#------------------------------------------------------------------------------ #$Date: 2016-07-08 04:11:40 +0300 (Fri, 08 Jul 2016) $ #$Revision: 184295 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/36/1543622.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_1543622 _cell_angle_alpha 68.845 _cell_angle_beta 78.971 _cell_angle_gamma 84.919 _cell_length_a 6.1957 _cell_length_b 10.6460 _cell_length_c 12.2909 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.8102 _cod_data_source_file hb4063Isup2.hkl _cod_data_source_block I _shelx_title ' JTM603_0m_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.57 _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 1 0 0 1341.20 1394.75 26.73 o 2 0 0 13.47 13.89 0.62 o 3 0 0 717.35 677.08 21.03 o 4 0 0 582.91 545.54 10.10 o 5 0 0 1.66 3.21 1.05 o 6 0 0 29.07 31.17 1.19 o 7 0 0 65.63 64.79 1.82 o -7 1 0 77.53 67.31 1.64 o -6 1 0 8.60 7.54 1.17 o -5 1 0 218.10 213.45 3.97 o -4 1 0 34.19 36.98 1.60 o -3 1 0 473.46 485.19 11.35 o -2 1 0 57.30 58.42 2.48 o -1 1 0 26.57 27.50 0.94 o 0 1 0 1984.06 1988.85 42.41 o 1 1 0 0.66 0.67 0.11 o 2 1 0 9.22 10.61 0.54 o 3 1 0 96.83 89.02 2.40 o 4 1 0 0.31 1.76 0.93 o 5 1 0 365.49 373.84 7.27 o 6 1 0 161.05 171.78 3.23 o 7 1 0 21.47 19.43 1.23 o -7 2 0 24.49 20.11 0.83 o -6 2 0 57.18 58.35 1.52 o -5 2 0 26.73 29.29 1.16 o -4 2 0 363.17 344.87 5.82 o -3 2 0 3643.23 3654.93 63.29 o -2 2 0 9.85 6.21 0.54 o -1 2 0 143.57 146.83 5.39 o 0 2 0 477.15 469.10 10.01 o 1 2 0 5292.27 5205.49 78.54 o 2 2 0 133.34 117.30 4.06 o 3 2 0 199.78 200.60 4.81 o 4 2 0 0.77 2.70 3.01 o 5 2 0 58.03 53.14 2.73 o 6 2 0 319.01 349.87 5.84 o 7 2 0 27.18 26.98 1.22 o -7 3 0 15.64 12.41 0.71 o -6 3 0 43.09 48.24 1.50 o -5 3 0 4.51 4.88 0.68 o -4 3 0 113.94 123.79 2.60 o -3 3 0 40.55 55.51 1.53 o -2 3 0 1180.33 1212.82 28.24 o -1 3 0 886.62 847.44 18.16 o 0 3 0 41.92 35.33 1.11 o 1 3 0 1025.02 923.01 19.82 o 2 3 0 250.50 245.18 5.67 o 3 3 0 541.52 503.25 11.38 o 4 3 0 10.49 7.35 0.96 o 5 3 0 6.26 6.24 1.05 o 6 3 0 88.88 90.55 2.34 o 7 3 0 55.37 53.12 2.08 o -7 4 0 79.06 83.85 2.09 o -6 4 0 103.78 94.08 2.01 o -5 4 0 8.43 7.95 0.81 o -4 4 0 0.80 0.48 0.69 o -3 4 0 34.38 26.19 1.05 o -2 4 0 1671.37 1678.01 29.30 o -1 4 0 1182.79 1087.68 23.62 o 0 4 0 1046.58 1064.61 34.02 o 1 4 0 735.06 618.24 20.96 o 2 4 0 1907.61 1901.40 40.73 o 3 4 0 130.69 114.55 3.40 o 4 4 0 19.28 16.45 1.37 o 5 4 0 18.47 18.63 1.48 o 6 4 0 46.85 44.65 1.97 o 7 4 0 57.89 59.50 1.70 o -6 5 0 175.56 170.14 2.69 o -5 5 0 184.92 159.90 2.69 o -4 5 0 67.69 71.51 1.64 o -3 5 0 310.15 312.67 7.26 o -2 5 0 0.54 0.98 0.77 o -1 5 0 780.54 803.24 14.32 o 0 5 0 1103.81 1016.27 17.97 o 1 5 0 946.21 923.80 16.46 o 2 5 0 1973.43 1939.95 83.71 o 3 5 0 230.13 217.63 4.02 o 4 5 0 26.46 22.13 1.61 o 5 5 0 115.36 121.56 2.54 o 6 5 0 14.25 14.50 1.05 o -6 6 0 61.48 63.21 1.65 o -5 6 0 50.93 51.71 1.48 o -4 6 0 0.49 0.40 0.50 o -3 6 0 4.02 2.84 0.63 o -2 6 0 374.97 386.45 6.39 o -1 6 0 1056.14 1058.37 23.32 o 0 6 0 24.85 34.18 1.35 o 1 6 0 0.49 0.85 0.62 o 2 6 0 7.85 6.72 0.99 o 3 6 0 41.39 42.61 1.77 o 4 6 0 26.23 26.48 1.47 o 5 6 0 82.33 88.83 2.08 o 6 6 0 1.62 2.76 0.70 o -6 7 0 66.33 59.77 1.62 o -5 7 0 0.16 0.13 0.39 o -4 7 0 47.86 53.92 1.28 o -3 7 0 664.50 684.78 9.66 o -2 7 0 25.65 28.32 1.11 o -1 7 0 167.34 176.87 3.00 o 0 7 0 762.14 764.33 12.03 o 1 7 0 298.27 309.08 5.58 o 2 7 0 89.96 87.98 2.65 o 3 7 0 115.23 121.26 4.16 o 4 7 0 46.72 46.49 1.72 o 5 7 0 5.46 6.56 0.96 o 6 7 0 2.66 1.09 0.46 o -5 8 0 3.84 3.37 0.50 o -4 8 0 22.19 18.38 0.79 o -3 8 0 3.73 2.98 0.54 o -2 8 0 21.70 22.03 1.04 o -1 8 0 355.45 375.92 7.22 o 0 8 0 468.78 465.44 8.75 o 2 8 0 61.95 62.14 2.46 o 3 8 0 7.57 8.88 1.21 o 4 8 0 0.82 1.29 0.73 o 5 8 0 49.10 45.01 1.34 o -4 9 0 49.22 44.88 1.17 o -3 9 0 0.89 2.00 0.47 o -2 9 0 122.07 117.98 2.40 o -1 9 0 21.61 24.76 1.14 o 0 9 0 141.93 134.59 2.70 o 1 9 0 66.40 67.95 2.10 o 2 9 0 6.90 5.72 0.88 o 3 9 0 0.37 1.01 0.73 o 4 9 0 8.83 11.36 0.93 o 5 9 0 0.01 -0.22 0.46 o -4 10 0 10.99 10.16 0.64 o -3 10 0 28.10 31.56 0.97 o -2 10 0 1.85 3.28 0.57 o -1 10 0 6.13 6.79 0.79 o 0 10 0 46.72 55.12 1.64 o 1 10 0 2.90 2.33 0.68 o 2 10 0 1.43 1.51 0.83 o 3 10 0 64.06 64.23 2.08 o 4 10 0 1.93 1.09 0.46 o -3 11 0 24.26 21.50 1.09 o -2 11 0 32.46 32.51 1.24 o -1 11 0 6.13 6.69 0.84 o 0 11 0 22.17 20.91 1.25 o 1 11 0 0.51 0.62 0.52 o 2 11 0 11.48 11.58 1.31 o 3 11 0 6.36 4.15 0.87 o -1 12 0 1.26 1.31 0.66 o 0 12 0 96.64 84.50 3.06 o 1 12 0 41.22 39.88 1.46 o -2 -11 1 49.53 49.87 2.19 o -1 -11 1 0.23 -0.08 0.76 o 0 -11 1 27.23 29.50 1.05 o 1 -11 1 60.38 59.24 2.30 o 2 -11 1 60.62 53.28 1.55 o -4 -10 1 5.27 5.29 0.76 o -3 -10 1 43.37 43.71 1.62 o -2 -10 1 151.67 145.63 5.26 o -1 -10 1 0.47 0.02 0.68 o 0 -10 1 124.63 120.24 7.26 o 1 -10 1 98.76 97.69 2.04 o 2 -10 1 0.05 0.00 0.44 o 3 -10 1 133.20 133.74 3.11 o 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251.53 7.54 o 0 -6 1 42.29 41.26 1.51 o 1 -6 1 153.61 142.00 2.75 o 2 -6 1 197.33 195.96 3.26 o 3 -6 1 28.97 34.78 1.48 o 4 -6 1 12.75 6.39 0.81 o 5 -6 1 19.03 16.74 0.83 o 6 -6 1 11.99 12.94 0.84 o -6 -5 1 0.48 0.34 0.47 o -5 -5 1 0.46 1.19 0.64 o -4 -5 1 108.57 110.37 2.86 o -3 -5 1 618.17 583.20 9.47 o -2 -5 1 153.28 168.43 3.74 o -1 -5 1 0.13 -0.32 0.49 o 0 -5 1 538.54 534.09 9.76 o 1 -5 1 727.53 729.86 13.15 o 2 -5 1 210.45 241.42 6.25 o 3 -5 1 86.85 87.41 1.98 o 4 -5 1 109.80 118.78 2.44 o 5 -5 1 8.81 5.71 0.72 o 6 -5 1 15.30 16.52 2.50 o -6 -4 1 100.43 101.62 2.39 o -5 -4 1 91.88 87.90 2.26 o -4 -4 1 0.01 -0.59 1.12 o -3 -4 1 24.31 29.00 2.90 o -2 -4 1 23.01 19.78 1.07 o -1 -4 1 74.56 70.04 2.42 o 0 -4 1 0.52 0.31 0.30 o 1 -4 1 1086.57 1038.19 18.33 o 2 -4 1 1.43 1.82 1.31 o 3 -4 1 50.22 48.18 1.46 o 4 -4 1 292.43 292.53 4.07 o 5 -4 1 32.49 24.05 1.03 o 6 -4 1 0.10 0.16 0.46 o 7 -4 1 115.43 107.03 2.63 o -7 -3 1 84.89 80.24 2.17 o -6 -3 1 237.34 234.97 4.08 o -5 -3 1 25.68 26.10 1.46 o -4 -3 1 82.64 89.99 2.08 o -3 -3 1 259.24 250.13 8.78 o -2 -3 1 543.68 529.78 17.88 o -1 -3 1 63.88 58.63 1.62 o 0 -3 1 626.39 577.23 18.57 o 1 -3 1 4.75 4.28 0.76 o 2 -3 1 4225.47 4385.12 127.93 o 3 -3 1 335.09 336.08 6.30 o 4 -3 1 71.84 68.70 2.52 o 5 -3 1 65.54 67.94 1.47 o 6 -3 1 38.08 40.48 1.34 o 7 -3 1 33.03 30.76 0.96 o -7 -2 1 3.90 5.09 0.68 o -6 -2 1 87.44 93.91 2.15 o -5 -2 1 9.20 11.43 1.17 o -4 -2 1 170.46 170.73 3.01 o -3 -2 1 19.30 17.35 1.22 o -2 -2 1 2.61 2.58 0.52 o -1 -2 1 1414.35 1253.20 26.76 o 0 -2 1 2152.83 2134.61 70.27 o 1 -2 1 714.48 712.98 18.20 o 2 -2 1 861.28 853.59 38.30 o 3 -2 1 640.50 664.68 16.88 o 4 -2 1 190.69 171.74 2.96 o 5 -2 1 2.60 2.65 0.79 o 6 -2 1 33.61 27.96 1.04 o 7 -2 1 130.70 132.29 2.70 o -7 -1 1 5.71 6.58 0.71 o -6 -1 1 316.86 342.55 5.73 o -5 -1 1 0.75 1.54 0.77 o -4 -1 1 18.26 17.87 1.30 o -3 -1 1 328.38 328.48 9.19 o -2 -1 1 1955.54 1785.46 134.52 o -1 -1 1 10805.75 11274.64 169.20 o 0 -1 1 83.58 75.80 2.20 o 1 -1 1 98.97 99.37 2.53 o 2 -1 1 1064.23 1022.94 33.77 o 3 -1 1 199.20 209.15 4.41 o 4 -1 1 35.33 37.56 1.46 o 5 -1 1 8.55 8.50 1.13 o 6 -1 1 102.25 102.42 2.18 o 7 -1 1 88.94 86.98 1.69 o -7 0 1 12.78 13.08 0.83 o -6 0 1 111.78 120.16 2.58 o -5 0 1 55.32 55.15 1.89 o -4 0 1 2.66 2.74 0.77 o -3 0 1 258.80 223.23 5.50 o -1 0 1 397.72 356.83 6.96 o 0 0 1 33.36 31.70 0.78 o 1 0 1 44.65 47.10 1.24 o 2 0 1 673.12 654.89 14.00 o 3 0 1 2188.69 2175.37 66.58 o 4 0 1 91.99 79.77 2.77 o 5 0 1 229.48 229.07 4.77 o 6 0 1 116.40 125.42 2.54 o 7 0 1 12.86 14.39 0.83 o -7 1 1 0.37 0.91 0.55 o -6 1 1 14.49 12.85 0.97 o -5 1 1 1646.09 1748.94 23.90 o -4 1 1 24.87 23.57 1.75 o -3 1 1 20.07 28.29 1.15 o -2 1 1 162.88 163.36 6.03 o -1 1 1 438.05 406.52 7.10 o 0 1 1 88.82 86.83 1.37 o 1 1 1 457.78 463.45 13.40 o 2 1 1 220.75 243.06 4.36 o 3 1 1 133.19 137.79 5.04 o 4 1 1 1535.75 1468.37 31.77 o 5 1 1 2.43 3.13 0.79 o 6 1 1 2.98 2.94 0.71 o 7 1 1 0.91 0.00 0.45 o -7 2 1 1.53 1.53 0.46 o -6 2 1 183.15 181.20 3.28 o -5 2 1 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1 1.40 1.21 0.68 o 4 4 1 202.69 203.27 3.83 o 5 4 1 1.93 0.58 0.83 o 6 4 1 7.86 13.32 1.12 o 7 4 1 99.98 92.50 2.48 o -6 5 1 44.65 40.02 1.02 o -5 5 1 0.97 0.99 0.48 o -4 5 1 0.11 -0.04 0.61 o -3 5 1 194.56 177.05 3.01 o -2 5 1 831.72 837.83 18.63 o -1 5 1 0.23 1.53 0.36 o 0 5 1 679.58 683.35 17.76 o 1 5 1 34.36 40.18 1.86 o 2 5 1 1116.44 1127.56 24.55 o 3 5 1 380.71 367.49 7.10 o 4 5 1 38.13 35.25 2.28 o 5 5 1 8.11 6.68 0.87 o 6 5 1 19.19 16.69 0.99 o 7 5 1 192.09 179.47 5.16 o -6 6 1 21.77 17.91 0.72 o -5 6 1 246.78 244.32 3.76 o -4 6 1 3.65 4.45 0.58 o -3 6 1 82.48 83.52 2.38 o -2 6 1 213.98 203.60 4.33 o -1 6 1 671.42 730.93 47.48 o 1 6 1 1.07 2.21 0.76 o 2 6 1 0.73 0.07 0.71 o 3 6 1 1.45 3.74 0.87 o 4 6 1 182.42 186.10 4.13 o 5 6 1 5.16 5.04 0.95 o 6 6 1 8.28 9.03 0.81 o -6 7 1 82.27 84.27 3.06 o -5 7 1 42.26 38.18 1.09 o -4 7 1 178.29 166.79 2.79 o -3 7 1 72.34 76.58 1.66 o -2 7 1 1.66 5.01 2.06 o -1 7 1 418.30 403.49 5.95 o 0 7 1 945.97 963.86 17.39 o 1 7 1 4.77 7.56 1.01 o 2 7 1 107.61 94.70 2.69 o 3 7 1 1566.10 1623.99 24.90 o 4 7 1 56.77 59.95 1.98 o 5 7 1 0.40 0.87 0.57 o 6 7 1 5.56 6.19 0.89 o -5 8 1 149.02 146.32 3.26 o -4 8 1 29.49 26.51 1.13 o -3 8 1 13.61 12.82 0.88 o -2 8 1 265.12 262.19 4.54 o -1 8 1 73.17 70.96 1.76 o 0 8 1 208.02 210.59 5.54 o 1 8 1 49.99 45.60 2.01 o 2 8 1 168.49 187.32 4.88 o 3 8 1 497.81 503.67 9.48 o 4 8 1 1.53 1.75 0.74 o 5 8 1 33.56 37.09 1.26 o 6 8 1 2.11 3.12 0.62 o -5 9 1 52.12 55.36 1.55 o -4 9 1 3.52 4.07 0.73 o -3 9 1 74.53 77.89 2.46 o -2 9 1 100.82 104.68 2.23 o -1 9 1 0.09 0.25 0.63 o 0 9 1 399.78 389.93 6.42 o 1 9 1 57.45 61.02 2.32 o 2 9 1 17.47 16.27 1.29 o 3 9 1 9.25 8.78 1.12 o 4 9 1 288.01 282.89 6.75 o 5 9 1 1.15 1.67 0.55 o -4 10 1 3.01 4.45 0.54 o -3 10 1 36.07 37.85 1.08 o -2 10 1 41.60 44.78 1.56 o -1 10 1 43.35 43.44 1.53 o 0 10 1 36.06 43.54 1.60 o 1 10 1 204.97 215.98 4.47 o 2 10 1 37.15 38.36 1.57 o 3 10 1 3.07 2.33 0.68 o 4 10 1 1.96 1.25 0.52 o -3 11 1 7.43 4.29 0.68 o -2 11 1 28.14 27.12 1.09 o -1 11 1 0.23 0.19 0.52 o 0 11 1 55.92 58.52 1.68 o 1 11 1 322.41 311.06 7.35 o 2 11 1 7.36 7.42 0.92 o 3 11 1 1.86 1.25 0.52 o -1 12 1 4.01 4.81 0.87 o 0 12 1 5.59 5.46 1.09 o 1 12 1 38.27 40.16 1.39 o 2 12 1 10.23 13.33 1.09 o -2 -11 2 5.94 7.43 0.87 o -1 -11 2 20.83 20.77 1.31 o 0 -11 2 6.50 5.85 0.73 o 1 -11 2 20.34 19.28 0.93 o 2 -11 2 116.04 113.95 2.79 o -3 -10 2 29.20 28.42 1.53 o -2 -10 2 0.23 0.00 0.66 o -1 -10 2 94.82 91.80 2.63 o 0 -10 2 0.61 1.35 0.94 o 1 -10 2 259.07 248.73 4.21 o 2 -10 2 22.49 23.67 1.17 o 3 -10 2 31.62 30.27 1.02 o -4 -9 2 12.29 11.79 0.82 o -3 -9 2 30.75 29.41 1.19 o -2 -9 2 13.64 13.67 1.21 o -1 -9 2 10.36 13.93 1.51 o 0 -9 2 22.56 21.18 1.28 o 1 -9 2 25.74 29.34 1.30 o 2 -9 2 72.74 77.48 2.03 o 3 -9 2 23.89 24.39 1.04 o 4 -9 2 94.85 102.06 1.95 o -5 -8 2 250.33 223.02 9.99 o -4 -8 2 32.34 29.01 1.17 o -3 -8 2 152.60 156.78 5.69 o -2 -8 2 105.61 113.43 3.39 o -1 -8 2 170.48 179.48 3.98 o 0 -8 2 10.06 10.69 1.17 o 1 -8 2 66.65 67.86 2.00 o 2 -8 2 695.25 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