#------------------------------------------------------------------------------ #$Date: 2016-05-21 04:39:20 +0300 (Sat, 21 May 2016) $ #$Revision: 183062 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/33/1543346.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_1543346 _cell_angle_alpha 90.000 _cell_angle_beta 100.104 _cell_angle_gamma 90.000 _cell_length_a 14.5487 _cell_length_b 10.1675 _cell_length_c 10.4269 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file bt4012Isup2.hkl _cod_data_source_block I _shelx_title ' chb01071 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 140.77 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 9365.42 7524.71 84.51 o 3 0 0 759.34 842.06 4.62 o 4 0 0 318.54 352.80 2.08 o 5 0 0 42.48 54.35 0.45 o 6 0 0 1659.52 1668.64 9.40 o 7 0 0 9.18 11.92 0.22 o 8 0 0 497.63 619.19 3.76 o 9 0 0 33.00 30.36 0.38 o 10 0 0 149.21 130.91 0.99 o 11 0 0 0.76 2.63 0.19 o 12 0 0 0.40 -0.17 0.30 o 13 0 0 361.64 350.62 2.58 o 14 0 0 1.74 3.27 0.34 o 15 0 0 76.52 74.13 0.91 o 16 0 0 249.93 248.09 2.16 o 17 0 0 50.89 62.24 0.99 o 18 0 0 791.22 832.66 6.03 o 1 1 0 3736.39 3422.61 29.13 o 2 1 0 374.28 393.01 1.60 o 3 1 0 2080.67 1986.20 10.93 o 4 1 0 82.64 85.62 0.43 o 5 1 0 1807.59 1866.11 7.81 o 6 1 0 331.43 353.59 1.60 o 7 1 0 31.11 30.06 0.25 o 8 1 0 26.56 23.91 0.23 o 9 1 0 0.16 -0.07 0.11 o 10 1 0 7.56 6.62 0.16 o 11 1 0 86.39 84.35 0.55 o 12 1 0 52.89 48.08 0.44 o 13 1 0 75.47 68.73 0.58 o 14 1 0 327.87 308.89 1.67 o 15 1 0 0.60 3.26 0.29 o 16 1 0 312.82 308.50 1.76 o 17 1 0 755.17 791.55 4.04 o 18 1 0 15.63 28.23 0.64 o 0 2 0 226.36 264.91 1.50 o 1 2 0 1299.67 1331.44 6.13 o 2 2 0 412.53 389.16 1.65 o 3 2 0 1994.54 1886.20 11.69 o 4 2 0 127.73 108.75 0.51 o 5 2 0 2342.69 2495.53 9.88 o 6 2 0 10.36 12.36 0.17 o 7 2 0 0.71 0.65 0.08 o 8 2 0 0.08 0.19 0.09 o 9 2 0 277.11 263.00 1.21 o 10 2 0 87.13 82.22 0.52 o 11 2 0 13.59 10.42 0.22 o 12 2 0 7.83 3.30 0.19 o 13 2 0 421.13 415.72 2.11 o 14 2 0 188.97 189.48 1.14 o 15 2 0 170.19 164.37 1.08 o 16 2 0 39.99 42.03 0.56 o 17 2 0 12.97 17.42 0.43 o 18 2 0 11.27 11.51 0.40 o 1 3 0 35.40 27.26 0.21 o 2 3 0 98.78 97.43 0.47 o 3 3 0 64.52 58.95 0.33 o 4 3 0 161.94 208.86 1.03 o 5 3 0 1416.21 1449.66 5.99 o 6 3 0 14.80 9.92 0.21 o 7 3 0 211.99 277.93 1.30 o 8 3 0 671.35 791.40 3.30 o 9 3 0 253.32 292.07 1.36 o 10 3 0 0.01 0.50 0.12 o 11 3 0 16.18 17.09 0.29 o 12 3 0 342.77 352.19 1.74 o 13 3 0 37.50 34.22 0.42 o 14 3 0 51.08 51.12 0.54 o 15 3 0 0.61 0.22 0.24 o 16 3 0 21.88 22.22 0.43 o 17 3 0 1.42 1.23 0.29 o 18 3 0 47.02 51.92 0.67 o 0 4 0 32.25 23.19 0.32 o 1 4 0 11.72 21.06 0.17 o 2 4 0 24.29 16.50 0.16 o 3 4 0 382.94 428.10 1.81 o 4 4 0 202.84 230.03 1.03 o 5 4 0 3.87 5.69 0.12 o 6 4 0 5.80 12.44 0.19 o 7 4 0 94.76 103.36 0.56 o 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0 34.30 29.41 0.38 o 12 6 0 281.10 253.24 1.45 o 13 6 0 148.60 134.60 0.94 o 14 6 0 21.86 18.29 0.39 o 15 6 0 60.26 57.89 0.64 o 16 6 0 5.46 5.50 0.33 o 1 7 0 198.10 217.27 1.06 o 2 7 0 570.88 682.38 3.00 o 3 7 0 322.85 369.42 1.72 o 4 7 0 803.90 798.96 3.42 o 5 7 0 512.43 511.02 2.23 o 6 7 0 305.75 305.00 1.42 o 7 7 0 23.49 24.32 0.30 o 8 7 0 3.93 3.38 0.18 o 9 7 0 23.73 26.18 0.36 o 10 7 0 28.29 19.16 0.36 o 11 7 0 8.85 10.43 0.30 o 12 7 0 162.47 161.21 1.06 o 13 7 0 34.18 33.78 0.50 o 14 7 0 30.38 29.04 0.49 o 15 7 0 49.53 47.49 0.63 o 16 7 0 0.53 0.33 0.32 o 0 8 0 21.45 21.11 0.42 o 1 8 0 5.44 7.69 0.23 o 2 8 0 1027.26 1025.48 4.52 o 3 8 0 375.98 390.66 1.82 o 4 8 0 7.98 8.29 0.24 o 5 8 0 64.32 61.99 0.49 o 6 8 0 0.00 0.01 0.16 o 7 8 0 36.71 39.71 0.42 o 8 8 0 8.00 8.37 0.25 o 9 8 0 14.95 12.31 0.29 o 10 8 0 18.18 17.47 0.37 o 11 8 0 12.17 11.88 0.34 o 12 8 0 137.55 131.22 0.98 o 13 8 0 35.35 33.39 0.56 o 14 8 0 2.11 1.07 0.31 o 15 8 0 7.45 8.17 0.43 o 1 9 0 1505.56 1478.72 6.58 o 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8 1 1 438.18 499.09 2.26 o 9 1 1 131.54 140.36 0.77 o 10 1 1 201.58 186.45 0.98 o 11 1 1 243.57 211.47 1.16 o 12 1 1 803.78 742.10 3.61 o 13 1 1 168.84 170.81 1.04 o 14 1 1 86.45 82.56 0.69 o 15 1 1 149.34 161.18 1.07 o 16 1 1 38.99 38.37 0.55 o 17 1 1 4.25 4.54 0.34 o 18 1 1 0.93 0.32 0.30 o -18 2 1 1.92 1.20 0.32 o -17 2 1 0.65 0.91 0.31 o -16 2 1 0.80 0.66 0.26 o -15 2 1 35.62 37.66 0.50 o -14 2 1 2.15 1.16 0.21 o -13 2 1 3.10 4.06 0.24 o -12 2 1 11.32 9.56 0.22 o -11 2 1 228.61 254.86 1.27 o -10 2 1 73.86 69.17 0.47 o -9 2 1 522.49 493.62 2.21 o -8 2 1 790.47 877.07 3.70 o -7 2 1 304.72 363.21 1.61 o -6 2 1 2236.18 2390.91 9.63 o -5 2 1 1336.28 1429.43 5.70 o -4 2 1 2822.30 2824.41 17.61 o -3 2 1 2028.68 1998.05 8.75 o -2 2 1 7825.94 6962.95 42.34 o -1 2 1 2752.94 2445.10 12.67 o 0 2 1 15601.88 12628.86 197.71 o 1 2 1 3721.88 3509.89 21.88 o 2 2 1 3462.96 3296.26 20.65 o 3 2 1 677.29 679.95 3.02 o 4 2 1 1540.82 1586.86 6.66 o 5 2 1 528.52 534.65 2.28 o 6 2 1 116.81 100.42 0.53 o 7 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85.89 0.51 o 8 4 1 39.49 38.80 0.32 o 9 4 1 90.65 111.91 0.66 o 10 4 1 70.75 62.47 0.50 o 11 4 1 105.73 93.60 0.66 o 12 4 1 60.23 66.18 0.56 o 13 4 1 45.10 34.15 0.44 o 14 4 1 0.50 0.48 0.22 o 15 4 1 4.14 6.04 0.30 o 16 4 1 15.30 15.40 0.41 o 17 4 1 24.76 24.69 0.52 o -17 5 1 13.19 15.70 0.44 o -16 5 1 5.44 4.03 0.31 o -15 5 1 11.02 8.10 0.29 o -14 5 1 1.02 1.14 0.22 o -13 5 1 0.62 0.44 0.20 o -12 5 1 62.66 71.79 0.58 o -11 5 1 26.68 21.70 0.32 o -10 5 1 26.00 22.68 0.30 o -9 5 1 4.22 3.52 0.17 o -8 5 1 1.10 0.81 0.12 o -7 5 1 95.34 114.21 0.62 o -6 5 1 2.67 2.45 0.13 o -5 5 1 4.56 9.24 0.16 o -4 5 1 277.80 248.89 1.17 o -3 5 1 934.15 1042.61 4.43 o -2 5 1 88.01 99.23 0.53 o -1 5 1 508.36 594.22 2.41 o 0 5 1 687.71 808.58 3.34 o 1 5 1 5.68 4.65 0.13 o 2 5 1 310.63 366.16 1.64 o 3 5 1 1.26 2.03 0.12 o 4 5 1 48.53 45.03 0.30 o 5 5 1 13.45 9.81 0.17 o 6 5 1 21.55 18.05 0.24 o 7 5 1 7.80 9.64 0.22 o 8 5 1 26.06 32.44 0.30 o 9 5 1 0.84 0.84 0.14 o 10 5 1 354.09 327.96 1.62 o 11 5 1 1.81 1.49 0.19 o 12 5 1 3.34 4.06 0.23 o 13 5 1 0.01 -0.22 0.22 o 14 5 1 8.64 7.58 0.32 o 15 5 1 5.29 3.34 0.30 o 16 5 1 0.62 -0.04 0.28 o 17 5 1 14.19 14.07 0.43 o -17 6 1 0.71 0.29 0.34 o -16 6 1 2.84 3.65 0.32 o -15 6 1 0.01 0.08 0.26 o -14 6 1 8.30 7.26 0.30 o -13 6 1 92.23 87.49 0.68 o -12 6 1 17.39 10.81 0.27 o -11 6 1 25.22 21.39 0.33 o -10 6 1 11.01 7.83 0.21 o -9 6 1 20.18 24.10 0.30 o -8 6 1 38.53 42.70 0.37 o -7 6 1 98.74 110.19 0.63 o -6 6 1 75.43 74.94 0.47 o -5 6 1 139.62 171.34 0.86 o -4 6 1 167.61 155.70 0.80 o -3 6 1 247.29 254.95 1.19 o -2 6 1 197.37 178.53 0.88 o -1 6 1 0.19 2.51 0.14 o 0 6 1 886.92 926.08 3.90 o 1 6 1 133.14 142.44 0.77 o 2 6 1 146.51 154.38 0.78 o 3 6 1 292.94 285.42 1.36 o 4 6 1 168.81 197.34 0.96 o 5 6 1 119.11 112.56 0.64 o 6 6 1 100.59 101.77 0.59 o 7 6 1 52.11 49.78 0.38 o 8 6 1 59.86 53.74 0.43 o 9 6 1 96.71 76.47 0.57 o 10 6 1 0.13 1.54 0.19 o 11 6 1 157.86 164.87 1.04 o 12 6 1 1.79 2.33 0.25 o 13 6 1 121.15 111.85 0.85 o 14 6 1 22.57 19.81 0.42 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