#------------------------------------------------------------------------------ #$Date: 2018-02-14 10:11:25 +0200 (Wed, 14 Feb 2018) $ #$Revision: 206432 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/23/2242383.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_2242383 _cell_angle_alpha 90.000 _cell_angle_beta 97.827 _cell_angle_gamma 90.000 _cell_length_a 14.4391 _cell_length_b 3.9937 _cell_length_c 12.7244 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file zl27242sup5.hkl _cod_data_source_block 2 _shelx_title ' ds4bc11_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 144.51 _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 0 343.94 384.76 16.27 o 3 0 0 991.98 1082.33 34.18 o 4 0 0 1508.37 1581.02 29.79 o 5 0 0 1768.81 1805.33 36.54 o 6 0 0 4347.78 4290.86 63.38 o 7 0 0 7629.57 7687.26 96.88 o 8 0 0 3507.80 3608.36 64.02 o 9 0 0 3576.59 3619.92 66.95 o 10 0 0 635.89 636.81 47.07 o 11 0 0 17.24 20.41 6.74 o 12 0 0 469.64 463.55 26.31 o 13 0 0 3163.49 3155.00 84.89 o 14 0 0 309.26 322.19 23.92 o 15 0 0 566.99 580.67 33.19 o 16 0 0 366.56 356.85 27.21 o 17 0 0 29.21 49.64 12.39 o 1 1 0 492.79 494.54 5.32 o 2 1 0 19831.25 19743.94 112.15 o 3 1 0 2028.60 2031.27 18.66 o 4 1 0 3806.00 3685.03 42.48 o 5 1 0 3743.69 3745.33 36.19 o 6 1 0 243.86 234.07 7.86 o 7 1 0 346.67 354.92 10.38 o 8 1 0 37.18 32.80 4.01 o 9 1 0 719.43 704.76 17.91 o 10 1 0 1220.01 1188.43 25.15 o 11 1 0 3338.36 3269.09 49.45 o 12 1 0 334.57 324.60 15.75 o 13 1 0 177.56 203.05 14.19 o 14 1 0 70.76 74.79 8.92 o 15 1 0 93.91 78.59 9.28 o 16 1 0 21.00 23.37 6.59 o 17 1 0 89.79 82.61 11.81 o 0 2 0 82.36 100.35 4.92 o 1 2 0 35.39 39.58 1.97 o 2 2 0 371.23 392.31 6.31 o 3 2 0 161.82 160.33 4.18 o 4 2 0 697.34 705.83 9.39 o 5 2 0 219.54 217.09 6.73 o 6 2 0 78.70 74.53 4.78 o 7 2 0 41.08 49.12 4.21 o 8 2 0 1.18 3.09 2.36 o 9 2 0 717.39 717.47 19.69 o 10 2 0 0.94 2.71 2.71 o 11 2 0 24.41 21.81 4.33 o 12 2 0 16.02 21.12 5.96 o 13 2 0 0.32 -0.02 4.17 o 14 2 0 2.40 0.96 6.09 o 15 2 0 4.64 13.17 12.08 o 16 2 0 33.17 48.78 9.97 o 1 3 0 159.06 158.07 6.09 o 2 3 0 492.74 479.22 10.08 o 3 3 0 920.63 910.49 14.13 o 4 3 0 311.89 289.25 9.11 o 5 3 0 138.51 133.85 7.05 o 6 3 0 331.41 345.77 11.45 o 7 3 0 278.40 271.54 13.16 o 8 3 0 3.47 5.66 3.77 o 9 3 0 50.86 54.70 7.53 o 10 3 0 430.30 445.28 18.47 o 11 3 0 259.32 279.69 15.20 o 12 3 0 42.01 43.86 7.52 o 13 3 0 18.17 29.90 10.54 o 14 3 0 3.17 12.19 6.15 o 0 4 0 831.76 793.22 34.04 o 1 4 0 662.68 643.33 21.57 o 2 4 0 173.25 183.80 10.19 o 3 4 0 8.43 18.87 5.43 o 4 4 0 4.57 1.34 5.14 o 5 4 0 348.66 314.34 15.28 o 6 4 0 198.21 195.09 12.41 o 7 4 0 197.68 217.99 13.37 o 8 4 0 417.48 371.74 17.51 o 9 4 0 149.09 160.10 12.13 o 10 4 0 49.08 67.02 8.73 o -17 1 1 194.25 205.31 17.75 o -16 1 1 140.43 150.04 12.85 o -15 1 1 543.89 545.85 23.01 o -14 1 1 48.35 46.96 7.26 o -13 1 1 181.32 187.96 12.78 o -12 1 1 475.88 478.88 18.94 o -11 1 1 41.99 48.03 6.18 o -10 1 1 1309.54 1306.59 40.48 o -9 1 1 1989.02 1928.74 40.29 o -8 1 1 1078.51 1063.78 19.06 o -7 1 1 777.13 781.22 16.02 o -6 1 1 24.49 35.00 3.26 o -5 1 1 815.38 816.12 13.53 o -4 1 1 1903.07 1829.30 19.75 o -3 1 1 4795.19 4652.69 31.05 o -2 1 1 19663.23 19666.26 78.39 o -1 1 1 309.46 305.95 4.78 o 0 1 1 329.02 343.30 4.89 o 1 1 1 38.12 40.72 1.75 o 2 1 1 632.27 692.61 8.62 o 3 1 1 4301.58 4310.34 32.09 o 4 1 1 1827.43 1839.44 20.65 o 5 1 1 4037.51 3996.49 35.56 o 6 1 1 2911.53 3026.21 31.74 o 7 1 1 819.83 820.45 16.44 o 8 1 1 6.74 13.92 3.09 o 9 1 1 79.23 81.28 6.07 o 10 1 1 521.54 505.61 24.60 o 11 1 1 1212.43 1189.49 35.84 o 12 1 1 269.94 290.40 18.34 o 13 1 1 269.94 269.88 15.51 o 14 1 1 123.48 115.77 10.78 o 15 1 1 25.62 30.94 7.95 o 16 1 1 17.40 15.36 6.70 o 17 1 1 3.01 2.88 5.40 o -16 2 1 49.20 32.28 9.67 o -15 2 1 364.26 364.64 36.62 o -14 2 1 667.25 602.00 36.01 o -13 2 1 986.27 968.75 30.51 o -12 2 1 710.26 710.33 20.99 o -11 2 1 160.29 156.07 9.49 o -10 2 1 6.26 15.21 3.96 o -9 2 1 27.60 30.32 4.20 o -8 2 1 1119.90 1101.14 23.50 o -7 2 1 2767.70 2690.65 30.02 o -6 2 1 3687.00 3585.64 49.69 o -5 2 1 4330.49 4298.31 62.12 o -4 2 1 5710.92 5814.09 40.97 o -3 2 1 19.31 24.37 1.89 o -2 2 1 1562.18 1566.60 14.15 o -1 2 1 2103.13 2086.72 17.88 o 0 2 1 3222.55 3237.26 25.80 o 1 2 1 4818.24 4812.48 27.35 o 2 2 1 3566.31 3481.34 24.68 o 3 2 1 2412.36 2352.50 20.91 o 4 2 1 1274.80 1338.69 18.57 o 5 2 1 74.65 70.81 4.73 o 6 2 1 418.71 408.91 12.71 o 7 2 1 2138.42 2059.74 43.37 o 8 2 1 3141.72 3230.38 42.29 o 9 2 1 2796.15 2709.58 51.64 o 10 2 1 154.86 168.11 9.01 o 11 2 1 90.28 95.30 7.47 o 12 2 1 28.05 32.88 6.35 o 13 2 1 61.64 43.84 8.18 o 14 2 1 324.15 294.56 19.61 o 15 2 1 213.41 224.51 18.82 o 16 2 1 246.55 266.21 20.83 o -14 3 1 6.81 9.79 4.85 o -13 3 1 31.23 41.68 6.73 o -12 3 1 241.19 252.72 16.12 o -11 3 1 411.52 421.11 17.35 o -10 3 1 390.12 416.16 15.54 o -9 3 1 418.32 423.65 17.44 o -8 3 1 344.97 349.25 19.16 o -7 3 1 300.26 311.22 10.64 o -6 3 1 19.88 17.24 3.01 o -5 3 1 380.97 360.68 12.38 o -4 3 1 1439.89 1381.12 19.59 o -3 3 1 2075.39 2093.13 24.07 o -2 3 1 1285.03 1336.77 17.15 o -1 3 1 657.55 689.82 12.08 o 0 3 1 250.00 247.42 8.25 o 1 3 1 25.16 20.06 3.16 o 2 3 1 82.46 68.64 5.33 o 3 3 1 534.01 519.62 12.15 o 4 3 1 1143.33 1093.37 19.89 o 5 3 1 1019.21 989.91 24.37 o 6 3 1 1115.57 1102.16 29.25 o 7 3 1 647.79 643.99 22.76 o 8 3 1 3.07 8.42 4.92 o 9 3 1 142.94 140.08 14.02 o 10 3 1 103.69 88.41 8.66 o 11 3 1 148.76 163.54 11.88 o 12 3 1 216.21 246.97 14.90 o 13 3 1 171.57 175.85 16.52 o 14 3 1 148.68 167.79 14.69 o -10 4 1 2.03 15.33 7.22 o -9 4 1 42.35 43.63 8.15 o -8 4 1 3.76 2.82 4.07 o -7 4 1 58.15 42.28 6.15 o -6 4 1 47.69 44.59 6.58 o -5 4 1 66.89 69.69 7.71 o -4 4 1 1.12 7.58 3.74 o -3 4 1 10.18 10.63 6.73 o -2 4 1 9.75 9.27 5.04 o -1 4 1 79.36 87.47 7.30 o 0 4 1 30.11 24.42 5.05 o 1 4 1 4.66 12.86 7.79 o 2 4 1 55.94 49.08 6.60 o 3 4 1 78.92 85.24 7.31 o 4 4 1 28.83 24.88 6.71 o 5 4 1 31.43 27.45 4.99 o 6 4 1 52.23 48.22 6.78 o 7 4 1 31.49 31.41 6.27 o 8 4 1 9.38 13.24 5.52 o 9 4 1 0.64 5.23 5.19 o 10 4 1 51.73 57.94 10.59 o -18 0 2 233.85 250.41 25.17 o -17 0 2 162.27 161.51 19.91 o -16 0 2 11.84 15.49 10.85 o -15 0 2 194.76 198.84 20.14 o -14 0 2 938.50 949.01 40.64 o -13 0 2 107.42 107.25 13.35 o -12 0 2 2650.81 2522.48 97.27 o -11 0 2 5251.64 5124.26 137.80 o -10 0 2 1027.90 984.51 34.38 o -9 0 2 299.93 292.88 17.67 o -8 0 2 71.06 63.55 6.51 o -7 0 2 8400.36 8703.45 89.58 o -6 0 2 4814.83 4860.24 40.91 o -5 0 2 10487.12 10381.56 69.40 o -4 0 2 10992.96 11065.47 112.98 o -3 0 2 713.63 766.62 11.67 o -2 0 2 3255.12 3432.03 28.98 o -1 0 2 217.03 202.80 5.88 o 0 0 2 571.63 576.75 8.48 o 1 0 2 19107.60 18986.01 112.03 o 2 0 2 20882.71 19503.41 230.23 o 3 0 2 9110.56 9416.68 103.08 o 4 0 2 9702.85 10064.47 109.22 o 5 0 2 1960.07 2012.22 26.94 o 6 0 2 3082.28 3546.31 46.62 o 7 0 2 20.80 12.85 2.12 o 8 0 2 1797.96 1764.66 73.38 o 9 0 2 3130.06 3081.99 104.77 o 10 0 2 2112.84 2248.90 55.95 o 11 0 2 1884.60 1954.93 54.20 o 12 0 2 169.38 168.27 16.39 o 13 0 2 64.46 60.57 14.24 o 14 0 2 89.92 86.42 14.37 o 15 0 2 206.55 220.96 21.58 o 16 0 2 398.71 423.50 42.68 o 17 0 2 300.01 326.20 27.52 o -17 1 2 218.43 222.91 15.88 o -16 1 2 458.61 433.18 21.30 o -15 1 2 149.21 159.12 12.63 o -14 1 2 185.81 191.74 13.13 o -13 1 2 260.42 263.16 14.69 o -12 1 2 62.43 56.10 7.08 o -11 1 2 37.92 37.81 6.11 o -10 1 2 1306.46 1281.63 25.84 o -9 1 2 4268.36 4213.47 46.95 o -8 1 2 1893.57 1892.88 23.47 o -7 1 2 2820.80 2833.25 29.33 o -6 1 2 1211.69 1266.00 21.24 o -5 1 2 1732.46 1832.54 24.28 o -4 1 2 273.40 276.06 6.80 o -3 1 2 2808.43 2791.36 20.95 o -2 1 2 1023.78 1044.90 14.93 o -1 1 2 7448.52 7546.98 52.12 o 0 1 2 13041.74 13292.92 78.08 o 1 1 2 477.02 479.39 10.23 o 2 1 2 902.92 967.37 13.85 o 3 1 2 210.75 201.27 5.58 o 4 1 2 4727.37 4869.79 52.27 o 5 1 2 1698.90 1629.09 19.54 o 6 1 2 3683.57 3608.87 42.27 o 7 1 2 2204.71 2141.16 28.09 o 8 1 2 108.41 112.51 6.64 o 9 1 2 654.46 662.26 17.01 o 10 1 2 9.46 2.86 3.08 o 11 1 2 144.75 158.81 13.40 o 12 1 2 658.75 657.50 28.33 o 13 1 2 610.86 651.02 29.28 o 14 1 2 205.38 211.21 14.34 o 15 1 2 211.66 216.51 15.09 o 16 1 2 26.51 53.15 8.69 o 17 1 2 7.29 12.48 8.55 o -16 2 2 18.20 15.75 10.50 o -15 2 2 1.25 -2.04 5.45 o -14 2 2 48.50 39.31 8.31 o -13 2 2 82.09 77.08 7.65 o -12 2 2 0.49 2.32 4.03 o -11 2 2 38.65 47.17 4.83 o -10 2 2 19.56 20.12 3.37 o -9 2 2 40.18 41.24 4.34 o -8 2 2 76.42 71.08 5.10 o -7 2 2 232.42 230.82 8.74 o -6 2 2 11.82 13.33 2.61 o -5 2 2 418.29 457.04 10.37 o -4 2 2 118.47 117.10 5.79 o -3 2 2 0.34 3.22 1.23 o -2 2 2 988.62 1033.74 12.06 o -1 2 2 122.10 124.00 3.69 o 0 2 2 149.29 150.32 4.13 o 1 2 2 2.72 2.54 0.96 o 2 2 2 1080.38 1131.46 11.74 o 3 2 2 104.64 116.59 4.21 o 4 2 2 120.18 127.29 4.80 o 5 2 2 55.30 52.16 3.81 o 6 2 2 3.70 4.74 2.24 o 7 2 2 14.49 17.00 2.96 o 8 2 2 22.75 30.55 3.52 o 9 2 2 0.69 2.89 2.87 o 10 2 2 37.78 41.43 4.68 o 11 2 2 165.60 149.56 8.60 o 12 2 2 6.01 7.22 4.43 o 13 2 2 10.67 4.60 4.07 o 14 2 2 0.07 1.20 4.98 o 15 2 2 22.27 21.10 17.41 o -14 3 2 124.97 129.77 15.14 o -13 3 2 30.95 30.50 7.98 o -12 3 2 14.32 13.54 4.29 o -11 3 2 1.86 3.12 5.34 o -10 3 2 132.31 140.23 8.71 o -9 3 2 181.52 188.87 10.05 o -8 3 2 649.39 619.94 15.58 o -7 3 2 159.89 145.23 7.55 o -6 3 2 570.99 531.22 17.90 o -5 3 2 33.47 33.27 4.00 o -4 3 2 397.63 379.82 11.68 o -3 3 2 18.93 21.10 3.14 o -2 3 2 210.65 199.64 7.91 o -1 3 2 1348.21 1341.35 18.41 o 0 3 2 204.27 197.45 6.96 o 1 3 2 282.33 269.42 8.77 o 2 3 2 6.34 7.00 3.16 o 3 3 2 47.42 43.64 3.81 o 4 3 2 90.78 103.61 6.82 o 5 3 2 832.31 820.27 22.39 o 6 3 2 355.83 377.19 15.54 o 7 3 2 394.34 413.81 18.78 o 8 3 2 4.89 15.65 5.30 o 9 3 2 11.33 13.46 6.34 o 10 3 2 1.50 -0.75 4.92 o 11 3 2 39.93 39.06 8.61 o 12 3 2 181.83 191.15 13.45 o 13 3 2 16.44 24.29 6.65 o -10 4 2 161.09 170.15 16.40 o -9 4 2 9.73 11.74 5.46 o -8 4 2 0.24 -0.08 3.77 o -7 4 2 162.33 152.26 11.45 o -6 4 2 702.31 694.32 23.23 o -5 4 2 343.01 348.29 16.22 o -4 4 2 350.56 382.23 15.50 o -3 4 2 238.39 236.90 11.82 o -2 4 2 44.29 53.97 5.95 o -1 4 2 8.21 2.23 3.86 o 0 4 2 114.89 113.07 8.19 o 1 4 2 562.84 582.24 18.05 o 2 4 2 514.79 532.21 19.52 o 3 4 2 499.70 498.94 26.91 o 4 4 2 223.50 234.37 21.07 o 5 4 2 168.73 164.99 10.36 o 6 4 2 20.95 10.98 4.91 o 7 4 2 208.68 183.59 15.82 o 8 4 2 49.25 52.05 6.86 o 9 4 2 153.95 165.16 11.48 o 10 4 2 193.94 211.73 21.30 o -17 1 3 30.21 18.97 8.26 o -16 1 3 161.15 162.19 13.38 o -15 1 3 86.98 82.79 9.74 o -14 1 3 941.05 898.41 28.19 o -13 1 3 777.83 771.88 24.97 o -12 1 3 206.67 193.85 11.31 o -11 1 3 52.42 51.86 6.10 o -10 1 3 81.25 78.18 6.48 o -9 1 3 1399.01 1381.84 25.41 o -8 1 3 1504.33 1459.09 20.27 o -7 1 3 1229.81 1116.57 18.67 o -6 1 3 1894.43 1836.83 19.27 o -5 1 3 2635.67 2799.80 24.35 o -4 1 3 45.73 50.76 2.45 o -3 1 3 445.36 439.67 7.11 o -2 1 3 635.35 605.46 9.03 o -1 1 3 6681.04 6740.85 40.75 o 0 1 3 3459.46 3476.38 56.60 o 1 1 3 5390.52 5363.18 44.33 o 2 1 3 1205.64 1216.07 12.22 o 3 1 3 50.72 54.32 3.03 o 4 1 3 1480.06 1587.58 24.33 o 5 1 3 80.10 60.02 3.86 o 6 1 3 779.53 723.17 13.84 o 7 1 3 1872.83 1911.52 24.71 o 8 1 3 1810.13 1905.29 28.58 o 9 1 3 229.34 246.94 10.49 o 10 1 3 19.21 17.52 4.86 o 11 1 3 1.96 3.84 3.84 o 12 1 3 73.30 73.77 10.34 o 13 1 3 186.40 213.65 17.08 o 14 1 3 451.76 491.39 26.93 o 15 1 3 89.75 103.17 11.41 o 16 1 3 23.15 32.38 7.39 o -16 2 3 309.64 295.57 21.43 o -15 2 3 109.05 93.85 11.94 o -14 2 3 50.21 53.27 8.85 o -13 2 3 440.44 444.68 27.83 o -12 2 3 1179.43 1190.23 25.63 o -11 2 3 1589.97 1592.78 25.58 o -10 2 3 1724.47 1661.47 27.30 o -9 2 3 643.60 636.84 14.38 o -8 2 3 241.38 241.66 9.27 o -7 2 3 160.10 165.33 6.58 o -6 2 3 743.56 735.90 14.55 o -5 2 3 1685.31 1618.87 21.71 o -4 2 3 2670.58 2585.93 30.40 o -3 2 3 9837.58 10147.80 60.50 o -2 2 3 3147.10 3211.71 24.02 o -1 2 3 313.20 300.83 6.79 o 0 2 3 55.41 44.45 2.87 o 1 2 3 663.93 634.98 10.71 o 2 2 3 3249.30 3149.94 21.69 o 3 2 3 3977.73 3855.26 45.72 o 4 2 3 2373.60 2276.61 34.54 o 5 2 3 1939.04 1888.45 23.41 o 6 2 3 476.48 500.05 13.42 o 7 2 3 50.72 58.03 4.90 o 8 2 3 182.70 180.95 8.23 o 9 2 3 565.09 578.54 15.46 o 10 2 3 1309.52 1284.75 24.16 o 11 2 3 547.29 562.97 17.99 o 12 2 3 448.50 469.00 19.55 o 13 2 3 122.89 113.23 10.28 o 14 2 3 14.47 12.83 5.89 o 15 2 3 47.80 32.70 18.18 o -14 3 3 306.60 328.30 22.67 o -13 3 3 199.18 194.56 14.26 o -12 3 3 30.80 23.98 5.80 o -11 3 3 18.18 19.15 5.21 o -10 3 3 190.04 186.42 12.94 o -9 3 3 332.68 356.56 13.70 o -8 3 3 924.39 934.55 21.92 o -7 3 3 784.99 793.47 19.84 o -6 3 3 361.61 378.06 12.46 o -5 3 3 588.89 567.16 15.11 o -4 3 3 173.24 170.25 8.19 o -3 3 3 193.43 177.32 7.60 o -2 3 3 977.24 940.02 17.31 o -1 3 3 1530.87 1515.04 22.07 o 0 3 3 1433.85 1441.99 19.68 o 1 3 3 659.82 668.31 12.90 o 2 3 3 338.91 341.47 10.07 o 3 3 3 205.05 221.69 8.90 o 4 3 3 1.01 -2.55 3.57 o 5 3 3 427.01 396.19 15.94 o 6 3 3 401.68 377.35 15.87 o 7 3 3 573.42 533.29 26.64 o 8 3 3 689.67 710.03 37.42 o 9 3 3 225.09 256.50 14.77 o 10 3 3 24.81 27.45 5.85 o 11 3 3 0.49 -3.55 6.27 o 12 3 3 37.39 52.89 8.25 o 13 3 3 88.30 120.27 12.46 o -10 4 3 0.44 4.32 8.00 o -9 4 3 0.11 2.86 6.31 o -8 4 3 15.26 4.98 5.12 o -7 4 3 18.89 19.50 7.43 o -6 4 3 18.13 34.29 6.43 o -5 4 3 91.71 84.69 8.61 o -4 4 3 132.57 127.26 10.10 o -3 4 3 12.05 16.60 6.27 o -2 4 3 34.33 18.67 4.94 o -1 4 3 0.81 0.75 3.22 o 0 4 3 1.87 -1.89 3.34 o 1 4 3 18.80 19.72 4.35 o 2 4 3 3.31 4.51 4.19 o 3 4 3 8.50 9.47 4.47 o 4 4 3 23.81 8.01 5.67 o 5 4 3 52.60 41.47 6.56 o 6 4 3 129.36 119.72 9.41 o 7 4 3 0.84 5.85 4.85 o 8 4 3 3.96 10.70 7.50 o 9 4 3 18.69 31.50 9.88 o -17 0 4 481.18 510.69 34.04 o -16 0 4 969.11 1030.70 48.44 o -15 0 4 334.03 333.64 25.51 o -14 0 4 55.30 57.04 10.97 o -13 0 4 190.82 199.69 18.38 o -12 0 4 521.16 519.09 23.36 o -11 0 4 1989.84 1936.78 43.63 o -10 0 4 2815.88 2821.52 50.74 o -9 0 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