#------------------------------------------------------------------------------ #$Date: 2018-01-17 08:26:30 +0200 (Wed, 17 Jan 2018) $ #$Revision: 205310 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/09/2020912.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_2020912 _cell_angle_alpha 90.000 _cell_angle_beta 91.830 _cell_angle_gamma 90.000 _cell_length_a 12.3982 _cell_length_b 12.8782 _cell_length_c 15.3928 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.7990 _cod_data_source_file ov30973sup4.hkl _cod_data_source_block 3 _shelx_title ' xsc1600_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 375.89 _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 26921.19 28370.26 304.10 o 4 0 0 1369.29 1343.67 23.07 o 6 0 0 31684.09 30508.65 400.86 o 8 0 0 8609.35 8466.46 121.98 o 10 0 0 21.87 17.71 7.97 o 12 0 0 2922.92 2989.24 58.74 o 14 0 0 1631.09 1715.93 67.95 o 2 1 0 111615.47 105279.01 790.63 o 3 1 0 3036.97 3013.51 25.01 o 4 1 0 48252.55 47275.65 501.35 o 5 1 0 2630.43 2533.17 25.36 o 6 1 0 635.80 589.75 11.08 o 7 1 0 762.43 892.30 15.25 o 8 1 0 11311.21 10922.57 108.72 o 9 1 0 1.18 3.86 5.09 o 10 1 0 13148.54 13550.89 120.45 o 11 1 0 25.30 19.97 5.62 o 12 1 0 1441.94 1562.89 32.39 o 13 1 0 3.84 5.61 8.39 o 14 1 0 352.67 286.58 19.19 o 0 2 0 73843.55 70631.55 1412.82 o 1 2 0 4009.69 4075.64 54.72 o 2 2 0 68437.57 67292.92 524.26 o 3 2 0 7306.49 7263.93 56.73 o 4 2 0 4823.78 4892.20 38.29 o 5 2 0 13.74 17.28 2.01 o 6 2 0 36792.48 36736.21 256.70 o 7 2 0 343.30 365.56 10.43 o 8 2 0 12572.52 12726.04 111.63 o 9 2 0 1031.18 1003.64 16.57 o 10 2 0 26.59 24.22 5.07 o 11 2 0 347.25 312.38 11.59 o 12 2 0 3714.25 3852.28 71.58 o 13 2 0 15.63 8.66 11.31 o 14 2 0 1335.36 1380.51 58.96 o 15 2 0 110.25 94.64 17.26 o 1 3 0 484.04 575.00 10.33 o 2 3 0 46504.88 45279.80 638.77 o 3 3 0 1495.23 1607.95 15.84 o 4 3 0 31023.15 31971.58 240.24 o 5 3 0 4395.51 4433.18 35.14 o 6 3 0 1772.22 1792.23 17.40 o 7 3 0 1333.36 1282.60 22.15 o 8 3 0 8683.60 8663.16 71.92 o 9 3 0 57.20 58.63 5.50 o 10 3 0 7818.82 8031.67 86.09 o 11 3 0 212.06 211.32 11.59 o 12 3 0 689.02 679.46 20.54 o 13 3 0 367.98 346.57 18.93 o 14 3 0 288.24 243.24 22.61 o 15 3 0 4.45 -4.59 13.64 o 0 4 0 23127.12 23213.94 214.66 o 1 4 0 2853.33 2953.54 23.15 o 2 4 0 15285.86 14911.13 125.42 o 3 4 0 2444.77 2247.68 24.13 o 4 4 0 4323.54 4398.94 34.82 o 5 4 0 6258.22 6059.44 46.70 o 6 4 0 23014.41 23186.96 153.71 o 7 4 0 1332.99 1278.88 15.87 o 8 4 0 10435.02 10654.59 87.82 o 9 4 0 1965.45 1889.74 25.18 o 10 4 0 518.13 470.73 14.93 o 11 4 0 496.50 458.07 16.27 o 12 4 0 1720.07 1700.72 30.41 o 13 4 0 22.10 22.71 10.24 o 14 4 0 1051.61 1182.70 41.42 o 1 5 0 3294.25 3223.97 24.32 o 2 5 0 32412.26 32935.95 326.27 o 3 5 0 57.89 34.39 3.22 o 4 5 0 33620.11 34620.96 242.49 o 5 5 0 2951.67 2873.16 25.32 o 6 5 0 1904.91 1775.80 27.12 o 7 5 0 7475.19 7550.54 64.71 o 8 5 0 7440.98 7464.11 70.87 o 9 5 0 6.77 8.40 4.68 o 10 5 0 2728.99 2753.78 38.92 o 11 5 0 919.30 859.58 30.00 o 12 5 0 707.38 710.65 20.75 o 13 5 0 647.50 646.94 25.59 o 14 5 0 381.41 330.32 25.90 o 0 6 0 26573.13 26463.80 343.25 o 1 6 0 1489.00 1376.55 13.51 o 2 6 0 9615.38 9680.17 66.63 o 3 6 0 18364.79 19010.27 136.00 o 4 6 0 3104.35 3058.76 29.87 o 5 6 0 6262.10 6246.32 54.36 o 6 6 0 12382.33 12377.03 100.52 o 7 6 0 798.11 727.24 14.33 o 8 6 0 3633.61 3670.26 40.81 o 9 6 0 1885.79 1752.46 31.23 o 10 6 0 37.47 43.29 7.77 o 11 6 0 493.80 495.89 17.89 o 12 6 0 1257.11 1292.70 30.96 o 13 6 0 44.85 16.68 13.44 o 14 6 0 581.77 594.71 34.30 o 1 7 0 9621.03 9533.54 70.86 o 2 7 0 9301.01 8966.00 62.82 o 3 7 0 1611.04 1662.35 17.42 o 4 7 0 7227.82 6862.69 59.34 o 5 7 0 9250.38 9479.64 79.38 o 6 7 0 114.03 95.08 5.88 o 7 7 0 5573.47 5515.87 68.13 o 8 7 0 3036.19 3083.17 36.99 o 9 7 0 408.47 383.96 15.44 o 10 7 0 4088.09 4070.64 53.38 o 11 7 0 880.68 849.90 22.73 o 12 7 0 222.90 212.85 13.86 o 13 7 0 810.63 799.05 28.72 o 0 8 0 14794.37 14812.86 143.10 o 1 8 0 3176.73 3081.46 25.53 o 2 8 0 1274.84 1143.82 13.88 o 3 8 0 10091.36 9654.45 80.63 o 4 8 0 397.58 344.32 9.43 o 5 8 0 1900.81 1909.62 23.23 o 6 8 0 3889.96 3929.11 39.62 o 7 8 0 333.16 309.89 14.58 o 8 8 0 823.69 789.98 17.99 o 9 8 0 5017.92 5015.64 63.27 o 10 8 0 86.75 71.33 9.78 o 11 8 0 808.05 765.15 22.87 o 12 8 0 445.68 453.30 34.16 o 13 8 0 8.75 -0.67 11.07 o 1 9 0 13196.87 13117.50 98.76 o 2 9 0 2231.17 2209.65 25.26 o 3 9 0 55.46 55.39 5.22 o 4 9 0 1100.78 1010.38 16.45 o 5 9 0 4775.68 4757.22 46.96 o 6 9 0 8.99 8.30 5.42 o 7 9 0 5151.62 5283.03 56.80 o 8 9 0 494.70 458.21 15.06 o 9 9 0 60.58 42.96 8.97 o 10 9 0 652.98 649.95 35.92 o 11 9 0 643.78 672.13 22.74 o 12 9 0 53.11 39.14 12.46 o 0 10 0 1141.29 1063.71 37.31 o 1 10 0 3047.32 2974.30 35.82 o 2 10 0 229.27 205.86 8.58 o 3 10 0 10004.65 10051.29 95.00 o 4 10 0 173.62 156.21 13.49 o 5 10 0 3110.44 3048.22 37.90 o 6 10 0 743.31 710.34 17.53 o 7 10 0 465.03 438.98 15.10 o 8 10 0 526.77 471.39 19.42 o 9 10 0 2003.00 1985.91 36.69 o 10 10 0 4.45 -0.18 8.62 o 11 10 0 892.54 856.18 51.28 o 12 10 0 275.65 252.63 30.34 o 1 11 0 10192.54 10079.04 109.04 o 2 11 0 101.00 88.18 7.92 o 3 11 0 47.02 40.91 6.95 o 4 11 0 144.43 124.10 14.41 o 5 11 0 3473.64 3455.78 42.86 o 6 11 0 53.96 47.19 9.89 o 7 11 0 3643.78 3718.66 46.39 o 8 11 0 39.56 33.23 9.10 o 9 11 0 283.32 254.72 15.57 o 10 11 0 123.44 95.45 12.20 o 11 11 0 545.66 512.59 26.13 o 0 12 0 4.42 4.66 11.31 o 1 12 0 2746.74 2748.51 48.12 o 2 12 0 12.34 9.63 7.95 o 3 12 0 6959.20 7121.60 81.04 o 4 12 0 10.79 11.95 7.07 o 5 12 0 2746.77 2814.14 38.72 o 6 12 0 106.24 78.61 9.42 o 7 12 0 125.83 105.78 10.54 o 8 12 0 83.93 73.09 11.43 o 9 12 0 1480.63 1497.72 33.34 o 10 12 0 2.43 4.84 11.99 o 1 13 0 4505.15 4600.78 64.21 o 2 13 0 81.72 92.44 11.18 o 3 13 0 314.00 275.22 16.09 o 4 13 0 1.03 8.24 8.97 o 5 13 0 1886.28 1902.93 31.94 o 6 13 0 25.82 18.85 8.54 o 7 13 0 2195.77 2280.05 41.32 o 8 13 0 2.58 3.51 10.24 o 9 13 0 140.46 101.55 13.38 o 0 14 0 224.87 198.20 21.61 o 1 14 0 505.45 470.24 27.52 o 2 14 0 4.54 7.27 9.33 o 3 14 0 3125.69 3326.56 52.13 o 4 14 0 7.13 2.91 9.86 o 5 14 0 1317.20 1256.77 32.22 o 6 14 0 34.19 30.33 11.21 o 7 14 0 171.79 152.63 24.04 o 1 15 0 1873.63 2012.97 55.35 o 2 15 0 43.60 45.37 12.21 o 3 15 0 145.86 117.65 14.10 o 4 15 0 47.43 42.82 11.96 o 5 15 0 823.03 852.06 29.55 o 0 16 0 123.17 118.29 21.61 o 1 16 0 222.72 200.54 17.40 o -13 0 1 38.34 3.03 10.24 o -11 0 1 7236.04 7422.68 130.50 o -9 0 1 8103.49 8054.08 118.21 o -7 0 1 4470.24 4806.66 72.52 o -5 0 1 8700.51 8751.91 120.12 o -3 0 1 3879.02 4388.01 203.85 o 3 0 1 28175.13 28579.76 374.93 o 5 0 1 21195.02 21598.54 232.56 o 7 0 1 233.34 190.86 9.19 o 9 0 1 13991.29 14599.98 286.45 o 11 0 1 2937.73 3155.31 69.28 o 13 0 1 126.78 119.87 28.65 o 15 0 1 1183.79 1221.63 63.95 o -14 1 1 38.42 10.66 17.32 o -13 1 1 3321.65 3474.89 68.26 o -12 1 1 38.76 34.48 6.71 o -11 1 1 1582.06 1555.85 43.61 o -10 1 1 243.61 208.39 10.11 o -9 1 1 3377.78 3334.42 40.41 o -8 1 1 240.02 253.58 8.77 o -7 1 1 14240.75 13387.94 129.23 o -6 1 1 2344.66 2693.65 33.46 o -5 1 1 10998.82 11203.48 95.69 o -4 1 1 10095.70 10321.64 87.46 o -3 1 1 971.11 1044.43 12.48 o -2 1 1 10.79 13.65 3.17 o -1 1 1 33668.44 33245.21 1113.04 o 1 1 1 39044.66 37079.94 1310.15 o 2 1 1 4664.03 5068.17 67.73 o 3 1 1 1276.40 1240.67 11.27 o 4 1 1 2876.34 2805.83 22.20 o 5 1 1 17084.51 17550.53 124.38 o 6 1 1 1156.68 1212.19 12.74 o 7 1 1 15732.32 15338.54 120.10 o 8 1 1 1112.21 1145.91 14.98 o 9 1 1 199.11 215.28 8.40 o 10 1 1 510.81 456.45 13.64 o 11 1 1 5510.74 5621.42 64.71 o 12 1 1 23.08 18.15 6.97 o 13 1 1 2877.04 2996.84 51.44 o 14 1 1 4.58 2.62 9.94 o 15 1 1 149.54 149.57 25.04 o -15 2 1 511.85 460.99 39.97 o -14 2 1 91.46 79.29 14.99 o -13 2 1 169.56 159.23 13.66 o -12 2 1 47.32 26.19 7.28 o -11 2 1 5212.36 5436.28 62.93 o -10 2 1 409.37 401.46 12.57 o -9 2 1 8401.08 8347.75 100.25 o -8 2 1 869.67 813.66 14.88 o -7 2 1 215.79 248.93 7.88 o -6 2 1 203.74 184.88 5.34 o -5 2 1 27180.21 27670.27 253.01 o -4 2 1 1459.04 1504.59 13.30 o -3 2 1 32267.41 32443.52 298.97 o -2 2 1 997.97 1031.27 11.30 o -1 2 1 6156.61 6773.01 57.55 o 0 2 1 12945.20 13977.09 134.50 o 1 2 1 2819.97 2984.18 43.83 o 2 2 1 2640.82 2959.78 24.84 o 3 2 1 40313.12 41319.04 416.64 o 4 2 1 847.70 956.24 11.02 o 5 2 1 6230.04 6116.56 46.44 o 6 2 1 3627.63 3514.99 29.23 o 7 2 1 900.28 913.86 12.61 o 8 2 1 1089.97 1053.05 14.60 o 9 2 1 10678.87 10813.79 97.67 o 10 2 1 2.40 -1.06 4.40 o 11 2 1 2555.84 2666.29 38.56 o 12 2 1 133.97 111.64 11.56 o 13 2 1 215.24 146.48 16.47 o 14 2 1 252.44 241.86 17.10 o 15 2 1 790.72 869.37 40.32 o -15 3 1 554.08 490.30 45.30 o -14 3 1 1.94 3.33 12.25 o -13 3 1 2496.49 2480.51 56.05 o -12 3 1 452.72 413.85 19.42 o -11 3 1 1654.50 1617.59 36.46 o -10 3 1 1790.15 1816.01 28.31 o -9 3 1 2987.52 3105.79 31.19 o -8 3 1 41.95 42.07 4.07 o -7 3 1 19722.35 20004.55 142.92 o -6 3 1 2877.11 2921.31 24.82 o -5 3 1 11186.62 11238.50 81.32 o -4 3 1 11668.53 12005.48 85.93 o -3 3 1 7696.06 7875.20 62.25 o -2 3 1 5523.76 5863.93 51.59 o -1 3 1 16083.35 17136.80 129.90 o 0 3 1 64.13 56.86 2.35 o 1 3 1 20237.25 21352.64 171.99 o 2 3 1 11917.72 11715.32 122.52 o 3 3 1 443.94 416.34 7.24 o 4 3 1 4655.86 4475.43 45.58 o 5 3 1 23427.58 24296.76 171.28 o 6 3 1 69.70 88.30 3.80 o 7 3 1 15468.46 15608.83 113.50 o 8 3 1 1378.84 1300.57 15.42 o 9 3 1 270.22 283.75 9.62 o 10 3 1 2017.21 1951.09 26.23 o 11 3 1 3035.15 3073.37 42.03 o 12 3 1 172.06 155.64 14.70 o 13 3 1 2488.91 2601.05 64.51 o 14 3 1 57.89 22.96 11.26 o 15 3 1 92.97 112.95 15.08 o -15 4 1 404.33 346.41 37.31 o -14 4 1 413.98 354.28 24.95 o -13 4 1 162.72 167.73 14.26 o -12 4 1 400.87 329.76 14.81 o -11 4 1 2778.19 2775.15 39.62 o -10 4 1 1285.23 1274.19 20.80 o -9 4 1 3597.31 3607.47 39.76 o -8 4 1 3364.56 3238.16 35.73 o -7 4 1 80.73 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10578.57 83.61 o -2 5 1 17931.00 18061.39 138.85 o -1 5 1 10798.57 11081.98 80.15 o 0 5 1 8.20 19.73 2.39 o 1 5 1 12660.23 12235.08 95.07 o 2 5 1 17612.25 17496.81 134.55 o 3 5 1 421.27 424.24 6.91 o 4 5 1 15996.25 16683.99 119.97 o 5 5 1 15362.22 15547.79 112.70 o 6 5 1 4.77 10.61 2.75 o 7 5 1 10568.81 10657.17 87.64 o 8 5 1 2920.23 2876.04 30.39 o 9 5 1 545.43 530.12 15.77 o 10 5 1 825.48 779.43 19.25 o 11 5 1 1712.23 1724.96 46.84 o 12 5 1 168.39 167.03 14.57 o 13 5 1 1601.32 1684.49 45.04 o 14 5 1 281.42 255.81 23.07 o -14 6 1 544.26 496.67 32.81 o -13 6 1 120.06 117.62 13.80 o -12 6 1 537.84 502.27 22.20 o -11 6 1 1492.75 1554.60 29.05 o -10 6 1 52.69 48.99 6.89 o -9 6 1 6372.40 6475.48 65.14 o -8 6 1 4167.34 4131.35 44.76 o -7 6 1 22.89 35.14 6.01 o -6 6 1 12546.66 12746.03 136.19 o -5 6 1 11945.16 12010.13 106.64 o -4 6 1 329.03 283.43 9.29 o -3 6 1 19198.55 18825.22 145.80 o -2 6 1 10778.34 10745.36 79.48 o -1 6 1 1778.29 1604.00 16.38 o 0 6 1 16628.82 15987.65 114.70 o 1 6 1 3828.80 3846.30 31.56 o 2 6 1 3697.07 3441.61 29.02 o 3 6 1 10110.04 9569.83 71.59 o 4 6 1 6911.68 7152.29 55.45 o 5 6 1 5651.17 5463.09 44.14 o 6 6 1 9611.84 9779.34 81.29 o 7 6 1 2756.48 2693.08 28.83 o 8 6 1 2818.45 2701.18 29.76 o 9 6 1 5524.90 5755.58 59.78 o 10 6 1 62.78 62.18 8.26 o 11 6 1 2821.60 2785.18 41.70 o 12 6 1 1532.94 1498.50 30.12 o 13 6 1 41.75 35.08 12.14 o 14 6 1 599.69 654.18 53.29 o -13 7 1 751.05 715.36 27.84 o -12 7 1 561.48 576.46 24.40 o -11 7 1 13.30 13.25 7.95 o -10 7 1 2617.32 2601.25 39.43 o -9 7 1 2600.64 2653.39 34.38 o -8 7 1 2168.95 2031.62 28.17 o -7 7 1 4443.06 4469.91 47.86 o -6 7 1 1593.51 1491.98 21.76 o -5 7 1 4047.35 3945.20 42.02 o -4 7 1 13662.18 13424.54 118.67 o -3 7 1 23.35 24.41 2.79 o -2 7 1 5111.42 4697.27 37.93 o -1 7 1 5089.33 4897.38 39.30 o 0 7 1 277.26 251.47 6.19 o 1 7 1 7077.41 7024.04 54.42 o 2 7 1 10792.66 10485.15 78.34 o 3 7 1 80.64 88.76 7.57 o 4 7 1 9524.72 9339.51 77.83 o 5 7 1 5588.24 5528.56 50.17 o 6 7 1 451.57 400.53 10.42 o 7 7 1 4422.96 4318.24 42.18 o 8 7 1 3530.91 3571.94 43.25 o 9 7 1 52.54 57.42 8.17 o 10 7 1 5378.96 5529.66 67.20 o 11 7 1 940.07 911.41 23.86 o 12 7 1 94.04 107.91 11.71 o 13 7 1 755.54 810.88 30.16 o -13 8 1 53.19 56.39 13.30 o -12 8 1 527.66 503.09 24.14 o -11 8 1 2086.66 2148.65 65.36 o -10 8 1 174.89 170.92 12.41 o -9 8 1 305.49 313.40 20.15 o -8 8 1 6698.61 6663.88 67.77 o -7 8 1 46.74 38.18 6.14 o -6 8 1 4281.96 4230.91 46.07 o -5 8 1 4066.01 3941.42 43.22 o -4 8 1 965.22 924.17 16.37 o -3 8 1 5248.67 5055.69 58.89 o -2 8 1 11055.20 10726.98 87.70 o -1 8 1 1511.36 1526.75 16.37 o 0 8 1 17233.82 16766.83 122.07 o 1 8 1 4243.66 4231.10 35.91 o 2 8 1 5978.55 5792.94 46.95 o 3 8 1 10888.61 10817.18 89.33 o 4 8 1 3986.49 3941.95 38.55 o 5 8 1 1166.32 1122.44 19.47 o 6 8 1 9019.04 9069.04 78.11 o 7 8 1 238.82 239.75 9.51 o 8 8 1 3148.38 3106.01 38.53 o 9 8 1 1547.06 1508.69 28.86 o 10 8 1 369.55 351.80 20.77 o 11 8 1 348.16 361.61 23.08 o 12 8 1 1344.84 1267.34 29.91 o 13 8 1 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