#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:41:05 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199046 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108054.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_2108054 _cell_angle_alpha 91.391 _cell_angle_beta 101.045 _cell_angle_gamma 110.180 _cell_length_a 7.7856 _cell_length_b 10.1191 _cell_length_c 14.6470 _exptl_crystal_F_000 564.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file xm5008ksc02bsup3.hkl _cod_data_source_block ksc02b _shelx_title ' ksc02b in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 241.44 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 3432.69 3308.88 35.24 o 2 0 0 23954.76 23598.80 196.21 o 3 0 0 11701.21 11201.69 98.58 o 4 0 0 143.77 196.64 16.08 o 5 0 0 1462.73 1482.82 36.29 o 6 0 0 1017.45 1070.68 40.60 o 7 0 0 2.20 -14.13 35.31 o 8 0 0 149.21 137.12 46.35 o 9 0 0 190.79 114.32 74.72 o -9 1 0 241.25 314.22 83.66 o -8 1 0 639.26 704.30 48.96 o -7 1 0 20.42 73.92 31.07 o -6 1 0 698.34 800.20 39.18 o -5 1 0 4095.72 3972.42 55.37 o -4 1 0 306.68 306.56 17.29 o -3 1 0 3146.08 2889.49 34.90 o -2 1 0 30371.28 31831.54 263.11 o -1 1 0 77.26 59.24 7.02 o 0 1 0 2254.29 2338.02 27.30 o 1 1 0 1713.68 1643.55 20.54 o 2 1 0 2321.73 2197.69 36.30 o 3 1 0 265.73 209.94 13.20 o 4 1 0 580.59 627.18 22.27 o 5 1 0 31.88 3.60 19.35 o 6 1 0 1827.77 1765.16 49.80 o 7 1 0 449.80 316.02 38.64 o 8 1 0 76.70 116.66 46.01 o -9 2 0 157.30 286.12 78.55 o -8 2 0 416.68 510.21 46.59 o -7 2 0 155.74 83.72 30.16 o -6 2 0 839.36 830.58 36.90 o -5 2 0 630.74 551.29 23.92 o -4 2 0 11.72 30.57 14.24 o -3 2 0 7266.26 7186.82 67.59 o -2 2 0 10.93 18.15 10.82 o -1 2 0 483.20 640.48 23.47 o 0 2 0 2680.94 2740.02 25.20 o 1 2 0 1421.02 1539.28 20.39 o 2 2 0 429.57 554.90 14.06 o 3 2 0 782.63 786.20 20.83 o 4 2 0 2083.53 2035.13 43.69 o 5 2 0 7.21 -6.32 18.97 o 6 2 0 756.63 674.13 35.00 o 7 2 0 382.23 414.18 59.54 o 8 2 0 3.48 42.41 35.48 o -9 3 0 39.25 48.30 43.07 o -8 3 0 794.94 790.53 51.06 o -7 3 0 191.45 189.58 32.17 o -6 3 0 892.90 759.73 36.77 o -5 3 0 2009.89 1991.79 42.32 o -4 3 0 615.23 619.19 18.58 o -3 3 0 1011.36 1112.21 21.74 o -2 3 0 2864.76 2833.09 30.42 o -1 3 0 2805.31 2793.70 27.03 o 0 3 0 399.00 481.34 11.95 o 1 3 0 9295.85 9704.71 76.67 o 2 3 0 2003.64 1920.26 24.71 o 3 3 0 3107.02 3406.61 39.67 o 4 3 0 2347.41 2238.16 36.39 o 5 3 0 560.38 612.80 29.48 o 6 3 0 57.70 49.06 30.39 o 7 3 0 538.67 603.98 40.15 o 8 3 0 38.94 73.15 37.11 o -9 4 0 12.41 86.24 50.27 o -8 4 0 614.57 625.81 49.11 o -7 4 0 2535.01 2696.98 85.01 o -6 4 0 0.26 25.21 27.68 o -5 4 0 918.56 947.16 44.19 o -4 4 0 1164.20 1265.01 29.24 o -3 4 0 1496.27 1642.52 27.98 o -2 4 0 3097.25 2936.27 30.02 o -1 4 0 2872.14 2944.57 29.00 o 0 4 0 176.39 177.84 10.75 o 1 4 0 1928.22 2046.08 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11 0 680.04 698.15 40.94 o 2 11 0 432.02 396.42 54.20 o -7 12 0 207.91 447.70 101.55 o -6 12 0 255.57 289.04 53.57 o -5 12 0 819.60 869.32 59.49 o -4 12 0 838.84 850.00 53.65 o -3 12 0 22.37 33.33 34.31 o -2 12 0 953.79 962.39 46.30 o -1 12 0 697.02 732.92 42.87 o 0 12 0 14.59 35.06 33.15 o -4 13 0 558.16 572.35 55.54 o -3 13 0 23.77 45.77 36.48 o 3 -13 1 169.88 149.72 47.80 o 4 -13 1 157.16 247.78 50.52 o 0 -12 1 17.30 34.61 34.28 o 1 -12 1 682.96 654.79 42.67 o 2 -12 1 251.19 252.13 37.59 o 3 -12 1 4.28 -2.46 34.57 o 4 -12 1 1393.42 1305.74 112.83 o 5 -12 1 30.12 64.77 49.32 o 6 -12 1 295.14 312.63 52.73 o -2 -11 1 242.04 231.55 36.34 o -1 -11 1 933.54 980.95 45.84 o 0 -11 1 40.35 48.81 32.20 o 1 -11 1 668.68 766.01 41.47 o 2 -11 1 2781.15 2756.28 66.77 o 3 -11 1 104.11 154.30 36.23 o 4 -11 1 1595.04 1585.50 72.55 o 5 -11 1 1051.66 1136.41 50.95 o 6 -11 1 177.05 181.14 39.75 o 7 -11 1 960.80 1023.43 79.10 o -3 -10 1 255.72 295.41 42.50 o -2 -10 1 761.04 633.68 39.26 o -1 -10 1 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72.58 14.05 o 4 -2 1 1324.45 1191.15 30.58 o 5 -2 1 1973.68 1968.38 69.40 o 6 -2 1 140.54 172.08 28.69 o 7 -2 1 135.60 124.07 30.75 o 8 -2 1 223.01 221.13 49.56 o 9 -2 1 14.35 -30.66 73.45 o -9 -1 1 122.57 127.31 46.22 o -8 -1 1 0.24 73.29 39.64 o -7 -1 1 1119.80 1231.16 46.38 o -6 -1 1 761.82 642.37 34.89 o -5 -1 1 1950.97 1996.80 49.60 o -4 -1 1 2200.16 1936.51 35.72 o -3 -1 1 51.25 74.85 12.81 o -2 -1 1 5769.74 5833.39 54.66 o -1 -1 1 899.60 804.79 14.44 o 0 -1 1 12.60 3.98 5.66 o 1 -1 1 1738.29 1626.67 19.13 o 2 -1 1 572.15 676.47 17.75 o 3 -1 1 59.18 62.89 12.84 o 4 -1 1 639.85 642.26 18.62 o 5 -1 1 815.41 764.57 26.48 o 6 -1 1 243.89 211.07 28.67 o 7 -1 1 123.91 50.51 29.82 o 8 -1 1 466.72 385.82 49.62 o 9 -1 1 33.56 102.82 79.19 o -9 0 1 213.54 195.43 76.00 o -8 0 1 97.14 20.80 71.53 o -7 0 1 531.17 470.65 40.94 o -6 0 1 330.69 262.98 29.61 o -5 0 1 54.95 30.45 19.61 o -4 0 1 5227.17 5312.37 60.30 o -3 0 1 268.85 253.87 14.15 o -2 0 1 138.80 159.39 11.93 o -1 0 1 8305.48 8412.48 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