#------------------------------------------------------------------------------ #$Date: 2019-07-06 06:57:19 +0300 (Sat, 06 Jul 2019) $ #$Revision: 216791 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/17/2021707.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_2021707 _cell_angle_alpha 90.000 _cell_angle_beta 93.608 _cell_angle_gamma 90.000 _cell_length_a 7.0872 _cell_length_b 8.4024 _cell_length_c 17.4973 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.7678 _cod_data_source_file cu3148Isup2.hkl _cod_data_source_block I _shelx_title ' mo_190114g_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 255.95 _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 2 0 0 3515.76 2737.89 18.62 o 4 0 0 2708.72 2629.50 17.86 o 6 0 0 5.63 -1.04 3.29 o 8 0 0 0.04 7.62 8.74 o 2 1 0 7428.92 7459.80 30.52 o 3 1 0 23487.22 22010.90 90.92 o 4 1 0 678.02 710.84 5.27 o 5 1 0 582.30 557.13 5.27 o 6 1 0 181.54 181.45 4.13 o 7 1 0 6.88 3.16 3.45 o 8 1 0 1287.72 1302.70 16.57 o 9 1 0 169.92 163.88 13.47 o 0 2 0 19677.84 17973.45 127.96 o 1 2 0 537.82 595.71 4.01 o 2 2 0 9253.27 8547.11 36.39 o 3 2 0 21.52 8.19 1.28 o 4 2 0 3754.11 3709.83 17.84 o 5 2 0 1987.85 1893.18 11.19 o 6 2 0 2822.39 2875.42 15.76 o 7 2 0 805.57 837.22 8.59 o 8 2 0 143.25 125.02 7.43 o 9 2 0 468.59 454.25 14.62 o 1 3 0 3821.08 3690.18 17.84 o 2 3 0 1869.93 1926.97 10.87 o 3 3 0 3820.64 3964.27 18.95 o 4 3 0 2982.04 2937.07 15.06 o 5 3 0 1582.06 1576.66 10.37 o 6 3 0 1168.80 1197.97 9.57 o 7 3 0 514.01 523.22 8.52 o 8 3 0 1050.42 1038.77 17.04 o 0 4 0 336.45 238.56 5.95 o 1 4 0 1011.87 999.74 7.30 o 2 4 0 4008.05 4243.80 21.19 o 3 4 0 1851.62 1849.01 10.84 o 4 4 0 663.78 671.17 6.15 o 5 4 0 3533.27 3517.18 17.96 o 6 4 0 289.25 270.01 5.90 o 7 4 0 1817.76 1809.17 15.16 o 8 4 0 5.99 15.20 8.40 o 1 5 0 2151.29 2191.33 12.64 o 2 5 0 2470.14 2443.93 14.70 o 3 5 0 2.09 1.94 1.91 o 4 5 0 1495.54 1482.02 10.47 o 5 5 0 248.05 244.33 5.90 o 6 5 0 5547.35 5534.60 30.41 o 7 5 0 153.83 154.15 6.45 o 8 5 0 2029.30 2143.92 27.34 o 0 6 0 189.79 181.38 8.03 o 1 6 0 1115.62 1153.78 8.85 o 2 6 0 86.57 88.60 3.23 o 3 6 0 4372.16 4413.58 23.19 o 4 6 0 1931.45 1852.59 13.43 o 5 6 0 3917.93 3918.29 23.99 o 6 6 0 99.93 90.11 5.28 o 7 6 0 2557.19 2560.02 27.68 o 1 7 0 65.35 69.57 3.42 o 2 7 0 4169.42 4052.21 23.22 o 3 7 0 452.65 487.08 8.44 o 4 7 0 3390.46 3420.60 22.44 o 5 7 0 0.32 7.57 4.79 o 6 7 0 2052.29 2084.11 21.69 o 7 7 0 13.19 21.83 9.38 o 0 8 0 854.58 834.14 25.22 o 1 8 0 463.34 467.04 9.16 o 2 8 0 421.03 417.82 9.09 o 3 8 0 1886.11 1917.87 17.98 o 4 8 0 633.47 619.62 12.61 o 5 8 0 2113.79 2098.13 22.37 o 6 8 0 86.40 79.13 10.05 o 1 9 0 2321.25 2285.79 23.61 o 2 9 0 525.89 529.47 12.57 o 3 9 0 897.15 883.22 18.91 o 4 9 0 905.80 870.64 16.67 o 5 9 0 27.65 39.53 10.73 o 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8.72 o -7 2 1 2333.41 2362.25 18.38 o -6 2 1 486.79 490.31 5.76 o -5 2 1 235.31 207.83 3.82 o -4 2 1 134.08 130.32 3.02 o -3 2 1 1760.31 1684.02 8.73 o -2 2 1 8349.32 8591.66 37.56 o -1 2 1 1281.75 1382.00 6.82 o 0 2 1 3287.58 3002.30 13.58 o 1 2 1 1511.58 1475.90 7.73 o 2 2 1 7179.80 6690.25 28.52 o 3 2 1 20344.33 20291.14 79.99 o 4 2 1 2622.54 2913.44 14.89 o 5 2 1 6799.66 6816.83 33.06 o 6 2 1 120.16 118.07 3.58 o 7 2 1 1914.76 1943.67 14.28 o 8 2 1 342.14 323.30 9.24 o 9 2 1 951.66 1041.07 21.54 o -8 3 1 1486.34 1489.12 20.88 o -7 3 1 4.24 3.99 4.47 o -6 3 1 1677.30 1742.85 10.99 o -5 3 1 4736.72 4723.21 22.64 o -4 3 1 52.95 34.84 1.83 o -3 3 1 9685.53 9662.71 42.60 o -2 3 1 0.65 3.52 0.92 o -1 3 1 5925.65 5899.89 28.28 o 0 3 1 13.08 23.56 1.04 o 1 3 1 2915.27 2638.40 14.02 o 2 3 1 2088.67 2034.34 12.00 o 3 3 1 2452.14 2584.81 13.42 o 4 3 1 2874.24 2978.59 15.16 o 5 3 1 1178.80 1182.04 8.77 o 6 3 1 2932.91 2930.93 17.80 o 7 3 1 26.93 26.39 4.37 o 8 3 1 1810.01 1808.32 19.17 o -8 4 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7.54 o -6 6 1 1361.48 1381.87 12.67 o -5 6 1 213.21 217.42 5.93 o -4 6 1 7959.26 8206.06 39.60 o -3 6 1 84.26 88.40 3.23 o -2 6 1 6203.45 6053.85 29.22 o -1 6 1 3.36 7.85 2.06 o 0 6 1 7971.95 7880.65 37.97 o 1 6 1 78.89 72.08 2.77 o 2 6 1 8973.68 9155.87 43.54 o 3 6 1 89.47 91.38 3.31 o 4 6 1 112.14 126.50 4.36 o 5 6 1 140.15 142.80 4.76 o 6 6 1 395.22 384.80 8.70 o 7 6 1 65.84 80.52 8.33 o -7 7 1 595.97 563.45 16.50 o -6 7 1 144.49 148.26 8.09 o -5 7 1 2593.87 2589.83 20.97 o -4 7 1 33.29 36.15 4.10 o -3 7 1 4178.08 4254.16 25.90 o -2 7 1 956.89 928.57 9.24 o -1 7 1 10658.28 10560.24 47.26 o 0 7 1 1442.45 1439.22 11.45 o 1 7 1 4458.17 4523.21 24.36 o 2 7 1 685.05 661.04 8.05 o 3 7 1 2616.90 2537.26 19.55 o 4 7 1 536.86 552.30 8.96 o 5 7 1 201.56 203.50 6.36 o 6 7 1 255.93 256.24 10.36 o 7 7 1 127.88 123.56 10.43 o -6 8 1 681.89 676.75 16.84 o -5 8 1 211.29 215.55 8.66 o -4 8 1 2411.04 2437.91 22.00 o -3 8 1 882.69 859.75 11.39 o -2 8 1 2873.74 2902.39 23.69 o -1 8 1 127.02 124.53 5.40 o 0 8 1 7490.50 7480.15 46.82 o 1 8 1 112.57 125.74 5.67 o 2 8 1 5248.03 5166.43 36.15 o 3 8 1 1844.59 1841.51 18.05 o 4 8 1 418.87 417.06 10.43 o 5 8 1 622.00 622.85 14.83 o 6 8 1 26.28 37.52 9.59 o -5 9 1 263.45 270.03 11.83 o -4 9 1 661.05 665.41 16.27 o -3 9 1 1115.55 1138.76 16.91 o -2 9 1 225.93 224.06 8.40 o -1 9 1 4392.91 4372.94 43.94 o 0 9 1 276.76 256.32 7.73 o 1 9 1 4119.96 4114.95 35.09 o 2 9 1 800.14 785.34 15.13 o 3 9 1 880.88 870.79 15.77 o 4 9 1 1059.49 1055.66 17.82 o 5 9 1 12.93 5.24 9.46 o -3 10 1 290.40 271.59 10.97 o -2 10 1 980.55 938.51 18.04 o -1 10 1 493.31 500.95 15.60 o 0 10 1 1645.69 1701.28 21.80 o 1 10 1 328.52 304.05 11.05 o 2 10 1 422.20 401.99 12.12 o 3 10 1 791.74 812.78 17.33 o -8 0 2 669.45 677.80 18.25 o -6 0 2 5888.58 5895.88 38.69 o -4 0 2 5687.96 5992.34 37.49 o -2 0 2 10032.70 9868.74 92.01 o 4 0 2 297.42 385.65 5.69 o 6 0 2 2435.84 2414.52 19.97 o 8 0 2 481.27 473.76 15.83 o -9 1 2 363.55 339.84 13.49 o -8 1 2 40.45 38.83 5.91 o -7 1 2 2891.81 2843.45 19.50 o -6 1 2 313.97 317.85 5.47 o -5 1 2 3629.46 3650.93 18.21 o -4 1 2 1268.69 1264.74 8.14 o -3 1 2 15642.48 15317.76 58.77 o -2 1 2 1297.21 1340.72 6.83 o -1 1 2 21205.36 19581.42 115.34 o 0 1 2 76.10 54.16 1.04 o 1 1 2 12816.68 12265.58 55.05 o 2 1 2 6208.71 5910.68 28.62 o 3 1 2 1793.46 1839.63 9.99 o 4 1 2 14.57 32.99 1.80 o 5 1 2 47.26 49.20 2.68 o 6 1 2 2789.51 2824.92 16.99 o 7 1 2 909.94 849.02 10.36 o 8 1 2 2.73 -5.85 5.85 o 9 1 2 1296.62 1342.20 24.89 o -9 2 2 790.80 811.04 19.39 o -8 2 2 2071.25 2073.77 22.76 o -7 2 2 630.47 610.81 9.00 o -6 2 2 1467.25 1412.25 10.10 o -5 2 2 0.84 1.64 1.79 o -4 2 2 18250.04 18716.59 68.92 o -3 2 2 244.19 259.50 2.66 o -2 2 2 5803.04 5439.69 22.52 o -1 2 2 481.51 464.76 3.23 o 0 2 2 22725.99 20002.88 84.20 o 1 2 2 7902.84 7436.42 37.92 o 2 2 2 3447.16 3472.33 17.23 o 3 2 2 5562.90 5883.18 27.62 o 4 2 2 0.25 7.14 1.98 o 5 2 2 3338.23 3381.59 17.74 o 6 2 2 768.74 779.31 8.10 o 7 2 2 1281.94 1268.84 11.71 o 8 2 2 437.92 446.54 11.09 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15.62 9.53 o -2 10 2 2012.01 2001.12 22.41 o -1 10 2 578.88 585.74 15.36 o 0 10 2 1153.82 1127.28 18.74 o 1 10 2 787.27 761.08 17.45 o 2 10 2 568.51 611.09 17.29 o 3 10 2 1540.05 1542.30 21.21 o -9 0 3 1243.59 1212.79 42.07 o -7 0 3 556.75 581.11 11.76 o -5 0 3 121.40 111.42 3.52 o -3 0 3 554.73 635.47 5.92 o -1 0 3 7925.50 7846.38 45.63 o 1 0 3 8728.22 8783.38 58.00 o 3 0 3 24148.13 23873.07 155.13 o 5 0 3 9973.29 10061.55 67.97 o 7 0 3 2149.76 2178.35 23.94 o 9 0 3 93.19 121.17 17.93 o -9 1 3 137.81 162.66 11.48 o -8 1 3 1472.49 1406.10 15.12 o -7 1 3 228.49 217.90 5.57 o -6 1 3 19.66 16.02 2.39 o -5 1 3 371.74 379.41 4.54 o -4 1 3 183.80 202.97 2.83 o -3 1 3 190.08 165.85 2.36 o -2 1 3 1229.61 1155.80 5.73 o -1 1 3 70.72 91.00 0.97 o 0 1 3 22144.32 20119.97 118.57 o 1 1 3 10.95 3.78 0.69 o 2 1 3 6588.28 6365.65 30.38 o 3 1 3 861.58 914.80 6.57 o 4 1 3 21207.41 21511.37 94.01 o 5 1 3 16.95 26.26 2.31 o 6 1 3 3683.89 3679.23 20.93 o 7 1 3 616.50 610.47 9.83 o 8 1 3 753.88 788.08 14.11 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