.81 65.74 o -4 6 0 19892.70 19934.60 175.65 o -3 6 0 8283.31 8434.67 76.24 o -2 6 0 3772.34 3467.75 47.21 o -1 6 0 436.59 297.82 17.80 o 0 6 0 139.60 72.63 12.00 o 1 6 0 19524.32 18936.70 151.44 o 2 6 0 13412.53 14003.68 107.73 o 3 6 0 65.18 -11.39 11.39 o 4 6 0 1608.76 1488.85 30.14 o 5 6 0 30436.93 29382.02 194.17 o 6 6 0 511.66 415.35 21.39 o 7 6 0 5429.34 5233.13 79.16 o 8 6 0 852.16 699.27 52.64 o 9 6 0 1541.05 1211.82 145.22 o -8 7 0 5142.58 5217.46 141.01 o -7 7 0 1894.71 1982.02 110.68 o -6 7 0 4852.61 4508.44 133.61 o -5 7 0 228.84 123.36 21.37 o -4 7 0 42.35 33.14 12.85 o -3 7 0 16.17 -8.85 12.48 o -2 7 0 20026.63 19572.30 158.54 o -1 7 0 1142.42 1075.37 54.57 o 0 7 0 41053.98 39585.20 360.98 o 1 7 0 14519.84 14640.68 192.02 o 2 7 0 1.76 -12.50 12.50 o 3 7 0 3227.95 3218.03 47.86 o 4 7 0 10941.72 10975.57 94.54 o 5 7 0 39511.87 40738.09 261.94 o 6 7 0 917.19 648.38 37.08 o 7 7 0 3969.12 4043.13 63.73 o 8 7 0 780.53 554.18 33.31 o 9 7 0 7371.16 7280.69 110.93 o -7 8 0 4121.90 3937.87 83.18 o -6 8 0 20454.19 20663.86 381.17 o -5 8 0 9805.46 10067.68 137.18 o -4 8 0 44.69 3.11 15.12 o -3 8 0 6766.20 6742.08 73.60 o -2 8 0 5234.53 5216.14 67.24 o -1 8 0 51.55 13.74 12.85 o 0 8 0 22132.08 21920.37 169.46 o 1 8 0 93.20 59.52 15.01 o 2 8 0 1487.79 1348.02 38.60 o 3 8 0 17260.88 16760.01 132.12 o 4 8 0 1485.92 1643.02 39.70 o 5 8 0 83.40 4.34 15.24 o 6 8 0 171.61 89.39 16.63 o 7 8 0 9835.67 10031.52 142.01 o 8 8 0 637.91 438.90 30.30 o 9 8 0 9569.95 9090.72 119.66 o -7 9 0 1995.91 1913.02 70.77 o -6 9 0 3764.20 3867.45 69.78 o -5 9 0 1496.20 1424.20 61.40 o -4 9 0 6732.37 7052.35 78.54 o -3 9 0 1170.08 1130.22 41.75 o -2 9 0 1817.11 1851.43 46.39 o -1 9 0 2394.73 2190.70 51.86 o 0 9 0 3286.62 3175.95 53.35 o 1 9 0 5644.16 5654.64 77.75 o 2 9 0 7837.56 7588.68 87.52 o 3 9 0 24426.73 24931.43 184.67 o 4 9 0 32.45 -20.06 20.06 o 5 9 0 5962.96 5996.64 69.62 o 6 9 0 366.59 333.52 21.20 o 7 9 0 159.85 75.73 23.97 o 8 9 0 2154.01 2008.52 61.82 o 9 9 0 1828.10 1600.93 64.78 o -6 10 0 158.24 217.66 34.56 o -5 10 0 292.11 226.35 30.85 o -4 10 0 902.85 650.94 31.64 o -3 10 0 779.64 713.57 60.30 o -2 10 0 5913.10 5882.39 79.77 o -1 10 0 5090.94 5272.83 75.42 o 0 10 0 115.10 72.85 18.53 o 1 10 0 2078.70 1822.52 46.70 o 2 10 0 9918.28 9897.90 101.56 o 3 10 0 3725.92 4000.25 64.21 o 4 10 0 460.90 313.35 23.84 o 5 10 0 4384.36 4489.25 75.87 o 6 10 0 0.86 -21.04 21.04 o 7 10 0 18597.72 18214.42 148.24 o 8 10 0 3396.89 3552.38 90.33 o -6 11 0 234.34 189.99 35.29 o -5 11 0 1835.97 1730.80 69.64 o -4 11 0 587.18 469.00 34.54 o -3 11 0 2091.22 2100.20 59.47 o -2 11 0 3914.85 4038.08 76.67 o -1 11 0 13933.73 15003.67 146.99 o 0 11 0 5463.72 5332.32 83.53 o 1 11 0 4438.60 4295.72 87.47 o 2 11 0 511.44 294.34 24.75 o 3 11 0 3272.49 3136.84 63.04 o 4 11 0 279.46 158.15 23.76 o 5 11 0 13984.90 14548.88 135.29 o 6 11 0 2223.47 2212.79 59.19 o 7 11 0 12333.65 13187.18 130.76 o 8 11 0 1350.59 1267.82 71.15 o -5 12 0 21.25 -25.37 25.37 o -4 12 0 137.35 122.95 27.67 o -3 12 0 1931.40 1733.75 62.78 o -2 12 0 654.23 594.86 39.53 o -1 12 0 5936.70 6158.48 92.63 o 0 12 0 16591.26 16750.80 279.74 o 1 12 0 3543.41 3625.63 69.42 o 2 12 0 1576.11 1588.28 64.08 o 3 12 0 337.44 291.76 28.02 o 4 12 0 1.17 -23.97 23.97 o 5 12 0 1119.22 943.86 77.38 o 6 12 0 2845.95 2803.11 65.20 o 7 12 0 7749.63 8514.39 104.18 o 8 12 0 164.87 -1.06 29.26 o -4 13 0 64.19 18.72 31.71 o -3 13 0 7225.14 8242.90 112.98 o -2 13 0 2563.03 2798.04 80.56 o -1 13 0 1186.71 909.94 76.43 o 0 13 0 142.37 64.09 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61.24 o -1 -10 1 1109.39 955.04 39.52 o 0 -10 1 1129.99 1112.69 40.99 o 1 -10 1 2271.38 2004.84 51.89 o 2 -10 1 155.07 160.42 22.19 o 3 -10 1 16035.60 16873.13 157.75 o 4 -10 1 335.38 331.28 24.63 o 5 -10 1 4826.83 4982.50 89.87 o 6 -10 1 201.62 133.06 32.89 o -9 -9 1 3205.30 3338.02 76.54 o -8 -9 1 7596.61 7356.98 100.80 o -7 -9 1 2969.40 2874.19 62.00 o -6 -9 1 430.95 425.75 27.89 o -5 -9 1 0.80 26.95 17.13 o -4 -9 1 24971.19 25771.03 193.24 o -3 -9 1 1269.84 1209.57 42.00 o -2 -9 1 4120.07 3923.16 59.94 o -1 -9 1 21.58 -0.74 16.30 o 0 -9 1 8147.71 8155.46 86.21 o 1 -9 1 13691.91 13909.31 129.28 o 2 -9 1 361.48 272.18 21.96 o 3 -9 1 1573.16 1501.18 46.93 o 4 -9 1 2992.85 3226.37 55.41 o 5 -9 1 99.74 25.72 25.15 o 6 -9 1 848.42 696.80 33.70 o 7 -9 1 406.84 293.35 38.47 o -9 -8 1 3553.10 3204.76 124.50 o -8 -8 1 684.33 537.34 31.11 o -7 -8 1 2714.52 2630.80 95.98 o -6 -8 1 6258.62 6430.53 70.06 o -5 -8 1 556.00 532.89 26.10 o -4 -8 1 454.34 375.04 20.85 o -3 -8 1 1850.91 1764.42 42.00 o -2 -8 1 10.62 -14.17 14.17 o -1 -8 1 544.63 300.82 19.68 o 0 -8 1 637.42 512.47 35.91 o 1 -8 1 24299.06 24158.34 195.14 o 2 -8 1 8848.38 9158.18 95.24 o 3 -8 1 1779.97 1707.18 46.39 o 4 -8 1 73.28 75.19 16.63 o 5 -8 1 4655.40 4743.33 71.35 o 6 -8 1 1608.11 1055.42 64.77 o 7 -8 1 353.77 162.50 27.59 o -9 -7 1 6.60 -27.88 27.88 o -8 -7 1 183.62 59.31 24.28 o -7 -7 1 697.52 579.35 28.08 o -6 -7 1 18234.34 18170.50 134.63 o -5 -7 1 331.85 284.33 16.80 o -4 -7 1 12949.51 13102.80 109.32 o -3 -7 1 0.95 -12.18 12.18 o -2 -7 1 6679.01 6853.28 73.28 o -1 -7 1 6816.69 6759.92 81.22 o 0 -7 1 1.26 -12.16 12.16 o 1 -7 1 17795.47 18356.29 152.75 o 2 -7 1 1577.25 1585.60 38.04 o 3 -7 1 5870.29 5646.39 65.73 o 4 -7 1 4721.62 4611.69 55.41 o 5 -7 1 0.48 -17.06 17.06 o 6 -7 1 12554.10 12456.11 293.70 o 7 -7 1 75.24 16.43 36.73 o 8 -7 1 202.33 57.42 48.95 o -9 -6 1 3306.09 3149.89 91.24 o -8 -6 1 1912.05 2157.38 57.21 o -7 -6 1 454.37 338.59 25.17 o -6 -6 1 14905.32 15142.01 131.50 o -5 -6 1 21.09 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