#------------------------------------------------------------------------------ #$Date: 2017-03-07 08:57:36 +0200 (Tue, 07 Mar 2017) $ #$Revision: 194035 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020734.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_2020734 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.0307 _cell_length_b 13.0307 _cell_length_c 29.7540 _exptl_crystal_F_000 2128.00 _reflns_d_resolution_high 0.8296 _cod_data_source_file fm30481sup5.hkl _cod_data_source_block 1 _shelx_title ' q P212121 R = 0.07 New: P41212' _shelx_refln_list_code 4 _shelx_f_calc_maximum 277.95 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y+1/2, x+1/2, z+1/4' '-x, -y, z+1/2' 'y+1/2, -x+1/2, z+3/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-x+1/2, y+1/2, -z+1/4' '-y, -x, -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 1 1 0 5362.03 4641.57 78.77 o 0 2 0 400.15 767.86 156.19 o 1 2 0 20151.51 19197.81 1017.66 o 2 2 0 36553.19 35182.48 629.50 o 1 3 0 440.69 636.57 23.13 o 0 4 0 656.55 627.16 47.20 o 1 4 0 1342.52 1268.78 30.91 o 2 4 0 477.69 732.01 124.40 o 3 4 0 2832.58 2768.92 43.31 o 1 5 0 21.04 35.81 17.18 o 2 5 0 233.51 185.95 25.34 o 3 5 0 447.99 384.60 49.46 o 4 5 0 6537.06 6463.08 69.68 o 5 5 0 2158.45 2293.70 99.29 o 0 6 0 176.19 201.64 66.11 o 1 6 0 3973.14 3685.67 173.04 o 2 6 0 7862.15 8309.77 561.73 o 3 6 0 726.61 679.17 53.75 o 4 6 0 115.46 121.04 21.91 o 5 6 0 188.92 209.60 42.09 o 6 6 0 1918.40 2012.90 81.82 o 1 7 0 634.29 612.86 50.25 o 2 7 0 3117.09 3244.00 223.43 o 3 7 0 376.18 352.05 26.30 o 4 7 0 928.42 856.07 32.87 o 5 7 0 228.86 202.37 30.96 o 6 7 0 2054.48 2142.24 53.50 o 7 7 0 2.89 1.98 50.36 o 0 8 0 2652.40 2567.34 423.59 o 1 8 0 69.60 74.31 21.12 o 2 8 0 71.05 43.18 28.91 o 3 8 0 194.19 178.77 25.74 o 4 8 0 634.36 585.22 62.94 o 5 8 0 146.45 201.87 57.11 o 6 8 0 37.08 25.05 27.68 o 7 8 0 295.84 268.33 36.59 o 8 8 0 1304.05 1362.36 84.62 o 1 9 0 2.87 22.60 24.22 o 2 9 0 19.93 11.33 23.38 o 3 9 0 78.08 88.62 29.80 o 4 9 0 10.38 25.92 27.26 o 5 9 0 480.01 439.00 36.12 o 6 9 0 154.75 207.53 31.80 o 7 9 0 366.66 370.28 41.13 o 8 9 0 506.82 482.84 60.68 o 9 9 0 1468.97 1453.68 92.74 o 0 10 0 176.02 196.89 35.87 o 1 10 0 27.43 33.09 27.01 o 2 10 0 865.74 1035.49 63.38 o 3 10 0 8.84 39.61 29.18 o 4 10 0 50.36 53.15 31.40 o 5 10 0 25.02 53.38 31.90 o 6 10 0 259.00 296.44 49.08 o 7 10 0 738.61 616.62 50.03 o 8 10 0 255.25 285.09 41.24 o 9 10 0 38.72 60.59 42.08 o 10 10 0 299.82 243.06 75.44 o 1 11 0 94.97 108.56 29.87 o 2 11 0 126.88 136.20 31.09 o 3 11 0 1478.53 1458.00 141.45 o 4 11 0 45.63 26.66 35.83 o 5 11 0 583.98 497.96 46.08 o 6 11 0 13.78 30.63 35.15 o 7 11 0 160.26 196.09 40.52 o 8 11 0 9.03 34.62 38.98 o 9 11 0 8.86 32.53 38.34 o 10 11 0 147.49 123.74 43.30 o 11 11 0 1.72 63.01 63.01 o 0 12 0 119.68 130.58 36.01 o 1 12 0 138.61 148.13 34.30 o 2 12 0 221.93 156.77 37.41 o 3 12 0 281.56 311.96 39.73 o 4 12 0 122.95 115.02 36.00 o 5 12 0 33.07 80.42 48.46 o 6 12 0 2.05 42.47 36.10 o 7 12 0 0.09 24.05 36.71 o 8 12 0 96.18 102.36 69.66 o 9 12 0 0.93 22.32 35.51 o 10 12 0 32.11 10.04 37.73 o 1 13 0 13.18 30.17 35.49 o 2 13 0 0.64 21.62 35.57 o 3 13 0 26.72 40.15 37.76 o 4 13 0 1279.47 1135.10 90.79 o 5 13 0 31.79 68.30 37.00 o 6 13 0 0.15 39.11 35.36 o 7 13 0 97.93 114.34 37.44 o 8 13 0 1.27 25.99 33.55 o 0 14 0 2.71 68.18 33.27 o 1 14 0 1.55 23.67 34.91 o 2 14 0 175.84 112.19 37.44 o 3 14 0 0.73 22.64 33.68 o 4 14 0 62.39 86.51 35.05 o 5 14 0 7.26 20.58 35.03 o 6 14 0 74.47 57.14 36.88 o 7 14 0 0.02 25.23 31.94 o 1 15 0 10.00 63.13 32.19 o 2 15 0 3.45 23.18 31.22 o 3 15 0 130.70 73.77 36.28 o 4 15 0 75.21 59.83 42.29 o 0 1 1 21779.03 20211.09 272.72 o 1 1 1 755.08 928.19 46.16 o -1 2 1 586.05 683.40 267.26 o 0 2 1 8615.91 6114.63 206.34 o 1 2 1 623.26 794.35 318.81 o 2 2 1 1003.30 1188.43 30.30 o -2 3 1 3852.61 3719.79 602.22 o -1 3 1 350.08 445.06 18.27 o 0 3 1 18515.86 16970.12 440.64 o 1 3 1 364.79 420.48 80.31 o 2 3 1 3898.52 3830.30 689.12 o 3 3 1 645.89 577.77 23.07 o -3 4 1 8057.93 8133.91 1355.03 o -2 4 1 1983.57 1898.22 347.40 o -1 4 1 2104.73 2020.86 131.01 o 0 4 1 8123.68 8469.24 357.48 o 1 4 1 2121.88 2075.02 34.87 o 2 4 1 1974.07 1991.87 430.84 o 3 4 1 8020.54 8448.94 1521.80 o 4 4 1 3312.61 3575.01 52.29 o -4 5 1 3287.92 3281.40 94.31 o -3 5 1 402.44 537.95 102.50 o -2 5 1 737.05 687.98 23.90 o -1 5 1 862.63 781.92 60.08 o 0 5 1 185.24 119.57 37.76 o 1 5 1 876.12 869.64 25.48 o 2 5 1 727.21 749.97 30.67 o 3 5 1 412.21 416.18 23.52 o 4 5 1 3262.23 3468.89 53.36 o 5 5 1 249.18 280.45 23.28 o -5 6 1 2843.86 2874.80 52.82 o -4 6 1 110.92 133.20 31.18 o -3 6 1 190.50 181.30 19.06 o -2 6 1 450.91 448.01 56.01 o -1 6 1 459.41 493.80 86.90 o 0 6 1 2.56 25.47 11.18 o 1 6 1 473.31 428.13 27.23 o 2 6 1 438.64 399.78 25.50 o 3 6 1 180.68 183.26 20.93 o 4 6 1 107.28 107.05 20.05 o 5 6 1 2880.66 2797.91 52.70 o 6 6 1 1030.27 999.96 38.33 o -6 7 1 1136.99 1170.78 44.07 o -5 7 1 394.49 398.20 35.53 o -4 7 1 279.60 256.63 25.07 o -3 7 1 1244.70 1205.49 135.14 o -2 7 1 162.90 169.32 22.62 o -1 7 1 877.98 835.45 29.91 o 0 7 1 887.28 844.14 66.69 o 1 7 1 856.93 863.65 30.92 o 2 7 1 168.26 178.68 21.40 o 3 7 1 1275.62 1304.77 111.71 o 4 7 1 271.77 286.95 46.61 o 5 7 1 396.17 428.19 30.12 o 6 7 1 1121.58 1099.22 42.02 o 7 7 1 444.93 443.95 37.91 o -7 8 1 289.96 345.68 67.42 o -6 8 1 145.18 104.01 35.77 o -5 8 1 417.74 419.36 62.18 o -4 8 1 353.65 381.07 75.83 o -3 8 1 268.28 281.07 25.90 o -2 8 1 535.93 479.74 56.90 o -1 8 1 351.87 395.94 26.27 o 0 8 1 901.33 1010.02 82.94 o 1 8 1 361.20 439.78 57.26 o 2 8 1 543.50 588.15 29.76 o 3 8 1 269.41 251.23 28.07 o 4 8 1 361.13 350.07 30.15 o 5 8 1 407.90 428.23 32.60 o 6 8 1 143.59 209.96 30.47 o 7 8 1 278.84 294.20 36.08 o 8 8 1 13.31 72.06 34.70 o -8 9 1 213.48 222.92 38.44 o -7 9 1 563.23 522.99 64.07 o -6 9 1 74.84 81.26 29.06 o -5 9 1 114.92 158.62 34.72 o -4 9 1 1564.49 1622.27 91.85 o -3 9 1 144.32 136.20 28.33 o -2 9 1 221.89 268.41 28.75 o -1 9 1 388.33 358.39 30.22 o 0 9 1 19.38 13.22 26.64 o 1 9 1 371.99 319.92 58.76 o 2 9 1 219.52 164.60 41.28 o 3 9 1 140.75 158.78 27.43 o 4 9 1 1563.45 1535.09 51.74 o 5 9 1 118.17 145.09 30.33 o 6 9 1 74.90 68.02 31.73 o 7 9 1 559.60 616.23 42.14 o 8 9 1 225.88 187.59 90.21 o 9 9 1 161.46 179.36 41.15 o -9 10 1 164.87 168.05 65.96 o -8 10 1 14.44 26.70 36.94 o -7 10 1 219.27 288.35 38.24 o -6 10 1 86.15 148.37 32.88 o -5 10 1 49.46 50.15 31.50 o -4 10 1 6.17 3.32 30.18 o -3 10 1 38.45 63.65 28.13 o -2 10 1 1408.01 1383.01 104.93 o -1 10 1 281.44 276.08 31.21 o 0 10 1 44.88 34.76 27.95 o 1 10 1 282.95 275.06 31.20 o 2 10 1 1399.73 1333.78 48.74 o 3 10 1 36.24 7.53 30.74 o 4 10 1 6.24 35.20 32.63 o 5 10 1 50.37 49.06 35.13 o 6 10 1 82.11 43.18 35.28 o 7 10 1 229.00 202.68 40.71 o 8 10 1 14.87 6.70 36.11 o 9 10 1 164.26 62.35 42.06 o 10 10 1 35.01 22.24 41.00 o -10 11 1 56.73 27.84 38.97 o -9 11 1 19.73 11.33 35.14 o -8 11 1 186.80 180.48 37.50 o -7 11 1 77.65 81.13 35.82 o -6 11 1 212.37 231.31 38.29 o -5 11 1 176.09 180.31 53.86 o -4 11 1 107.01 110.96 35.22 o -3 11 1 418.79 401.75 76.54 o -2 11 1 459.48 432.12 114.85 o -1 11 1 384.60 344.48 36.01 o 0 11 1 204.52 188.67 31.78 o 1 11 1 384.94 400.92 137.01 o 2 11 1 458.25 425.35 37.57 o 3 11 1 422.04 472.72 40.19 o 4 11 1 109.37 93.22 40.43 o 5 11 1 179.58 120.42 93.96 o 6 11 1 217.92 170.90 39.18 o 7 11 1 75.78 67.82 37.96 o 8 11 1 187.02 260.02 40.14 o 9 11 1 19.35 62.37 35.39 o 10 11 1 58.33 102.87 37.39 o 11 11 1 40.16 71.32 34.95 o -10 12 1 19.28 50.89 33.03 o -9 12 1 16.17 34.47 35.95 o -8 12 1 29.13 51.67 34.06 o -7 12 1 257.01 261.63 39.41 o -6 12 1 11.86 42.97 33.50 o -5 12 1 84.15 36.85 34.94 o -4 12 1 417.98 382.37 41.60 o -3 12 1 233.38 220.40 39.23 o -2 12 1 16.49 13.68 31.34 o -1 12 1 117.11 96.83 34.15 o 0 12 1 720.14 718.75 122.73 o 1 12 1 113.53 127.53 33.40 o 2 12 1 17.28 9.77 33.08 o 3 12 1 227.31 239.23 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39.38 61.41 55.88 o 5 14 1 114.77 113.57 34.02 o 6 14 1 78.89 79.51 39.62 o 7 14 1 16.21 36.54 33.39 o -4 15 1 64.54 62.72 32.51 o -3 15 1 39.45 16.37 31.53 o -2 15 1 20.55 44.80 32.77 o -1 15 1 93.60 64.00 34.69 o 0 15 1 35.68 54.60 23.62 o 1 15 1 92.26 55.86 34.61 o 2 15 1 18.67 29.63 31.72 o 3 15 1 38.70 53.11 32.13 o 4 15 1 65.68 60.91 33.12 o 0 1 2 5771.00 5770.40 45.70 o 1 1 2 3684.28 5062.18 59.83 o 0 2 2 54.67 692.33 369.20 o 2 2 2 22937.40 21372.86 355.73 o -2 3 2 28960.02 26723.60 607.99 o -1 3 2 24424.12 22215.00 649.42 o 1 3 2 24240.46 22000.13 364.28 o 2 3 2 29060.72 26666.66 427.37 o 3 3 2 23529.75 24019.65 599.27 o -3 4 2 525.74 476.78 24.44 o -2 4 2 766.00 816.34 61.70 o -1 4 2 1260.43 1210.15 74.03 o 0 4 2 34.22 36.54 18.35 o 1 4 2 1264.56 1235.41 58.22 o 2 4 2 777.02 818.48 42.29 o 3 4 2 510.56 408.22 77.65 o 4 4 2 990.44 1209.53 36.85 o -4 5 2 1980.71 2300.27 44.02 o -3 5 2 10458.57 10439.45 480.34 o -2 5 2 877.99 827.75 25.76 o -1 5 2 2007.11 2046.72 102.31 o 0 5 2 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165.12 182.95 30.33 o -4 8 2 2118.70 2172.56 52.30 o -3 8 2 283.15 290.87 27.81 o -2 8 2 312.77 350.31 26.64 o -1 8 2 872.82 836.68 66.80 o 0 8 2 275.73 261.15 23.99 o 1 8 2 868.96 853.81 34.33 o 2 8 2 312.52 300.20 26.65 o 3 8 2 292.87 300.56 47.26 o 4 8 2 2111.57 2225.03 53.04 o 5 8 2 165.04 165.82 28.47 o 6 8 2 499.50 465.89 35.26 o 7 8 2 1070.86 1108.79 77.81 o 8 8 2 721.16 718.40 46.30 o -8 9 2 13.82 10.09 37.47 o -7 9 2 7.23 30.12 34.10 o -6 9 2 264.02 247.81 35.18 o -5 9 2 9.25 23.50 28.58 o -4 9 2 276.00 281.61 33.65 o -3 9 2 498.31 447.77 33.67 o -2 9 2 179.96 167.56 26.21 o -1 9 2 62.98 87.53 29.99 o 0 9 2 829.22 923.78 68.45 o 1 9 2 59.57 60.48 24.86 o 2 9 2 180.90 143.55 30.77 o 3 9 2 499.39 384.13 34.19 o 4 9 2 269.06 296.27 31.86 o 5 9 2 8.86 30.39 28.52 o 6 9 2 265.50 233.86 39.32 o 7 9 2 5.98 9.49 33.43 o 8 9 2 12.54 70.11 35.31 o 9 9 2 54.92 94.44 46.51 o -9 10 2 44.66 65.63 61.35 o -8 10 2 49.61 39.22 35.61 o -7 10 2 3.67 17.59 33.17 o -6 10 2 244.61 261.95 36.28 o -5 10 2 103.47 157.74 32.03 o -4 10 2 216.28 174.96 35.34 o -3 10 2 1260.32 1346.82 156.47 o -2 10 2 280.37 291.46 33.01 o -1 10 2 556.70 572.89 37.85 o 0 10 2 815.18 782.53 49.85 o 1 10 2 561.72 504.17 56.72 o 2 10 2 272.05 288.07 33.70 o 3 10 2 1263.17 1392.90 50.35 o 4 10 2 208.67 216.33 42.94 o 5 10 2 99.90 77.02 34.91 o 6 10 2 243.51 247.04 37.25 o 7 10 2 4.37 26.67 34.97 o 8 10 2 51.67 74.51 69.09 o 9 10 2 43.70 74.74 50.03 o 10 10 2 167.26 155.86 37.86 o -10 11 2 59.98 61.98 37.04 o -9 11 2 4.50 11.01 35.69 o -8 11 2 6.65 77.60 33.32 o -7 11 2 259.51 212.64 59.92 o -6 11 2 101.49 98.28 35.29 o -5 11 2 136.60 157.70 37.60 o -4 11 2 742.41 742.53 48.75 o -3 11 2 235.00 176.69 34.45 o -2 11 2 125.02 143.82 34.40 o -1 11 2 9.48 99.27 27.51 o 0 11 2 31.90 12.03 21.44 o 1 11 2 10.05 28.14 29.66 o 2 11 2 123.76 137.77 43.19 o 3 11 2 231.41 254.86 35.31 o 4 11 2 753.28 835.64 48.16 o 5 11 2 136.79 205.53 38.49 o 6 11 2 96.74 105.60 38.47 o 7 11 2 270.52 257.01 41.24 o 8 11 2 7.13 25.89 36.58 o 9 11 2 5.13 51.33 36.29 o 10 11 2 59.36 105.62 35.99 o 11 11 2 9.51 16.27 34.73 o -10 12 2 10.80 59.56 35.14 o -9 12 2 27.40 57.72 33.38 o -8 12 2 54.49 57.93 33.16 o -7 12 2 79.29 69.45 52.66 o -6 12 2 63.80 57.83 34.25 o -5 12 2 0.47 37.79 33.68 o -4 12 2 332.57 292.81 41.52 o -3 12 2 188.40 151.78 36.51 o -2 12 2 125.73 115.90 34.94 o -1 12 2 387.34 459.48 55.57 o 0 12 2 561.01 498.35 46.30 o 1 12 2 384.40 391.61 39.57 o 2 12 2 122.48 124.17 51.17 o 3 12 2 188.77 183.08 43.40 o 4 12 2 335.06 308.00 40.58 o 5 12 2 0.86 9.11 34.96 o 6 12 2 62.68 111.56 42.23 o 7 12 2 79.29 87.40 38.13 o 8 12 2 56.57 135.95 43.73 o 9 12 2 28.14 70.27 35.07 o 10 12 2 10.00 21.40 34.27 o -8 13 2 16.72 9.02 33.91 o -7 13 2 103.25 59.03 35.47 o -6 13 2 19.30 25.49 34.37 o -5 13 2 33.17 67.03 55.66 o -4 13 2 101.56 111.31 38.53 o -3 13 2 91.52 157.52 72.42 o -2 13 2 81.03 123.68 47.22 o -1 13 2 448.68 587.94 122.10 o 0 13 2 207.30 221.27 29.94 o 1 13 2 448.07 423.22 64.99 o 2 13 2 77.66 46.51 34.60 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