#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:41:37 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199165 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/21/2242199.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_2242199 _cell_angle_alpha 90.000 _cell_angle_beta 100.409 _cell_angle_gamma 90.000 _cell_length_a 12.2268 _cell_length_b 7.0399 _cell_length_c 17.3130 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8546 _cod_data_source_file rz5211IIIsup4.hkl _cod_data_source_block III _shelx_title ' csa28.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.12 _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 76.09 146.07 14.10 o 3 0 0 7881.49 6162.49 462.06 o 4 0 0 54.48 79.51 7.22 o 5 0 0 1660.53 1599.39 74.86 o 6 0 0 257.31 378.38 47.19 o 7 0 0 2039.76 2197.29 116.58 o 8 0 0 189.48 167.20 12.09 o 9 0 0 1782.35 2009.00 107.30 o 10 0 0 6.63 5.60 1.78 o 11 0 0 1705.74 1370.31 74.49 o 12 0 0 2431.35 2607.17 113.40 o 13 0 0 593.23 689.15 46.14 o 1 1 0 5330.61 9127.73 1342.69 o 2 1 0 8861.61 8480.45 282.51 o 3 1 0 329.75 396.79 21.13 o 4 1 0 3923.02 3287.81 124.62 o 5 1 0 14.13 23.08 5.99 o 6 1 0 1883.97 1583.42 109.63 o 7 1 0 5226.39 4581.89 153.81 o 8 1 0 2906.27 2903.37 97.07 o 9 1 0 2388.16 2520.98 71.45 o 10 1 0 72.67 84.02 6.22 o 11 1 0 34.57 33.53 3.59 o 12 1 0 8.67 9.67 1.37 o 13 1 0 115.38 135.48 5.25 o 0 2 0 29121.99 39156.85 2910.94 o 1 2 0 9060.03 18046.77 950.54 o 2 2 0 5867.41 7796.65 409.66 o 3 2 0 1268.99 2016.14 109.52 o 4 2 0 843.34 917.50 47.53 o 5 2 0 821.46 880.17 40.72 o 6 2 0 459.44 484.99 14.70 o 7 2 0 224.07 245.73 8.33 o 8 2 0 115.78 119.93 4.65 o 9 2 0 280.65 300.80 11.10 o 10 2 0 183.81 167.70 14.61 o 11 2 0 56.53 48.52 3.74 o 12 2 0 65.80 82.73 3.81 o 13 2 0 80.26 94.00 4.30 o 1 3 0 873.25 1206.19 70.80 o 2 3 0 69.59 96.76 12.09 o 3 3 0 634.21 617.81 43.37 o 4 3 0 938.12 994.37 26.07 o 5 3 0 721.63 802.63 24.32 o 6 3 0 69.28 68.32 2.94 o 7 3 0 206.08 244.51 8.44 o 8 3 0 463.99 467.10 28.71 o 9 3 0 230.43 239.34 11.95 o 10 3 0 0.14 0.73 0.77 o 11 3 0 417.17 420.39 14.04 o 12 3 0 126.39 107.44 4.86 o 13 3 0 92.19 85.56 5.11 o 0 4 0 2091.27 2207.22 156.04 o 1 4 0 181.44 210.45 7.06 o 2 4 0 5816.03 5473.70 150.24 o 3 4 0 1675.09 1766.73 44.65 o 4 4 0 22.11 40.27 1.92 o 5 4 0 4.36 3.69 0.82 o 6 4 0 75.04 75.87 3.07 o 7 4 0 500.48 414.43 30.77 o 8 4 0 291.51 249.35 13.57 o 9 4 0 184.76 179.70 8.17 o 10 4 0 66.39 72.94 3.19 o 11 4 0 497.29 522.97 16.83 o 12 4 0 1034.92 992.85 54.00 o 1 5 0 295.76 367.57 10.93 o 2 5 0 75.28 91.64 3.24 o 3 5 0 41.03 59.13 2.39 o 4 5 0 1043.66 1193.57 34.30 o 5 5 0 1332.63 1503.49 50.92 o 6 5 0 685.23 688.11 33.93 o 7 5 0 1322.11 867.46 38.81 o 8 5 0 467.99 397.95 22.00 o 9 5 0 1744.98 1793.44 55.29 o 10 5 0 439.00 443.77 14.49 o 11 5 0 3.21 4.63 1.59 o 0 6 0 5251.97 5502.45 289.76 o 1 6 0 312.63 393.77 16.00 o 2 6 0 321.35 322.17 11.83 o 3 6 0 4075.10 4348.44 132.09 o 4 6 0 994.14 1060.30 33.17 o 5 6 0 3.88 7.32 1.15 o 6 6 0 100.97 107.08 4.82 o 7 6 0 11.58 13.21 2.01 o 8 6 0 414.30 428.34 15.34 o 9 6 0 7.93 9.98 1.28 o 1 7 0 319.11 335.29 13.80 o 2 7 0 320.45 310.20 12.77 o 3 7 0 923.14 953.66 42.20 o 4 7 0 887.81 865.68 33.09 o 5 7 0 16.37 22.69 2.67 o 6 7 0 195.54 167.10 7.09 o 7 7 0 748.55 678.58 49.93 o 0 8 0 285.93 235.16 19.38 o 1 8 0 247.95 231.98 30.74 o 2 8 0 6.05 2.74 2.74 o -14 1 1 8.91 9.79 2.34 o -13 1 1 2.73 4.26 0.98 o -12 1 1 201.42 228.97 9.14 o -11 1 1 192.78 171.04 14.97 o -10 1 1 1244.40 1331.44 50.61 o -9 1 1 2279.37 2354.37 72.13 o -8 1 1 1573.14 1608.39 63.62 o -7 1 1 8.26 11.46 1.43 o -6 1 1 3947.05 2880.23 185.67 o -5 1 1 901.32 1011.13 49.45 o -4 1 1 174.05 169.39 9.03 o -3 1 1 852.40 887.05 55.95 o -2 1 1 7558.73 7729.60 286.93 o -1 1 1 3459.56 3631.29 191.59 o 0 1 1 51.01 55.61 5.09 o 1 1 1 8.79 7.61 1.62 o 2 1 1 1455.08 1883.77 99.55 o 3 1 1 2534.36 2003.96 112.95 o 4 1 1 65.99 73.51 5.09 o 5 1 1 896.92 905.12 31.97 o 6 1 1 636.78 537.18 27.47 o 7 1 1 31.25 25.04 1.56 o 8 1 1 12.85 17.16 1.70 o 9 1 1 9.72 12.68 1.50 o 10 1 1 117.16 85.52 5.72 o 11 1 1 0.25 1.31 1.01 o 12 1 1 531.90 593.73 17.80 o 13 1 1 30.59 42.82 2.42 o -13 2 1 998.34 1015.33 31.65 o -12 2 1 20.48 23.03 3.05 o -11 2 1 625.70 499.61 31.00 o -10 2 1 615.79 633.50 22.31 o -9 2 1 2075.87 2149.89 81.51 o -8 2 1 742.27 765.61 24.14 o -7 2 1 74.23 84.12 3.16 o -6 2 1 11.04 6.92 1.32 o -5 2 1 655.74 633.70 30.77 o -4 2 1 3895.60 3532.29 195.32 o -3 2 1 316.43 319.61 22.38 o -2 2 1 19090.90 22790.47 1692.76 o -1 2 1 29971.23 28087.63 1473.83 o 0 2 1 125.37 167.81 13.15 o 1 2 1 4375.00 4975.45 216.98 o 2 2 1 808.00 1254.93 65.84 o 3 2 1 2671.84 3502.15 316.97 o 4 2 1 147.06 148.56 12.95 o 5 2 1 42.15 16.91 5.43 o 6 2 1 156.73 217.67 7.36 o 7 2 1 32.16 43.21 2.23 o 8 2 1 896.74 973.60 28.12 o 9 2 1 804.58 827.83 31.96 o 10 2 1 5379.29 4923.37 290.86 o 11 2 1 921.24 612.98 28.41 o 12 2 1 91.06 106.54 4.86 o 13 2 1 1541.42 1625.81 61.43 o -13 3 1 31.71 26.77 2.14 o -12 3 1 141.65 138.37 5.33 o -11 3 1 2175.84 2263.02 71.74 o -10 3 1 1383.18 1329.30 47.23 o -9 3 1 2048.36 1949.00 73.42 o -8 3 1 4427.12 4259.48 141.98 o -7 3 1 755.97 862.43 27.07 o -6 3 1 648.28 645.04 16.59 o -5 3 1 1001.15 1095.68 24.49 o -4 3 1 476.25 576.95 17.79 o -3 3 1 1871.92 2290.49 267.23 o -2 3 1 2246.64 3033.40 293.10 o -1 3 1 154.54 501.54 37.86 o 0 3 1 888.89 1499.37 70.77 o 1 3 1 809.77 861.20 61.50 o 2 3 1 2394.30 821.12 70.49 o 3 3 1 3841.40 2979.45 221.43 o 4 3 1 4422.70 4119.10 127.00 o 5 3 1 2601.26 2374.64 64.03 o 6 3 1 7056.57 6017.80 201.50 o 7 3 1 406.76 422.15 15.23 o 8 3 1 288.79 256.00 15.36 o 9 3 1 0.84 5.66 1.05 o 10 3 1 2.27 7.22 1.36 o 11 3 1 3.96 9.34 1.31 o 12 3 1 620.51 670.32 23.40 o -12 4 1 108.15 119.86 5.11 o -11 4 1 20.50 21.92 1.98 o -10 4 1 73.77 75.36 3.44 o -9 4 1 1561.61 1637.15 71.37 o -8 4 1 1356.40 1321.14 80.85 o -7 4 1 619.91 455.14 28.15 o -6 4 1 220.00 277.12 9.43 o -5 4 1 1620.77 1805.29 51.36 o -4 4 1 1038.47 1050.04 28.28 o -3 4 1 17.69 34.25 1.64 o -2 4 1 8781.07 8416.47 235.52 o -1 4 1 11440.38 9389.36 348.10 o 0 4 1 569.19 595.70 22.86 o 1 4 1 2.62 7.50 1.31 o 2 4 1 1138.40 1199.68 32.93 o 3 4 1 99.05 121.40 4.17 o 4 4 1 101.29 107.52 4.13 o 5 4 1 213.78 240.87 8.30 o 6 4 1 725.52 701.77 27.77 o 7 4 1 35.53 31.04 3.44 o 8 4 1 6.66 4.97 1.19 o 9 4 1 702.93 673.75 23.78 o 10 4 1 2581.45 2814.28 86.05 o 11 4 1 1127.98 1227.68 41.75 o 12 4 1 3.38 4.71 1.32 o -11 5 1 236.28 218.39 9.30 o -10 5 1 103.58 100.80 4.17 o -9 5 1 839.83 943.32 36.27 o -8 5 1 12.48 10.53 1.47 o -7 5 1 578.54 444.58 20.72 o -6 5 1 12.46 10.94 1.66 o -5 5 1 136.61 171.91 6.96 o -4 5 1 611.32 772.56 22.62 o -3 5 1 50.20 61.31 2.47 o -2 5 1 1156.74 1301.65 34.91 o -1 5 1 1568.42 1628.67 46.33 o 0 5 1 132.08 137.27 5.56 o 1 5 1 1787.56 2013.41 63.47 o 2 5 1 2211.27 2442.97 69.19 o 3 5 1 328.42 377.83 11.50 o 4 5 1 45.04 40.47 2.74 o 5 5 1 184.69 183.32 8.21 o 6 5 1 1514.16 988.44 68.91 o 7 5 1 13.76 15.02 1.87 o 8 5 1 36.92 51.53 3.01 o 9 5 1 154.55 173.03 6.46 o 10 5 1 1.82 5.26 1.03 o -9 6 1 55.67 60.58 2.90 o -8 6 1 14.39 20.79 2.03 o -7 6 1 281.22 287.34 10.67 o -6 6 1 10.98 12.36 1.71 o -5 6 1 134.99 164.53 6.12 o -4 6 1 486.44 588.03 19.08 o -3 6 1 44.92 52.48 2.93 o -2 6 1 323.64 365.39 13.27 o -1 6 1 71.72 78.20 4.25 o 0 6 1 1540.64 1670.08 63.29 o 1 6 1 1324.88 1427.46 54.04 o 2 6 1 413.06 389.53 14.01 o 3 6 1 1995.57 2091.83 65.64 o 4 6 1 120.84 108.49 4.88 o 5 6 1 16.77 21.70 1.78 o 6 6 1 1.21 4.45 1.13 o 7 6 1 288.89 319.01 11.87 o 8 6 1 98.42 102.79 5.07 o 9 6 1 68.76 91.05 4.01 o -7 7 1 33.37 29.94 2.54 o -6 7 1 244.88 238.63 9.79 o -5 7 1 15.08 15.99 1.84 o -4 7 1 215.19 205.36 8.75 o -3 7 1 419.58 423.23 15.06 o -2 7 1 195.43 212.23 9.20 o -1 7 1 21.63 20.40 2.03 o 0 7 1 5.63 6.70 1.31 o 1 7 1 1.79 4.11 1.17 o 2 7 1 641.70 641.66 24.91 o 3 7 1 141.69 162.48 7.29 o 4 7 1 382.31 376.72 15.07 o 5 7 1 382.25 377.60 13.41 o 6 7 1 303.14 258.94 10.57 o 7 7 1 160.04 158.99 13.71 o -1 8 1 1497.12 1205.41 64.38 o 0 8 1 48.68 42.72 3.88 o 1 8 1 245.95 224.56 13.15 o 2 8 1 145.41 121.01 11.36 o -14 0 2 90.46 114.47 6.24 o -13 0 2 190.31 220.95 20.56 o -12 0 2 884.94 927.92 41.60 o -10 0 2 1086.28 1045.77 56.48 o -9 0 2 240.07 287.90 16.82 o -8 0 2 305.53 289.54 16.46 o -7 0 2 23.94 20.67 2.91 o -6 0 2 2886.22 4259.09 323.82 o -5 0 2 9937.20 6886.67 1030.61 o -4 0 2 1440.25 1218.96 70.54 o -3 0 2 10105.24 16111.09 1197.81 o -2 0 2 112.77 177.40 16.06 o 1 0 2 2040.98 1383.43 60.66 o 2 0 2 1933.78 1284.75 99.08 o 3 0 2 1083.54 703.64 50.48 o 4 0 2 417.37 361.12 29.52 o 5 0 2 9.64 20.81 7.46 o 6 0 2 600.64 860.64 37.57 o 7 0 2 30.58 22.81 2.79 o 8 0 2 2999.74 3092.90 158.77 o 9 0 2 10028.31 10184.85 436.09 o 10 0 2 7439.49 7798.59 334.82 o 11 0 2 11.63 24.99 2.98 o 12 0 2 58.15 69.95 4.80 o 13 0 2 17.71 17.14 1.85 o -14 1 2 38.08 30.48 2.34 o -13 1 2 1137.39 1244.09 38.74 o -12 1 2 2615.94 2759.48 103.90 o -11 1 2 0.29 5.56 1.21 o -10 1 2 1561.05 1678.53 73.63 o -9 1 2 481.80 534.72 27.94 o -8 1 2 357.48 365.60 17.79 o -7 1 2 1199.14 1218.77 45.77 o -6 1 2 797.67 525.94 37.38 o -5 1 2 844.55 630.71 29.61 o -4 1 2 1157.05 927.89 45.47 o -3 1 2 6607.33 6539.99 245.35 o -2 1 2 97.02 172.64 8.44 o -1 1 2 439.71 556.63 21.73 o 0 1 2 1588.52 1865.71 57.14 o 1 1 2 13859.81 13231.75 489.46 o 2 1 2 12793.09 10431.55 385.79 o 3 1 2 550.49 620.24 30.13 o 4 1 2 5006.96 4156.67 149.55 o 5 1 2 3558.99 3445.56 109.55 o 6 1 2 986.03 1046.97 32.13 o 7 1 2 17.94 18.78 1.28 o 8 1 2 1388.50 1493.52 42.71 o 9 1 2 683.68 726.30 25.57 o 10 1 2 218.04 243.46 11.47 o 11 1 2 1503.43 1641.77 55.94 o 12 1 2 499.28 518.38 15.64 o 13 1 2 469.43 435.06 14.09 o -13 2 2 1.39 5.73 1.10 o -12 2 2 46.17 49.21 3.00 o -11 2 2 44.59 45.04 2.90 o -10 2 2 612.37 673.29 26.43 o -9 2 2 1642.55 1643.55 50.57 o -8 2 2 221.10 254.11 8.68 o -7 2 2 1083.13 1281.54 36.43 o -6 2 2 2031.17 1766.78 47.53 o -5 2 2 3818.10 3300.75 149.00 o -4 2 2 447.77 543.82 28.82 o -3 2 2 3831.14 4641.47 292.71 o -2 2 2 1754.01 2512.93 110.49 o -1 2 2 3684.51 4643.79 173.37 o 0 2 2 2506.97 3440.39 152.39 o 1 2 2 96.99 180.32 8.22 o 2 2 2 1442.05 2020.23 88.17 o 3 2 2 214.36 257.88 14.66 o 4 2 2 352.41 309.83 17.51 o 5 2 2 36.66 26.11 1.65 o 6 2 2 470.06 486.61 15.34 o 7 2 2 326.56 382.59 14.13 o 8 2 2 4803.57 4743.35 133.37 o 9 2 2 4464.28 4012.38 190.30 o 10 2 2 1167.81 752.81 34.52 o 11 2 2 148.94 179.68 8.34 o 12 2 2 6.54 7.98 1.46 o 13 2 2 97.89 90.17 4.60 o -13 3 2 0.76 1.46 0.95 o -12 3 2 18.86 16.83 1.63 o -11 3 2 229.15 235.69 8.47 o -10 3 2 104.05 132.39 5.74 o -9 3 2 25.01 21.90 2.16 o -8 3 2 609.53 662.79 23.18 o -7 3 2 528.96 540.26 15.02 o -6 3 2 659.42 623.92 15.24 o -5 3 2 130.17 155.42 4.30 o -4 3 2 493.38 546.03 14.68 o -3 3 2 270.49 279.41 18.40 o -2 3 2 407.19 597.26 30.55 o -1 3 2 114.97 181.17 10.79 o 0 3 2 2476.81 3230.40 140.00 o 1 3 2 270.00 377.46 17.86 o 2 3 2 6.84 1.07 4.96 o 3 3 2 759.90 692.71 36.28 o 4 3 2 907.07 841.14 27.87 o 5 3 2 54.00 51.59 2.23 o 6 3 2 587.23 579.06 20.38 o 7 3 2 455.37 570.90 20.27 o 8 3 2 203.29 181.31 13.38 o 9 3 2 62.03 67.38 3.05 o 10 3 2 94.42 100.00 4.34 o 11 3 2 7.79 7.25 1.24 o 12 3 2 11.74 15.45 1.82 o -12 4 2 667.70 657.87 25.55 o -11 4 2 42.12 38.78 2.11 o -10 4 2 211.83 209.06 8.16 o -9 4 2 40.83 31.07 2.59 o -8 4 2 689.91 508.71 41.83 o -7 4 2 361.36 389.10 15.52 o -6 4 2 8.44 13.18 1.45 o -5 4 2 764.79 777.90 19.98 o -4 4 2 248.83 320.22 8.17 o -3 4 2 6426.90 6120.26 137.23 o -2 4 2 1024.46 1014.66 27.15 o -1 4 2 43.84 77.42 3.30 o 0 4 2 156.02 143.76 5.57 o 1 4 2 342.65 346.95 10.64 o 2 4 2 2613.74 2668.58 71.40 o 3 4 2 239.72 257.51 8.63 o 4 4 2 22.19 30.18 1.79 o 5 4 2 392.42 411.86 13.42 o 6 4 2 12.66 15.34 2.49 o 7 4 2 733.02 355.02 26.89 o 8 4 2 170.15 129.90 6.43 o 9 4 2 411.52 418.54 18.07 o 10 4 2 98.61 104.24 4.38 o 11 4 2 1286.17 1340.94 45.36 o -11 5 2 3.55 4.91 1.19 o -10 5 2 505.60 530.04 18.66 o -9 5 2 252.08 324.83 13.36 o -8 5 2 128.14 160.20 7.33 o -7 5 2 599.45 659.64 25.80 o -6 5 2 1636.21 1755.26 59.44 o -5 5 2 14.95 27.18 1.80 o -4 5 2 105.52 121.91 4.38 o -3 5 2 3278.24 3517.98 99.11 o -2 5 2 1.44 6.58 0.95 o -1 5 2 116.86 136.90 5.06 o 0 5 2 411.48 458.34 15.75 o 1 5 2 224.78 240.11 7.49 o 2 5 2 1292.00 1427.89 44.02 o 3 5 2 27.07 36.28 2.36 o 4 5 2 1750.80 2126.97 80.23 o 5 5 2 1696.22 1710.86 64.62 o 6 5 2 916.34 695.71 31.57 o 7 5 2 3.49 6.55 2.34 o 8 5 2 314.56 359.36 12.17 o 9 5 2 331.51 387.26 12.86 o 10 5 2 103.86 103.18 4.13 o -9 6 2 1305.64 1225.68 41.68 o -8 6 2 310.91 310.62 14.69 o -7 6 2 138.74 154.60 6.99 o -6 6 2 146.37 158.28 6.44 o -5 6 2 507.09 555.45 19.47 o -4 6 2 11.04 15.02 1.34 o -3 6 2 6381.51 6778.82 225.48 o -2 6 2 2795.96 2994.60 100.16 o -1 6 2 176.18 184.90 10.91 o 0 6 2 37.61 42.50 2.69 o 1 6 2 734.34 846.46 37.68 o 2 6 2 1169.14 1338.98 50.76 o 3 6 2 248.22 287.35 10.81 o 4 6 2 3.90 9.29 1.91 o 5 6 2 476.85 568.81 22.56 o 6 6 2 719.13 819.93 25.95 o 7 6 2 842.83 928.00 31.87 o 8 6 2 961.31 946.82 32.43 o 9 6 2 1478.91 1432.31 54.23 o -7 7 2 5.88 2.82 1.18 o -6 7 2 1.42 3.20 1.08 o -5 7 2 22.00 23.93 1.99 o -4 7 2 158.32 169.18 7.38 o -3 7 2 660.39 691.12 23.81 o -2 7 2 912.49 964.80 36.91 o -1 7 2 295.07 315.44 11.63 o 0 7 2 75.29 78.05 3.78 o 1 7 2 1359.42 1425.66 48.16 o 2 7 2 57.71 71.01 3.89 o 3 7 2 130.24 180.57 9.27 o 4 7 2 681.43 641.95 24.81 o 5 7 2 378.78 357.36 13.97 o 6 7 2 37.71 39.82 2.51 o -2 8 2 435.68 305.81 26.63 o -1 8 2 1055.02 904.14 68.92 o 0 8 2 296.95 255.85 15.35 o 1 8 2 0.18 0.25 1.36 o 2 8 2 20.11 15.66 3.52 o -14 1 3 208.54 201.77 10.02 o -13 1 3 651.52 731.36 25.43 o -12 1 3 120.32 121.82 6.12 o -11 1 3 34.95 39.42 3.28 o -10 1 3 167.88 119.28 8.58 o -9 1 3 16.68 16.38 1.85 o -8 1 3 9.26 15.02 1.72 o -7 1 3 431.70 398.79 17.25 o -6 1 3 1.69 4.22 2.64 o -5 1 3 14.92 18.55 4.50 o -4 1 3 1796.25 1863.30 84.47 o -3 1 3 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