#------------------------------------------------------------------------------ #$Date: 2021-08-21 04:57:52 +0300 (Sat, 21 Aug 2021) $ #$Revision: 268159 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243902.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_2243902 _cell_angle_alpha 64.882 _cell_angle_beta 71.276 _cell_angle_gamma 86.692 _cell_length_a 9.7653 _cell_length_b 11.7251 _cell_length_c 11.8191 _exptl_crystal_F_000 628.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file cq2045Isup2.hkl _cod_data_source_block I _shelx_title ' a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.50 _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 2 0 0 181.98 201.37 5.22 o 3 0 0 129.44 93.28 6.40 o 4 0 0 1283.66 1181.54 23.11 o 5 0 0 2744.02 2652.60 51.33 o 6 0 0 194.52 204.37 11.03 o 7 0 0 1245.24 1347.88 77.17 o 8 0 0 123.95 161.16 48.02 o 9 0 0 789.46 798.18 34.37 o 10 0 0 208.71 217.78 30.13 o -10 1 0 91.32 100.35 24.81 o -9 1 0 1070.74 1086.19 67.07 o -8 1 0 131.62 123.42 9.96 o -7 1 0 281.69 280.24 17.69 o -6 1 0 3606.64 3569.72 44.99 o -5 1 0 2840.68 2932.91 62.27 o -4 1 0 1736.97 1611.96 24.34 o -3 1 0 38.51 44.34 4.23 o -2 1 0 19700.04 18914.82 252.48 o 1 1 0 5598.93 5873.84 37.44 o 2 1 0 1039.09 1052.05 12.13 o 3 1 0 16.73 21.38 4.73 o 4 1 0 106.50 111.62 11.45 o 5 1 0 6181.86 6223.58 148.30 o 6 1 0 189.17 199.22 11.10 o 7 1 0 3081.28 3128.83 91.54 o 8 1 0 405.01 395.31 18.83 o 9 1 0 709.99 694.27 43.70 o 10 1 0 1337.26 1274.29 85.43 o -10 2 0 73.93 71.27 22.56 o -9 2 0 588.21 555.01 60.18 o -8 2 0 497.37 512.07 22.58 o -7 2 0 136.42 116.92 9.49 o -6 2 0 4227.31 4185.90 48.73 o -5 2 0 163.54 146.61 8.07 o -4 2 0 2279.01 2040.11 52.89 o -3 2 0 2291.74 2393.94 25.40 o -2 2 0 6317.89 6455.40 80.04 o -1 2 0 5939.58 5671.48 42.88 o 0 2 0 608.71 608.00 8.52 o 1 2 0 10305.43 10039.10 209.61 o 2 2 0 717.51 726.98 12.74 o 3 2 0 766.38 696.95 15.45 o 4 2 0 3629.87 3597.87 47.77 o 5 2 0 727.61 767.98 32.89 o 6 2 0 1082.72 1037.84 33.63 o 7 2 0 65.01 79.43 10.48 o 8 2 0 1508.17 1579.29 40.37 o 9 2 0 188.16 182.80 17.62 o 10 2 0 1794.32 1777.69 89.01 o -10 3 0 1914.07 1924.18 124.63 o -9 3 0 771.19 690.95 44.09 o -8 3 0 2467.29 2401.31 69.12 o -7 3 0 704.86 709.10 37.78 o -6 3 0 2779.88 2771.19 57.43 o -5 3 0 190.42 184.27 8.18 o -4 3 0 2085.49 1940.43 52.38 o -3 3 0 13.14 10.55 3.42 o -2 3 0 1414.60 1490.72 35.66 o -1 3 0 13911.28 14190.46 116.37 o 0 3 0 12.72 6.03 2.82 o 1 3 0 4762.34 4658.10 43.54 o 2 3 0 1.87 1.80 1.46 o 3 3 0 223.06 196.67 6.16 o 4 3 0 932.20 951.24 20.11 o 5 3 0 90.78 86.04 7.70 o 6 3 0 7345.60 7725.83 119.91 o 7 3 0 51.44 44.68 10.02 o 8 3 0 771.26 797.17 45.27 o 9 3 0 277.22 262.54 19.65 o 10 3 0 448.97 444.10 58.90 o -10 4 0 1505.28 1520.17 121.25 o -9 4 0 66.06 88.77 14.56 o -8 4 0 666.23 687.58 34.83 o -7 4 0 545.03 513.56 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5 12 285.11 258.54 32.59 o -1 5 12 30.63 27.74 18.33 o 0 5 12 998.08 1050.43 49.84 o 1 5 12 347.54 376.37 26.50 o 2 5 12 3335.87 3389.96 111.35 o 3 5 12 0.06 4.47 8.77 o 4 5 12 1406.39 1338.70 53.79 o 5 5 12 154.17 142.70 17.86 o 6 5 12 59.85 52.22 12.68 o 7 5 12 1024.65 941.94 46.69 o 8 5 12 82.53 83.88 17.72 o -2 6 12 2587.30 2641.71 98.63 o -1 6 12 360.72 342.42 34.36 o 0 6 12 2073.77 2048.55 91.31 o 1 6 12 22.48 26.34 13.76 o 2 6 12 111.66 132.45 22.12 o 3 6 12 57.07 60.33 16.46 o 4 6 12 7.09 11.47 10.34 o 5 6 12 1613.36 1571.61 61.82 o 6 6 12 9.42 5.78 8.63 o 7 6 12 1682.54 1730.52 68.32 o 8 6 12 154.77 153.18 19.21 o -2 7 12 953.39 1013.34 67.30 o -1 7 12 621.71 615.41 44.24 o 0 7 12 427.16 437.82 36.88 o 1 7 12 430.96 432.11 23.75 o 2 7 12 377.90 388.04 29.28 o 3 7 12 2122.69 2595.69 458.66 o 4 7 12 711.03 680.21 52.17 o 5 7 12 1092.51 1217.88 193.67 o 6 7 12 139.28 138.27 20.78 o 7 7 12 355.92 377.90 47.23 o 8 7 12 629.90 697.53 89.99 o -2 8 12 186.95 163.82 51.18 o -1 8 12 19.28 16.17 13.66 o 0 8 12 768.09 740.87 49.33 o 1 8 12 1045.98 1072.39 41.08 o 2 8 12 63.92 47.21 16.92 o 3 8 12 1746.72 1676.27 62.78 o 4 8 12 104.38 91.07 16.96 o 5 8 12 3.00 5.19 8.76 o 6 8 12 781.28 801.71 44.88 o 7 8 12 13.80 8.10 10.34 o 8 8 12 2540.35 2700.81 160.23 o -1 9 12 580.10 583.06 41.66 o 0 9 12 20.77 25.15 14.55 o 1 9 12 676.08 614.08 39.83 o 2 9 12 700.36 690.16 45.30 o 3 9 12 7.99 6.89 11.04 o 4 9 12 707.27 652.03 36.49 o 5 9 12 0.57 6.33 7.97 o 6 9 12 1440.98 1511.17 69.22 o 7 9 12 129.61 131.39 20.10 o 0 10 12 6.79 12.79 18.73 o 1 10 12 320.98 298.75 24.32 o 2 10 12 2279.82 2241.81 93.98 o 3 10 12 400.83 405.42 28.37 o 4 10 12 1210.85 1298.68 61.81 o 5 10 12 36.81 29.43 12.57 o 6 10 12 1072.64 1106.73 46.12 o 1 11 12 91.34 102.62 15.84 o 2 11 12 416.89 462.22 37.66 o 3 11 12 0.49 6.18 9.70 o 4 11 12 240.52 234.12 31.79 o 5 11 12 582.83 620.71 36.08 o 3 1 13 66.04 78.38 19.21 o 4 1 13 17.07 18.14 10.07 o 5 1 13 37.95 36.32 12.27 o 1 2 13 360.87 315.07 38.89 o 2 2 13 0.85 3.53 10.61 o 3 2 13 228.77 204.85 25.73 o 4 2 13 49.80 49.53 16.07 o 5 2 13 4.43 9.70 11.66 o 6 2 13 161.84 158.96 19.10 o 1 3 13 69.22 59.35 19.28 o 2 3 13 1661.03 1644.17 75.83 o 3 3 13 203.27 206.91 20.41 o 4 3 13 322.91 316.49 28.28 o 5 3 13 58.05 53.58 14.52 o 6 3 13 40.51 37.80 12.61 o 7 3 13 9.66 10.70 8.62 o 0 4 13 95.54 91.99 19.47 o 1 4 13 366.79 378.23 42.39 o 2 4 13 833.12 807.27 43.56 o 3 4 13 52.95 43.02 19.60 o 4 4 13 104.21 99.70 17.69 o 5 4 13 1.71 10.84 11.01 o 6 4 13 245.37 187.69 23.21 o 7 4 13 24.45 28.83 11.23 o 0 5 13 177.45 170.43 26.04 o 1 5 13 228.88 233.72 29.06 o 2 5 13 15.03 12.47 10.10 o 3 5 13 120.91 127.18 18.38 o 4 5 13 111.68 87.81 15.72 o 5 5 13 2.02 4.24 8.94 o 6 5 13 132.44 129.36 20.03 o 7 5 13 3.41 8.56 9.14 o 0 6 13 244.96 222.01 30.74 o 1 6 13 29.99 37.84 15.77 o 2 6 13 1241.29 1461.27 247.24 o 3 6 13 453.61 460.38 38.06 o 4 6 13 23.93 27.21 12.69 o 5 6 13 303.92 284.06 24.57 o 6 6 13 68.61 72.25 15.36 o 7 6 13 10.43 21.11 10.24 o 0 7 13 205.85 222.68 31.63 o 1 7 13 455.69 417.72 35.46 o 2 7 13 90.09 92.62 17.64 o 3 7 13 433.32 549.13 142.94 o 4 7 13 2.71 9.90 13.14 o 5 7 13 766.50 831.11 92.28 o 6 7 13 12.14 10.30 8.68 o 7 7 13 300.02 259.66 24.00 o 0 8 13 175.45 170.62 25.22 o 1 8 13 101.25 90.82 17.79 o 2 8 13 404.50 390.24 25.16 o 3 8 13 385.23 328.59 25.29 o 4 8 13 383.01 398.29 27.46 o 5 8 13 3.19 6.17 12.30 o 6 8 13 352.21 469.72 62.46 o 1 9 13 247.19 185.51 32.05 o 2 9 13 1136.84 1167.86 46.53 o 3 9 13 268.16 240.74 24.55 o 4 9 13 66.87 62.45 17.78 o 5 9 13 115.24 109.55 18.46 o 2 10 13 8.65 10.58 9.22 o 3 10 13 1.70 8.32 11.62 o 4 10 13 325.93 362.77 26.64 o 4 5 14 0.26 5.41 8.71 o 3 6 14 333.23 334.34 30.19 o 4 6 14 1092.72 1116.26 50.34 o