#------------------------------------------------------------------------------ #$Date: 2016-04-28 05:15:37 +0300 (Thu, 28 Apr 2016) $ #$Revision: 182308 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/31/1543168.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_1543168 _cell_angle_alpha 78.903 _cell_angle_beta 79.552 _cell_angle_gamma 68.655 _cell_length_a 8.5765 _cell_length_b 9.8469 _cell_length_c 10.2677 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file zp4005Isup2.hkl _cod_data_source_block I _shelx_title ' FeKa_102_tricp in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 185.90 _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 24.26 25.90 1.23 o 2 0 0 946.45 906.86 12.60 o 3 0 0 163.59 171.07 1.73 o 4 0 0 126.19 141.48 1.94 o 5 0 0 0.01 0.51 0.15 o 6 0 0 0.53 0.43 0.33 o 7 0 0 0.11 0.43 0.27 o 8 0 0 153.30 145.20 3.04 o 9 0 0 7.36 8.99 0.70 o -9 1 0 3.00 3.15 0.59 o -8 1 0 140.12 140.81 2.93 o -7 1 0 458.93 430.03 5.37 o -6 1 0 129.07 133.57 1.72 o -5 1 0 37.56 29.15 0.70 o -4 1 0 223.31 225.35 2.32 o -3 1 0 1169.83 1263.95 11.07 o -2 1 0 167.65 136.09 1.33 o -1 1 0 265.30 265.82 2.67 o 0 1 0 6.45 5.41 0.14 o 1 1 0 27.67 29.09 1.15 o 2 1 0 24.80 24.55 0.35 o 3 1 0 1028.96 981.65 9.74 o 4 1 0 266.88 302.56 3.33 o 5 1 0 864.80 896.79 10.37 o 6 1 0 14.13 14.95 0.39 o 7 1 0 127.35 116.38 2.02 o 8 1 0 70.68 72.06 1.53 o 9 1 0 36.82 33.01 1.41 o -8 2 0 7.02 5.63 0.67 o -7 2 0 157.65 151.48 2.02 o -6 2 0 156.97 139.82 1.82 o -5 2 0 20.60 17.09 0.50 o -4 2 0 1432.40 1512.51 18.78 o -3 2 0 11.75 8.55 0.23 o -2 2 0 49.90 75.53 0.71 o -1 2 0 588.60 562.88 4.54 o 0 2 0 256.57 239.68 2.12 o 1 2 0 1053.08 1043.37 12.81 o 2 2 0 6776.35 6098.08 52.19 o 3 2 0 28.69 37.90 0.78 o 4 2 0 52.81 61.29 0.73 o 5 2 0 46.86 53.79 0.74 o 6 2 0 13.88 13.76 0.44 o 7 2 0 138.55 141.30 2.73 o 8 2 0 46.97 41.77 1.13 o 9 2 0 154.91 150.04 2.66 o -8 3 0 16.69 17.34 0.86 o -7 3 0 23.85 27.16 0.74 o -6 3 0 30.44 27.22 1.16 o -5 3 0 92.89 83.00 1.13 o -4 3 0 105.03 93.94 1.08 o -3 3 0 17.11 21.87 0.36 o -2 3 0 790.46 772.67 6.25 o -1 3 0 1452.92 1406.31 11.32 o 0 3 0 68.26 71.86 0.77 o 1 3 0 9432.75 8758.16 86.09 o 2 3 0 1551.93 1555.41 14.33 o 3 3 0 22.18 22.88 0.33 o 4 3 0 13.03 9.02 0.25 o 5 3 0 285.60 289.07 2.66 o 6 3 0 97.41 104.18 1.13 o 7 3 0 94.08 87.99 1.46 o 8 3 0 71.28 69.16 1.42 o 9 3 0 10.13 10.46 0.75 o -7 4 0 2.72 2.13 0.38 o -6 4 0 8.80 9.58 0.51 o -5 4 0 79.93 70.05 1.13 o -4 4 0 30.24 28.12 0.50 o -3 4 0 87.76 93.36 1.12 o -2 4 0 1418.18 1458.56 11.41 o -1 4 0 49.60 48.38 0.59 o 0 4 0 1837.25 1845.96 15.65 o 1 4 0 599.95 565.36 5.21 o 2 4 0 88.55 87.97 1.14 o 3 4 0 67.37 70.52 0.81 o 4 4 0 63.94 58.02 0.70 o 5 4 0 12.55 9.43 0.29 o 6 4 0 11.39 9.27 0.28 o 7 4 0 1.11 1.28 0.23 o 8 4 0 67.98 66.06 1.14 o 9 4 0 65.31 64.98 2.04 o 10 4 0 15.48 16.53 0.85 o -7 5 0 25.20 23.21 0.93 o -6 5 0 9.47 10.94 0.67 o -5 5 0 4.80 4.25 0.34 o -4 5 0 19.90 18.61 0.47 o -3 5 0 123.60 125.78 1.36 o -2 5 0 0.21 0.19 0.12 o -1 5 0 0.70 0.64 0.17 o 0 5 0 4.59 3.96 0.30 o 1 5 0 104.06 86.14 0.87 o 2 5 0 98.16 84.54 1.07 o 3 5 0 163.57 152.84 1.51 o 4 5 0 48.82 51.73 0.69 o 5 5 0 74.37 78.79 0.97 o 6 5 0 51.65 54.73 0.79 o 7 5 0 29.10 27.91 0.60 o 8 5 0 29.92 29.72 0.67 o 9 5 0 103.70 104.22 1.82 o -6 6 0 61.44 55.17 1.53 o -5 6 0 94.50 88.67 1.56 o -4 6 0 1.69 2.30 0.32 o -3 6 0 182.28 178.10 1.89 o -2 6 0 24.12 23.21 0.47 o -1 6 0 168.92 165.17 1.72 o 0 6 0 236.09 233.63 2.39 o 1 6 0 44.16 47.32 0.59 o 2 6 0 36.57 34.10 1.14 o 3 6 0 68.92 62.66 0.91 o 4 6 0 17.36 18.87 0.38 o 5 6 0 26.01 24.36 0.52 o 6 6 0 10.43 11.84 0.38 o 7 6 0 9.49 10.18 0.39 o 8 6 0 0.24 0.14 0.24 o 9 6 0 157.75 167.71 2.32 o -5 7 0 43.43 42.82 2.08 o -4 7 0 8.05 8.99 0.60 o -3 7 0 18.64 17.44 0.60 o -2 7 0 5.69 6.05 0.30 o -1 7 0 267.00 263.00 2.89 o 0 7 0 0.16 0.07 0.20 o 1 7 0 577.84 594.08 4.94 o 2 7 0 184.04 176.60 1.94 o 3 7 0 4.04 3.40 0.25 o 4 7 0 21.38 23.70 0.54 o 5 7 0 98.87 104.50 1.33 o 6 7 0 44.81 44.19 0.73 o 7 7 0 4.07 4.37 0.36 o 8 7 0 136.56 140.17 1.96 o 9 7 0 37.27 33.53 0.86 o -4 8 0 37.77 42.95 1.33 o -3 8 0 1.93 2.19 0.39 o -2 8 0 44.70 43.11 1.17 o -1 8 0 58.88 56.58 1.05 o 0 8 0 0.56 0.36 0.32 o 1 8 0 40.08 42.04 0.64 o 2 8 0 0.52 0.64 0.23 o 3 8 0 62.50 59.67 0.99 o 4 8 0 4.91 5.79 0.41 o 5 8 0 185.47 182.99 2.20 o 6 8 0 14.80 16.17 0.48 o 7 8 0 0.77 0.38 0.29 o 8 8 0 197.86 199.26 2.65 o 9 8 0 229.07 231.57 4.25 o -3 9 0 0.31 0.00 0.31 o -2 9 0 93.08 100.54 1.72 o -1 9 0 0.77 0.98 0.32 o 0 9 0 0.22 0.81 0.28 o 1 9 0 2.05 2.07 0.38 o 2 9 0 67.56 69.25 1.34 o 3 9 0 172.38 171.00 2.16 o 4 9 0 154.26 154.95 2.22 o 5 9 0 35.42 34.70 1.14 o 6 9 0 4.90 4.76 0.40 o 7 9 0 82.20 78.67 1.82 o 8 9 0 23.37 21.95 0.74 o -1 10 0 3.64 4.79 0.45 o 0 10 0 26.41 25.12 0.70 o 1 10 0 17.94 16.80 0.65 o 2 10 0 129.91 123.95 2.04 o 3 10 0 13.67 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0.34 o -5 -8 1 17.02 18.48 0.49 o -4 -8 1 32.17 33.15 0.70 o -3 -8 1 0.72 0.56 0.24 o -2 -8 1 377.58 366.10 4.05 o -1 -8 1 50.10 50.18 0.86 o 0 -8 1 49.77 45.44 0.80 o 1 -8 1 59.85 62.22 1.11 o 2 -8 1 143.65 143.38 2.13 o 3 -8 1 4.16 4.25 0.45 o 4 -8 1 30.50 32.75 1.95 o -9 -7 1 858.02 870.35 12.60 o -8 -7 1 6.38 5.80 0.43 o -7 -7 1 17.84 18.83 0.70 o -6 -7 1 123.36 123.39 1.79 o -5 -7 1 93.43 95.23 1.29 o -4 -7 1 27.33 27.78 0.51 o -3 -7 1 12.87 14.13 0.47 o -2 -7 1 141.02 155.56 1.75 o -1 -7 1 200.86 202.18 2.22 o 0 -7 1 0.27 0.21 0.22 o 1 -7 1 5.35 3.28 0.35 o 2 -7 1 1.44 2.02 0.26 o 3 -7 1 149.38 151.28 2.01 o 4 -7 1 22.20 22.70 0.76 o 5 -7 1 49.63 51.67 1.43 o -9 -6 1 112.97 111.35 1.57 o -8 -6 1 236.04 241.33 2.80 o -7 -6 1 1.87 1.88 0.39 o -6 -6 1 274.45 268.50 2.62 o -5 -6 1 0.36 0.50 0.18 o -4 -6 1 411.34 413.15 4.07 o -3 -6 1 353.46 356.35 3.24 o -2 -6 1 608.79 618.72 6.35 o -1 -6 1 180.31 192.46 2.05 o 0 -6 1 131.38 130.90 1.35 o 1 -6 1 5.22 5.52 0.28 o 2 -6 1 22.22 23.36 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1 31.31 31.31 0.93 o -6 1 1 13.76 15.06 0.56 o -5 1 1 11.54 13.38 0.37 o -4 1 1 137.95 161.44 1.59 o -3 1 1 633.95 696.87 6.64 o -2 1 1 70.35 47.69 0.56 o -1 1 1 8299.21 7416.13 64.07 o 0 1 1 306.21 297.27 3.06 o 1 1 1 21.93 27.60 0.60 o 2 1 1 0.21 1.01 0.14 o 3 1 1 233.62 272.86 2.35 o 4 1 1 50.37 66.00 0.65 o 5 1 1 1016.59 1074.88 9.44 o 6 1 1 23.62 18.13 0.56 o 7 1 1 6.41 5.38 0.40 o 8 1 1 102.98 103.28 2.62 o 9 1 1 65.71 58.77 1.50 o -8 2 1 53.22 50.81 2.68 o -7 2 1 70.41 73.67 1.70 o -6 2 1 58.72 52.35 0.86 o -5 2 1 40.75 46.92 0.83 o -4 2 1 136.51 136.83 1.98 o -3 2 1 60.47 73.44 0.81 o -2 2 1 395.86 391.99 3.43 o -1 2 1 797.47 779.55 7.55 o 0 2 1 147.40 147.97 2.10 o 1 2 1 24.42 18.98 0.31 o 2 2 1 5253.54 4909.51 67.50 o 3 2 1 5.18 0.53 0.11 o 4 2 1 2682.31 2805.71 31.27 o 5 2 1 161.71 159.23 1.73 o 6 2 1 131.88 118.73 1.44 o 7 2 1 35.92 35.17 1.16 o 8 2 1 175.29 162.26 2.77 o 9 2 1 15.78 14.92 0.80 o -8 3 1 0.66 0.54 0.51 o -7 3 1 88.48 80.96 1.34 o -6 3 1 11.36 8.42 0.39 o -5 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1 3.90 2.41 0.19 o -1 5 1 5.64 8.86 0.36 o 0 5 1 302.47 298.99 2.85 o 1 5 1 130.82 131.41 1.41 o 2 5 1 1071.92 1101.58 13.13 o 3 5 1 547.32 569.52 5.78 o 4 5 1 55.03 60.61 0.81 o 5 5 1 58.12 52.37 0.80 o 6 5 1 4.69 5.90 0.28 o 7 5 1 109.48 107.46 1.55 o 8 5 1 101.25 100.50 1.53 o 9 5 1 117.93 113.28 2.14 o 10 5 1 124.13 127.47 4.03 o -6 6 1 46.36 45.17 1.20 o -5 6 1 0.11 0.04 0.27 o -4 6 1 23.28 23.06 0.67 o -3 6 1 1.29 0.31 0.21 o -2 6 1 7.82 8.59 0.31 o -1 6 1 56.15 51.56 0.77 o 0 6 1 194.09 197.16 2.03 o 1 6 1 196.23 192.90 2.00 o 2 6 1 5678.99 5631.33 47.27 o 3 6 1 593.04 619.88 5.83 o 4 6 1 93.12 96.27 1.25 o 5 6 1 19.54 21.13 0.53 o 6 6 1 22.46 20.86 0.55 o 7 6 1 16.07 16.88 0.54 o 8 6 1 25.41 26.61 0.71 o 9 6 1 6.38 6.05 0.42 o -5 7 1 66.94 73.84 1.93 o -4 7 1 173.42 175.69 2.51 o -3 7 1 2.44 2.48 0.27 o -2 7 1 63.84 63.02 0.92 o -1 7 1 206.44 207.45 2.21 o 0 7 1 71.32 73.07 1.18 o 1 7 1 80.63 86.38 1.32 o 2 7 1 86.22 83.47 1.10 o 3 7 1 31.20 31.82 0.61 o 4 7 1 170.44 172.28 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22.66 23.39 0.70 o 6 4 9 10.58 10.44 0.78 o 7 4 9 12.93 14.34 0.74 o 8 4 9 4.64 4.23 0.57 o -3 5 9 11.03 8.59 0.83 o -2 5 9 148.44 144.74 2.54 o -1 5 9 34.46 31.32 0.89 o 0 5 9 181.87 173.67 2.25 o 1 5 9 0.13 0.31 0.27 o 2 5 9 4.90 5.82 0.40 o 3 5 9 140.55 141.77 1.75 o 4 5 9 20.96 19.75 0.91 o 5 5 9 23.44 25.79 1.23 o 6 5 9 14.18 15.36 0.71 o 7 5 9 120.70 122.17 2.22 o 8 5 9 21.00 21.44 0.93 o -2 6 9 1.03 0.43 0.43 o -1 6 9 20.22 19.43 0.75 o 0 6 9 0.66 0.95 0.32 o 1 6 9 17.48 17.03 0.96 o 2 6 9 2.67 3.39 0.40 o 3 6 9 113.84 113.11 1.63 o 4 6 9 30.48 34.57 0.81 o 5 6 9 23.61 20.78 0.76 o 6 6 9 6.65 5.04 0.49 o 7 6 9 0.04 0.02 0.39 o -1 7 9 77.47 82.80 1.56 o 0 7 9 10.62 10.71 0.70 o 1 7 9 23.85 29.36 0.95 o 2 7 9 47.29 51.08 1.22 o 3 7 9 68.62 67.04 1.23 o 4 7 9 19.80 19.09 0.73 o 5 7 9 111.16 114.93 1.74 o 6 7 9 0.41 0.42 0.38 o 7 7 9 3.57 4.00 0.53 o 0 8 9 1.16 0.80 0.42 o 1 8 9 119.37 123.73 2.27 o 2 8 9 8.32 7.56 0.58 o 3 8 9 6.15 5.49 0.49 o 4 8 9 1.83 1.12 0.46 o 5 8 9 41.46 43.41 1.08 o 6 8 9 48.92 53.91 1.43 o 2 9 9 10.93 8.92 0.70 o 3 9 9 18.25 21.50 0.97 o 4 9 9 5.49 6.58 0.58 o 5 9 9 2.91 2.53 0.45 o -2 -4 10 48.02 45.38 1.11 o -1 -4 10 2.01 2.37 0.67 o 0 -4 10 58.80 64.61 1.81 o 1 -4 10 0.00 0.00 0.42 o 2 -4 10 66.58 66.00 2.70 o -3 -3 10 18.73 20.61 0.77 o -2 -3 10 39.27 33.42 1.41 o -1 -3 10 9.27 7.68 0.57 o 0 -3 10 62.01 69.99 3.05 o 1 -3 10 4.01 4.59 0.74 o 2 -3 10 34.35 35.38 1.38 o 3 -3 10 4.22 4.26 0.71 o -4 -2 10 3.60 5.44 0.61 o -3 -2 10 0.12 0.00 0.32 o -2 -2 10 157.90 167.57 2.91 o -1 -2 10 145.28 150.04 2.68 o 0 -2 10 8.39 8.70 0.64 o 1 -2 10 1.33 1.15 0.50 o 2 -2 10 2.22 1.52 0.54 o 3 -2 10 19.00 19.40 1.16 o 4 -2 10 11.07 12.81 0.60 o -4 -1 10 14.89 11.84 0.59 o -3 -1 10 1.79 3.16 0.40 o -2 -1 10 1.18 0.46 0.32 o -1 -1 10 16.61 16.09 0.76 o 0 -1 10 40.01 41.19 1.18 o 1 -1 10 38.31 40.87 1.17 o 2 -1 10 5.76 3.32 0.49 o 3 -1 10 120.92 129.63 2.40 o 4 -1 10 88.23 79.02 1.45 o 5 -1 10 9.85 11.03 0.63 o -4 0 10 34.27 38.21 1.16 o -3 0 10 18.16 20.15 1.05 o -2 0 10 0.07 0.00 0.26 o -1 0 10 92.33 96.83 1.76 o 0 0 10 6.57 8.83 0.71 o 1 0 10 342.25 344.72 4.93 o 2 0 10 17.07 14.77 0.65 o 3 0 10 226.80 201.88 2.71 o 4 0 10 5.93 4.94 0.45 o 5 0 10 1.50 1.71 0.49 o 6 0 10 0.02 0.00 0.36 o -4 1 10 69.44 61.01 1.39 o -3 1 10 28.39 35.12 1.00 o -2 1 10 49.79 44.81 1.34 o -1 1 10 2.55 3.15 0.43 o 0 1 10 151.51 153.63 2.43 o 1 1 10 146.27 149.32 2.78 o 2 1 10 152.56 159.69 2.49 o 3 1 10 92.85 93.04 1.48 o 4 1 10 68.43 67.68 1.35 o 5 1 10 84.42 92.11 1.66 o 6 1 10 2.14 0.40 0.39 o -3 2 10 52.60 45.31 1.39 o -2 2 10 31.33 35.56 1.00 o -1 2 10 154.79 156.32 2.48 o 0 2 10 41.85 48.03 1.18 o 1 2 10 13.88 12.48 0.61 o 2 2 10 3.45 2.25 0.34 o 3 2 10 2.52 1.54 0.36 o 4 2 10 5.32 5.34 0.56 o 5 2 10 41.96 36.31 0.97 o 6 2 10 8.30 7.38 0.61 o -3 3 10 0.12 0.00 0.35 o -2 3 10 49.85 47.70 1.23 o -1 3 10 17.90 17.69 0.79 o 0 3 10 17.30 16.24 0.74 o 1 3 10 12.31 12.54 0.65 o 2 3 10 726.83 751.18 8.08 o 3 3 10 0.83 0.00 0.29 o 4 3 10 362.17 346.83 4.34 o 5 3 10 102.07 108.84 1.82 o 6 3 10 13.60 11.80 0.71 o 7 3 10 4.22 4.41 0.58 o -2 4 10 18.30 14.89 0.77 o -1 4 10 81.71 83.75 1.67 o 0 4 10 0.94 0.46 0.32 o 1 4 10 904.61 938.71 9.96 o 2 4 10 470.29 486.27 5.77 o 3 4 10 297.41 292.25 3.74 o 4 4 10 8.93 7.33 0.53 o 5 4 10 4.05 3.56 0.50 o 6 4 10 31.64 30.51 1.01 o 7 4 10 1.90 1.23 0.54 o -2 5 10 3.80 1.53 0.59 o -1 5 10 2.32 2.76 0.49 o 0 5 10 20.92 21.76 0.68 o 1 5 10 0.22 0.55 0.32 o 2 5 10 121.12 126.17 1.96 o 3 5 10 30.88 33.59 0.93 o 4 5 10 152.44 154.33 2.61 o 5 5 10 12.91 12.88 0.66 o 6 5 10 400.55 390.44 7.52 o 7 5 10 0.01 0.65 1.03 o -1 6 10 11.01 9.92 0.75 o 0 6 10 7.29 9.73 0.71 o 1 6 10 11.57 10.76 0.70 o 2 6 10 181.21 191.23 2.68 o 3 6 10 18.83 20.39 0.87 o 4 6 10 33.19 36.19 1.10 o 5 6 10 0.49 0.22 0.39 o 6 6 10 0.26 0.00 0.49 o 0 7 10 47.88 50.99 1.27 o 1 7 10 107.07 109.10 3.16 o 2 7 10 882.74 893.78 11.22 o 3 7 10 12.19 13.67 0.69 o 4 7 10 11.57 11.49 0.88 o 5 7 10 31.25 28.76 1.22 o 6 7 10 4.01 5.32 0.59 o 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