#------------------------------------------------------------------------------ #$Date: 2016-06-11 05:09:12 +0300 (Sat, 11 Jun 2016) $ #$Revision: 183347 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/17/2241708.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_2241708 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.1047 _cell_length_b 10.0086 _cell_length_c 10.5871 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.8401 _cod_data_source_file pk2580Isup2.hkl _cod_data_source_block I _shelx_title ' CC1819C_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 73.00 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 0 674.67 555.11 18.05 o 4 0 0 1.55 5.54 0.82 o 6 0 0 178.67 160.95 4.76 o 8 0 0 1.90 1.49 0.25 o 10 0 0 62.01 70.41 1.18 o 1 1 0 8.91 9.70 0.42 o 2 1 0 4059.61 3365.72 431.35 o 3 1 0 812.80 680.99 15.86 o 4 1 0 21.36 15.18 0.75 o 5 1 0 384.55 410.88 13.59 o 6 1 0 881.36 872.53 20.85 o 7 1 0 598.89 585.36 9.69 o 8 1 0 92.41 95.39 1.17 o 9 1 0 216.41 236.31 2.58 o 10 1 0 17.88 16.62 0.30 o 1 2 0 2530.83 2341.23 76.01 o 2 2 0 584.32 549.10 12.76 o 3 2 0 829.39 836.33 13.61 o 4 2 0 1100.20 1178.31 19.30 o 5 2 0 656.96 708.73 15.34 o 6 2 0 158.96 155.66 4.61 o 7 2 0 0.09 0.98 0.43 o 8 2 0 1056.54 1071.97 12.15 o 9 2 0 36.51 36.85 0.62 o 10 2 0 114.24 122.26 1.50 o 1 3 0 14.85 11.71 0.56 o 2 3 0 436.90 481.41 9.03 o 3 3 0 132.93 148.25 4.04 o 4 3 0 25.65 33.77 0.87 o 5 3 0 270.96 298.15 6.08 o 6 3 0 22.42 18.27 1.16 o 7 3 0 150.87 156.87 2.51 o 8 3 0 17.52 15.96 0.35 o 9 3 0 42.16 52.65 0.75 o 10 3 0 0.55 0.18 0.08 o 0 4 0 101.22 95.00 3.51 o 1 4 0 5.94 4.96 0.28 o 2 4 0 252.05 256.16 5.06 o 3 4 0 176.44 178.78 2.84 o 4 4 0 51.97 54.43 1.27 o 5 4 0 135.99 147.28 3.33 o 6 4 0 128.72 128.82 2.37 o 7 4 0 271.63 288.61 3.12 o 8 4 0 749.68 729.63 7.89 o 9 4 0 7.27 5.83 0.20 o 10 4 0 16.65 16.96 0.31 o 1 5 0 3.91 6.42 0.52 o 2 5 0 670.85 730.99 13.67 o 3 5 0 109.63 106.17 2.09 o 4 5 0 1.97 2.24 0.26 o 5 5 0 10.79 12.10 0.35 o 6 5 0 61.58 66.44 1.08 o 7 5 0 43.76 42.28 0.65 o 8 5 0 46.41 46.53 0.73 o 9 5 0 3.68 2.53 0.16 o 0 6 0 618.54 603.63 12.07 o 1 6 0 8.60 5.61 0.28 o 2 6 0 143.79 135.89 2.96 o 3 6 0 192.61 196.18 4.11 o 4 6 0 0.92 2.88 0.23 o 5 6 0 397.70 390.36 7.00 o 6 6 0 1.09 0.38 0.11 o 7 6 0 236.90 236.97 3.98 o 8 6 0 0.98 1.06 0.14 o 9 6 0 43.87 43.99 0.84 o 1 7 0 0.72 0.45 0.18 o 2 7 0 84.86 87.17 2.15 o 3 7 0 37.63 32.29 0.75 o 4 7 0 113.56 105.73 1.74 o 5 7 0 335.09 312.99 3.74 o 6 7 0 122.83 118.13 1.90 o 7 7 0 14.91 15.20 0.43 o 8 7 0 2.33 2.58 0.21 o 0 8 0 0.01 0.58 0.17 o 1 8 0 211.52 214.89 3.11 o 2 8 0 96.11 88.76 1.24 o 3 8 0 19.81 16.92 0.33 o 4 8 0 33.30 36.80 0.64 o 5 8 0 789.78 796.41 11.45 o 6 8 0 28.80 25.25 0.81 o 7 8 0 3.89 4.71 0.42 o 8 8 0 46.09 45.68 1.65 o 1 9 0 16.46 18.03 0.33 o 2 9 0 32.70 35.75 0.56 o 3 9 0 122.27 118.16 1.61 o 4 9 0 164.24 161.25 1.98 o 5 9 0 47.40 47.80 0.97 o 6 9 0 111.33 98.63 2.12 o 7 9 0 16.64 14.15 0.48 o 0 10 0 454.28 471.94 7.68 o 1 10 0 103.51 107.68 1.29 o 2 10 0 37.57 37.49 0.51 o 3 10 0 0.13 0.28 0.10 o 4 10 0 0.02 0.13 0.09 o 5 10 0 81.04 74.53 1.55 o 1 11 0 12.50 14.06 0.27 o 2 11 0 64.45 57.46 0.80 o 3 11 0 73.18 73.62 1.07 o 4 11 0 71.89 68.71 1.20 o 1 0 1 2252.09 2055.63 67.63 o 2 0 1 4.77 6.02 0.50 o 3 0 1 336.22 347.66 8.47 o 4 0 1 2426.23 2300.12 43.72 o 5 0 1 106.98 130.10 2.77 o 6 0 1 23.59 17.01 0.78 o 7 0 1 7.76 7.94 0.38 o 8 0 1 115.30 120.30 1.43 o 9 0 1 3.19 3.99 0.17 o 10 0 1 32.74 31.10 0.46 o -10 1 1 51.10 52.62 0.67 o -9 1 1 134.41 137.34 1.62 o -8 1 1 73.94 71.58 0.93 o -7 1 1 153.11 158.05 2.93 o -6 1 1 21.72 22.90 1.66 o -5 1 1 781.02 765.10 13.90 o -4 1 1 113.57 118.00 3.57 o -3 1 1 57.24 46.77 1.62 o -2 1 1 2845.46 2884.16 98.15 o 0 1 1 170.01 133.75 4.86 o 1 1 1 209.85 187.86 6.46 o 2 1 1 2850.34 3001.59 81.26 o 3 1 1 57.48 45.09 2.52 o 4 1 1 115.73 120.87 2.37 o 5 1 1 782.42 746.78 12.61 o 6 1 1 21.59 19.78 0.86 o 7 1 1 153.36 155.22 3.86 o 8 1 1 73.94 72.50 0.94 o 9 1 1 136.23 136.86 1.65 o 10 1 1 50.34 51.17 0.68 o -10 2 1 16.87 19.22 0.32 o -9 2 1 0.90 1.46 0.12 o -8 2 1 114.20 111.03 1.38 o -7 2 1 140.43 141.48 3.06 o -6 2 1 266.39 248.38 5.28 o -5 2 1 50.23 43.73 1.33 o -4 2 1 864.68 868.76 24.32 o -3 2 1 9.58 11.18 0.49 o -2 2 1 473.32 384.34 13.43 o -1 2 1 1492.86 1373.77 30.54 o 1 2 1 1494.57 1317.66 31.98 o 2 2 1 475.11 396.37 23.44 o 3 2 1 9.52 10.10 0.41 o 4 2 1 865.21 903.53 16.88 o 5 2 1 51.06 44.43 1.22 o 6 2 1 266.90 241.21 7.09 o 7 2 1 142.60 142.30 2.61 o 8 2 1 115.17 112.48 1.42 o 9 2 1 0.79 1.46 0.13 o 10 2 1 17.19 19.81 0.34 o -10 3 1 53.86 52.85 0.81 o -9 3 1 64.92 71.45 1.03 o -8 3 1 258.44 270.06 3.46 o -7 3 1 183.33 184.00 2.29 o -6 3 1 585.75 591.38 14.60 o -5 3 1 433.30 429.61 10.19 o -4 3 1 44.94 46.31 0.97 o -3 3 1 416.45 404.34 7.63 o -2 3 1 19.90 23.05 0.81 o -1 3 1 1223.60 1123.50 25.50 o 0 3 1 113.82 108.08 2.37 o 1 3 1 1226.02 1096.48 51.14 o 2 3 1 19.98 22.87 0.70 o 3 3 1 419.56 387.74 12.54 o 4 3 1 45.91 47.77 1.13 o 5 3 1 432.44 408.09 21.73 o 6 3 1 586.13 586.40 14.46 o 7 3 1 182.92 185.46 3.43 o 8 3 1 259.54 267.83 3.12 o 9 3 1 64.68 71.23 1.04 o 10 3 1 53.07 51.81 0.81 o -10 4 1 26.96 24.45 0.48 o -9 4 1 32.41 32.58 0.59 o -8 4 1 189.82 192.56 2.39 o -7 4 1 58.80 56.44 0.86 o -6 4 1 42.12 40.12 0.97 o -5 4 1 16.39 18.38 0.65 o -4 4 1 507.27 513.55 7.58 o -3 4 1 41.55 47.97 0.95 o -2 4 1 176.61 187.34 4.65 o -1 4 1 307.10 292.11 5.85 o 0 4 1 62.90 53.98 1.10 o 1 4 1 309.44 312.90 4.75 o 2 4 1 178.39 190.23 3.15 o 3 4 1 41.02 47.68 1.00 o 4 4 1 507.33 513.62 7.55 o 5 4 1 16.31 19.11 0.65 o 6 4 1 42.45 42.21 0.83 o 7 4 1 56.51 53.35 0.80 o 8 4 1 189.52 187.15 3.13 o 9 4 1 32.51 32.35 0.60 o 10 4 1 27.44 25.37 0.79 o -9 5 1 41.29 46.37 0.75 o -8 5 1 11.65 11.48 0.44 o -7 5 1 70.88 69.16 1.09 o -6 5 1 26.37 27.04 0.54 o -5 5 1 160.89 159.64 2.38 o -4 5 1 144.85 139.91 2.40 o -3 5 1 350.04 368.75 6.18 o -2 5 1 629.43 670.97 13.24 o -1 5 1 182.55 181.88 2.80 o 0 5 1 809.05 803.38 14.50 o 1 5 1 183.71 175.83 2.80 o 2 5 1 629.64 656.40 9.69 o 3 5 1 349.90 364.78 5.60 o 4 5 1 145.47 145.22 4.45 o 5 5 1 160.01 159.85 2.44 o 6 5 1 26.10 26.18 0.52 o 7 5 1 69.81 70.35 1.03 o 8 5 1 11.86 12.61 0.36 o 9 5 1 41.40 45.82 0.75 o -9 6 1 49.31 55.19 1.18 o -8 6 1 99.48 99.85 1.76 o -7 6 1 160.13 161.40 2.46 o -6 6 1 168.76 161.15 2.04 o -5 6 1 96.87 93.64 1.69 o -4 6 1 7.22 7.53 0.33 o -3 6 1 0.37 0.79 0.48 o -2 6 1 233.96 235.80 4.12 o -1 6 1 254.15 235.39 3.71 o 0 6 1 66.42 63.46 1.11 o 1 6 1 255.91 241.58 3.38 o 2 6 1 231.79 235.41 7.97 o 3 6 1 0.48 0.52 0.19 o 4 6 1 7.34 7.45 0.32 o 5 6 1 95.44 95.75 1.74 o 6 6 1 169.30 162.77 2.20 o 7 6 1 159.91 158.96 2.31 o 8 6 1 99.59 98.20 1.57 o 9 6 1 50.35 56.74 0.92 o -8 7 1 145.27 138.21 2.38 o -7 7 1 23.17 24.15 0.73 o -6 7 1 25.35 28.20 0.57 o -5 7 1 14.36 13.82 0.33 o -4 7 1 201.84 191.45 2.82 o -3 7 1 72.98 75.54 1.41 o -2 7 1 88.91 100.25 1.77 o -1 7 1 69.80 68.91 1.52 o 0 7 1 13.71 15.56 0.52 o 1 7 1 70.78 70.08 1.38 o 2 7 1 88.09 99.26 2.00 o 3 7 1 72.97 75.07 1.41 o 4 7 1 202.88 190.03 2.24 o 5 7 1 14.97 14.04 0.35 o 6 7 1 24.95 27.76 0.61 o 7 7 1 22.93 23.10 0.57 o 8 7 1 144.48 137.03 2.83 o -7 8 1 140.50 136.28 2.29 o -6 8 1 115.91 113.30 1.80 o -5 8 1 54.17 56.80 1.11 o -4 8 1 4.35 4.76 0.22 o -3 8 1 36.81 35.57 0.50 o -2 8 1 248.34 248.21 2.56 o -1 8 1 126.88 132.24 2.06 o 0 8 1 132.23 132.14 1.91 o 1 8 1 128.69 133.31 2.08 o 2 8 1 249.38 247.23 2.68 o 3 8 1 36.12 35.36 0.53 o 4 8 1 4.33 5.11 0.26 o 5 8 1 55.30 56.05 1.05 o 6 8 1 117.96 114.27 2.12 o 7 8 1 140.17 132.17 2.65 o -7 9 1 2.04 2.14 0.34 o -6 9 1 136.92 131.59 2.52 o -5 9 1 54.09 53.77 1.24 o -4 9 1 8.10 8.49 0.28 o -3 9 1 48.84 46.26 0.75 o -2 9 1 55.04 51.26 0.73 o -1 9 1 163.45 167.33 1.79 o 0 9 1 462.43 468.45 4.86 o 1 9 1 163.36 166.01 1.76 o 2 9 1 56.04 51.19 0.68 o 3 9 1 49.09 46.27 0.75 o 4 9 1 7.79 8.03 0.35 o 5 9 1 53.93 54.04 1.23 o 6 9 1 136.94 122.49 2.60 o -5 10 1 54.47 51.35 1.12 o -4 10 1 84.87 86.85 1.27 o -3 10 1 18.84 21.73 0.44 o -2 10 1 48.86 47.95 0.70 o -1 10 1 390.99 404.68 4.20 o 0 10 1 74.95 84.18 1.05 o 1 10 1 392.88 408.76 4.69 o 2 10 1 49.53 48.63 0.74 o 3 10 1 19.09 21.43 0.41 o 4 10 1 84.14 82.99 1.35 o 5 10 1 54.41 50.06 1.10 o -4 11 1 5.44 4.75 0.29 o -3 11 1 96.87 93.07 1.43 o -2 11 1 17.23 17.05 0.33 o -1 11 1 31.30 32.35 0.51 o 0 11 1 140.96 141.41 1.95 o 1 11 1 31.68 33.12 0.48 o 2 11 1 17.03 16.59 0.31 o 3 11 1 96.42 91.40 1.43 o 4 11 1 5.39 4.46 0.23 o 0 0 2 2481.94 2314.65 75.88 o 1 0 2 147.81 157.94 5.73 o 2 0 2 358.24 299.62 10.45 o 3 0 2 2131.33 2081.31 67.70 o 4 0 2 1208.15 1220.55 25.46 o 5 0 2 38.01 36.32 1.11 o 6 0 2 56.05 63.10 1.72 o 7 0 2 32.10 30.59 0.77 o 8 0 2 185.03 187.30 2.15 o 9 0 2 15.25 13.20 0.30 o 10 0 2 1.82 1.30 0.10 o -10 1 2 72.29 76.43 0.99 o 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388.90 394.96 4.43 o 9 2 2 58.12 54.48 0.92 o 10 2 2 13.89 14.91 0.28 o -10 3 2 32.97 32.69 0.55 o -9 3 2 100.49 100.87 1.47 o -8 3 2 20.94 23.16 0.41 o -7 3 2 385.95 374.10 4.41 o -6 3 2 200.80 207.40 3.74 o -5 3 2 238.91 242.87 4.44 o -4 3 2 379.87 399.42 6.03 o -3 3 2 153.66 158.70 3.26 o -2 3 2 2662.72 2799.83 59.36 o -1 3 2 2816.61 2552.03 50.34 o 0 3 2 1047.44 1054.17 16.86 o 1 3 2 2815.20 2616.39 76.70 o 2 3 2 2663.75 2571.40 83.68 o 3 3 2 153.32 159.01 2.27 o 4 3 2 383.33 412.96 6.20 o 5 3 2 237.92 244.12 4.00 o 6 3 2 202.06 211.31 3.25 o 7 3 2 387.89 375.98 4.47 o 8 3 2 21.36 24.05 0.47 o 9 3 2 100.62 98.44 1.26 o 10 3 2 32.90 32.15 0.55 o -10 4 2 0.03 0.00 0.06 o -9 4 2 31.54 31.23 0.56 o -8 4 2 30.30 30.23 0.56 o -7 4 2 202.24 204.47 2.69 o -6 4 2 165.18 169.42 3.07 o -5 4 2 58.74 59.86 1.55 o -4 4 2 135.63 140.19 2.63 o -3 4 2 128.66 118.66 1.98 o -2 4 2 926.92 935.51 17.34 o -1 4 2 361.88 356.33 7.08 o 0 4 2 0.93 0.45 0.12 o 1 4 2 365.21 382.40 7.86 o 2 4 2 924.03 938.79 15.84 o 3 4 2 130.24 121.10 2.29 o 4 4 2 135.78 141.19 2.49 o 5 4 2 57.70 60.07 1.36 o 6 4 2 165.59 174.51 3.89 o 7 4 2 200.52 204.56 2.40 o 8 4 2 30.01 29.82 0.50 o 9 4 2 30.65 30.64 0.66 o 10 4 2 0.04 0.05 0.07 o -9 5 2 25.50 22.26 0.47 o -8 5 2 148.99 152.04 4.48 o -7 5 2 212.93 204.81 2.74 o -6 5 2 138.89 133.18 1.84 o -5 5 2 162.87 160.91 3.05 o -4 5 2 634.76 647.77 10.78 o -3 5 2 480.84 475.03 7.80 o -2 5 2 283.44 290.08 5.16 o -1 5 2 141.38 155.30 2.69 o 0 5 2 237.25 229.69 3.21 o 1 5 2 139.57 145.15 2.67 o 2 5 2 279.29 297.46 3.85 o 3 5 2 483.08 469.29 6.47 o 4 5 2 637.21 660.48 11.00 o 5 5 2 165.19 169.46 3.14 o 6 5 2 138.43 131.73 1.72 o 7 5 2 214.37 207.43 2.58 o 8 5 2 148.61 154.17 2.17 o 9 5 2 25.02 22.46 0.43 o -9 6 2 23.79 22.64 0.56 o -8 6 2 2.61 2.27 0.20 o -7 6 2 113.97 119.17 2.10 o -6 6 2 123.67 121.68 1.81 o -5 6 2 43.58 45.62 0.76 o -4 6 2 22.85 21.38 0.67 o -3 6 2 18.38 19.88 0.66 o -2 6 2 8.06 10.75 0.46 o -1 6 2 548.11 581.63 9.43 o 0 6 2 107.87 108.28 1.88 o 1 6 2 545.51 566.12 8.45 o 2 6 2 8.35 11.56 0.50 o 3 6 2 18.63 20.15 0.86 o 4 6 2 23.14 22.50 0.64 o 5 6 2 44.78 46.58 0.94 o 6 6 2 124.59 122.50 2.80 o 7 6 2 113.95 115.74 1.80 o 8 6 2 2.84 2.55 0.15 o 9 6 2 23.92 21.87 0.44 o -8 7 2 0.76 0.82 0.13 o -7 7 2 91.24 97.28 1.75 o -6 7 2 418.88 424.06 6.26 o -5 7 2 104.06 114.33 1.61 o -4 7 2 86.99 83.82 1.10 o -3 7 2 99.60 109.48 2.24 o -2 7 2 241.97 257.29 4.02 o -1 7 2 1.35 2.40 0.23 o 0 7 2 205.64 200.70 3.27 o 1 7 2 1.36 2.45 0.23 o 2 7 2 242.67 255.98 4.51 o 3 7 2 100.22 109.16 2.18 o 4 7 2 85.11 83.38 1.42 o 5 7 2 104.17 114.21 1.98 o 6 7 2 420.09 431.27 11.20 o 7 7 2 90.29 97.16 6.74 o 8 7 2 0.76 1.11 0.30 o -7 8 2 12.79 13.06 0.37 o -6 8 2 117.02 113.46 2.00 o -5 8 2 18.24 19.90 0.46 o -4 8 2 38.41 39.02 0.63 o -3 8 2 63.35 65.86 0.92 o -2 8 2 14.12 12.40 0.27 o -1 8 2 310.79 306.84 3.26 o 0 8 2 174.93 179.49 2.65 o 1 8 2 311.83 302.05 3.43 o 2 8 2 13.94 11.94 0.27 o 3 8 2 63.03 66.38 1.05 o 4 8 2 37.91 36.91 0.66 o 5 8 2 18.14 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71.77 1.32 o -4 1 10 92.52 93.51 1.54 o -3 1 10 38.47 38.21 0.79 o -2 1 10 387.50 395.37 5.88 o -1 1 10 40.99 40.36 0.83 o 0 1 10 75.67 80.81 1.34 o 1 1 10 40.69 40.58 0.84 o 2 1 10 388.62 395.46 5.33 o 3 1 10 38.97 39.04 0.81 o 4 1 10 92.36 93.25 1.55 o 5 1 10 72.55 70.59 1.33 o 6 1 10 20.62 18.98 0.53 o -6 2 10 8.59 7.10 0.55 o -5 2 10 21.35 23.09 0.96 o -4 2 10 3.08 3.90 0.23 o -3 2 10 147.58 150.11 2.37 o -2 2 10 18.74 20.93 0.53 o -1 2 10 77.15 79.52 1.38 o 0 2 10 10.15 10.34 0.32 o 1 2 10 76.36 75.09 1.47 o 2 2 10 18.69 20.60 0.41 o 3 2 10 146.42 150.00 2.18 o 4 2 10 2.95 3.27 0.21 o 5 2 10 20.87 22.66 0.57 o 6 2 10 9.23 8.70 0.25 o -6 3 10 78.77 76.79 2.75 o -5 3 10 42.63 42.22 1.20 o -4 3 10 90.77 94.73 1.71 o -3 3 10 163.93 161.92 2.76 o -2 3 10 36.46 40.43 0.96 o -1 3 10 58.87 57.73 1.24 o 0 3 10 0.46 0.71 0.14 o 1 3 10 59.58 59.25 1.35 o 2 3 10 36.60 36.96 0.71 o 3 3 10 162.77 159.11 2.51 o 4 3 10 90.71 93.77 1.56 o 5 3 10 43.03 43.30 0.89 o 6 3 10 78.31 77.30 2.75 o -5 4 10 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