#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:07:28 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181906 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/06/2240638.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2240638 _cell_angle_alpha 90.000 _cell_angle_beta 114.691 _cell_angle_gamma 90.000 _cell_length_a 13.4924 _cell_length_b 10.2791 _cell_length_c 12.6977 _exptl_crystal_F_000 1076.00 _reflns_d_resolution_high 0.6898 _cod_data_source_file cq2015Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kawav38_ff in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 372.88 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 34.86 136.64 31.27 o 3 0 0 11920.91 11626.06 231.05 o 4 0 0 72623.98 66055.52 860.15 o 5 0 0 43328.28 40653.14 801.10 o 6 0 0 7125.86 6764.30 236.91 o 7 0 0 6245.23 6753.78 252.22 o 8 0 0 25303.35 24541.71 488.43 o 9 0 0 23580.06 23458.08 765.72 o 10 0 0 10709.74 10768.23 361.58 o 11 0 0 17.91 39.34 108.18 o 12 0 0 6339.05 7095.20 436.92 o 13 0 0 23485.03 24725.55 811.63 o 14 0 0 16127.80 16426.84 1056.91 o 15 0 0 940.50 1163.34 408.71 o 16 0 0 1196.49 1715.14 489.30 o 17 0 0 8512.23 11025.83 996.24 o 1 1 0 54681.98 55905.20 1609.08 o 2 1 0 41508.56 43021.14 2814.23 o 3 1 0 51517.92 50106.45 3474.75 o 4 1 0 6759.47 6556.57 152.45 o 5 1 0 5960.15 5700.28 145.27 o 6 1 0 47107.43 44603.04 890.17 o 7 1 0 27707.45 26393.43 346.88 o 8 1 0 10641.96 10691.09 265.57 o 9 1 0 13.69 45.39 54.37 o 10 1 0 7806.74 7977.45 253.63 o 11 1 0 16035.95 15887.37 504.27 o 12 1 0 11203.83 11964.92 393.67 o 13 1 0 855.43 1093.39 202.97 o 14 1 0 3975.14 4186.04 338.01 o 15 1 0 10629.89 12362.76 769.00 o 16 1 0 10391.21 11812.55 976.78 o 17 1 0 1830.99 2540.17 598.32 o 0 2 0 3723.48 3714.84 129.02 o 1 2 0 9887.47 10071.49 238.63 o 2 2 0 2648.25 2919.02 137.68 o 3 2 0 8330.44 8834.22 525.59 o 4 2 0 11713.49 12003.95 737.63 o 5 2 0 18191.36 17971.21 752.73 o 6 2 0 3125.27 2841.22 141.35 o 7 2 0 2554.06 2505.19 150.18 o 8 2 0 4076.85 4068.35 176.60 o 9 2 0 7922.25 7936.47 249.20 o 10 2 0 5487.81 5483.23 291.70 o 11 2 0 212.18 303.50 114.49 o 12 2 0 4134.56 4541.24 539.71 o 13 2 0 4632.42 4948.73 411.42 o 14 2 0 1843.62 2210.64 337.09 o 15 2 0 432.70 480.32 220.19 o 16 2 0 253.68 336.95 336.19 o 1 3 0 609.97 627.10 55.67 o 2 3 0 577.13 696.98 60.06 o 3 3 0 25.10 61.91 34.93 o 4 3 0 1934.39 1959.39 107.83 o 5 3 0 2413.53 2666.57 251.89 o 6 3 0 509.70 685.23 98.94 o 7 3 0 37.67 63.58 61.75 o 8 3 0 333.63 304.59 82.36 o 9 3 0 425.88 411.80 96.55 o 10 3 0 1.11 70.58 88.09 o 11 3 0 101.46 99.34 141.00 o 12 3 0 99.12 179.85 153.77 o 13 3 0 60.47 -17.89 184.44 o 14 3 0 109.35 233.29 177.34 o 15 3 0 25.96 155.53 193.31 o 16 3 0 3.58 -28.11 177.95 o 0 4 0 14425.84 15165.88 549.21 o 1 4 0 5575.32 5411.91 200.29 o 2 4 0 1095.55 1076.27 80.15 o 3 4 0 14117.19 15617.35 708.33 o 4 4 0 15619.38 16864.90 874.86 o 5 4 0 3299.78 3074.78 292.77 o 6 4 0 300.91 236.33 72.15 o 7 4 0 1442.77 1522.47 146.64 o 8 4 0 6531.44 6220.39 444.22 o 9 4 0 5594.53 4904.78 282.93 o 10 4 0 6469.35 5924.50 697.91 o 11 4 0 604.24 383.53 185.75 o 12 4 0 2487.00 2812.42 363.68 o 13 4 0 3366.08 2943.19 382.11 o 14 4 0 3369.02 4093.50 447.83 o 15 4 0 445.00 503.94 350.33 o 16 4 0 233.10 132.81 199.06 o 17 4 0 1591.87 1828.87 518.19 o 1 5 0 21933.64 21088.85 868.07 o 2 5 0 66224.27 63663.54 4803.86 o 3 5 0 32329.86 34179.77 1073.56 o 4 5 0 2552.95 2564.81 135.85 o 5 5 0 10757.19 11685.48 1106.10 o 6 5 0 23852.53 26004.69 2391.13 o 7 5 0 13259.35 13653.16 1555.59 o 8 5 0 8485.71 9111.66 785.58 o 9 5 0 930.91 1111.09 232.11 o 10 5 0 7820.37 7245.54 477.21 o 11 5 0 10436.45 9923.50 574.65 o 12 5 0 8459.83 8088.87 543.38 o 13 5 0 1596.02 1389.65 307.45 o 14 5 0 3291.89 3679.56 443.87 o 15 5 0 7924.36 9246.71 641.70 o 16 5 0 7262.58 7394.40 799.33 o 0 6 0 42602.86 43329.96 661.57 o 1 6 0 37534.98 37870.16 879.18 o 2 6 0 958.01 1077.79 89.62 o 3 6 0 13589.34 13747.12 833.32 o 4 6 0 32319.16 30352.43 2699.81 o 5 6 0 43355.62 46562.39 2525.08 o 6 6 0 5785.90 5998.08 390.74 o 7 6 0 192.54 261.25 129.37 o 8 6 0 21289.06 20203.70 711.28 o 9 6 0 35451.16 28689.52 3754.98 o 10 6 0 6726.88 6095.54 454.19 o 11 6 0 188.27 -20.44 154.18 o 12 6 0 6189.98 5536.81 474.82 o 13 6 0 16057.55 15721.02 796.57 o 14 6 0 10537.23 10806.45 687.06 o 15 6 0 1574.54 1703.42 368.46 o 1 7 0 6518.13 6520.18 200.79 o 2 7 0 29481.56 29691.27 567.94 o 3 7 0 20392.18 21372.81 748.22 o 4 7 0 2567.01 2745.02 166.78 o 5 7 0 4091.80 4258.83 227.08 o 6 7 0 25318.06 22392.65 690.97 o 7 7 0 38422.76 34678.72 1464.79 o 8 7 0 7934.61 7646.69 668.57 o 9 7 0 384.04 595.44 207.60 o 10 7 0 6391.56 5783.23 464.71 o 11 7 0 18401.40 17120.35 786.19 o 12 7 0 6277.11 5868.49 505.00 o 13 7 0 221.82 136.30 198.09 o 14 7 0 3035.95 3549.83 481.99 o 0 8 0 9464.94 9842.10 391.00 o 1 8 0 12446.46 12775.73 298.57 o 2 8 0 1620.64 1728.42 159.66 o 3 8 0 1863.63 1980.22 138.85 o 4 8 0 4406.83 4570.01 431.09 o 5 8 0 5644.53 5554.53 398.91 o 6 8 0 1662.66 1781.28 260.79 o 7 8 0 1007.09 814.35 206.89 o 8 8 0 4363.80 4347.12 391.35 o 9 8 0 2409.06 2168.92 330.43 o 10 8 0 3529.34 3020.80 401.07 o 11 8 0 149.57 104.18 164.03 o 12 8 0 3612.64 3266.10 447.45 o 13 8 0 3392.59 3529.97 525.11 o 14 8 0 1803.82 1341.39 483.52 o 1 9 0 7.80 68.86 61.32 o 2 9 0 80.57 56.45 62.04 o 3 9 0 62.36 100.95 66.07 o 4 9 0 289.55 274.60 105.36 o 5 9 0 241.96 197.43 143.13 o 6 9 0 490.65 579.74 186.23 o 7 9 0 7.98 8.97 126.21 o 8 9 0 59.74 53.93 156.37 o 9 9 0 115.38 158.12 173.33 o 10 9 0 218.46 111.43 279.55 o 11 9 0 58.26 -58.34 166.46 o 12 9 0 20.83 -67.75 183.08 o 13 9 0 154.74 157.84 233.26 o 0 10 0 6344.97 6837.34 369.03 o 1 10 0 4769.72 4921.46 223.08 o 2 10 0 124.85 213.08 85.52 o 3 10 0 3867.84 3983.84 259.30 o 4 10 0 6700.32 6718.38 332.96 o 5 10 0 5933.88 6185.56 334.45 o 6 10 0 251.01 173.76 118.73 o 7 10 0 357.19 245.02 174.80 o 8 10 0 2685.46 2663.62 373.69 o 9 10 0 4408.95 4002.18 458.14 o 10 10 0 2858.52 2669.40 419.66 o 11 10 0 77.38 120.58 217.48 o 12 10 0 2026.40 1858.67 542.21 o 1 11 0 7667.67 8019.94 355.83 o 2 11 0 11287.12 11456.17 427.04 o 3 11 0 15783.63 16489.19 520.51 o 4 11 0 2577.64 2657.08 251.63 o 5 11 0 3210.60 3322.86 287.40 o 6 11 0 12674.91 12693.52 507.96 o 7 11 0 14846.41 14365.56 608.92 o 8 11 0 3870.40 4014.45 354.59 o 9 11 0 221.93 -43.22 183.23 o 10 11 0 5633.99 4738.05 927.44 o 0 12 0 20237.95 21028.97 1043.07 o 1 12 0 7583.93 8130.21 382.46 o 2 12 0 206.07 266.80 137.48 o 3 12 0 4127.10 4603.75 321.29 o 4 12 0 11614.34 12513.21 606.44 o 5 12 0 11173.43 11123.12 489.27 o 6 12 0 4008.80 4078.47 345.98 o 7 12 0 953.77 773.66 217.05 o 8 12 0 11371.27 11475.94 709.41 o 9 12 0 14163.46 13348.46 929.18 o 1 13 0 3516.84 3677.89 383.70 o 2 13 0 14138.82 13882.19 667.50 o 3 13 0 8658.36 9013.26 452.19 o 4 13 0 69.44 -28.25 139.78 o 5 13 0 2063.63 2130.14 288.50 o 6 13 0 8794.30 9208.77 627.47 o 7 13 0 8195.67 8384.79 629.33 o 0 14 0 1901.89 2758.21 542.97 o 1 14 0 2298.87 2671.63 377.66 o 2 14 0 955.47 738.44 245.24 o 3 14 0 888.88 1166.69 295.86 o 4 14 0 3053.17 4052.01 668.87 o 5 14 0 1700.03 2380.82 578.10 o -17 1 1 2378.12 3696.06 655.04 o -16 1 1 94.27 -85.76 227.92 o -15 1 1 1446.82 1914.75 341.93 o -14 1 1 5140.73 6018.17 365.75 o -13 1 1 4189.32 4508.44 307.87 o -12 1 1 2410.50 2497.12 202.84 o -11 1 1 27.81 23.07 59.10 o -10 1 1 1837.68 1763.25 126.66 o -9 1 1 5945.23 5945.63 219.56 o -8 1 1 8458.54 8235.83 209.58 o -7 1 1 956.14 1057.00 93.51 o -6 1 1 2012.18 1827.03 98.21 o -5 1 1 13288.13 12663.24 282.53 o -4 1 1 25679.26 25584.54 723.04 o -3 1 1 2368.17 2471.68 79.29 o -2 1 1 683.33 756.60 48.68 o -1 1 1 8388.58 7855.16 707.61 o 0 1 1 19572.04 17095.23 382.93 o 1 1 1 11505.17 11646.46 1226.22 o 2 1 1 149.49 169.09 41.83 o 3 1 1 5699.12 5851.89 215.67 o 4 1 1 16125.40 15690.01 434.74 o 5 1 1 6903.41 6986.83 204.87 o 6 1 1 13452.73 13671.20 324.97 o 7 1 1 2392.43 2437.01 134.80 o 8 1 1 13009.07 13058.39 290.62 o 9 1 1 6078.93 5776.63 262.19 o 10 1 1 1188.68 1217.18 157.59 o 11 1 1 1384.64 1484.01 175.19 o 12 1 1 1942.72 2324.90 216.08 o 13 1 1 4647.11 5400.70 451.35 o 14 1 1 4788.21 5582.65 447.33 o 15 1 1 126.93 180.03 298.93 o 16 1 1 578.76 736.23 404.91 o -17 2 1 1887.54 2121.87 553.47 o -16 2 1 7901.40 10199.28 913.98 o -15 2 1 7432.60 8672.56 550.51 o -14 2 1 433.87 602.72 210.30 o -13 2 1 1033.24 1328.30 259.24 o -12 2 1 13167.84 14337.99 622.80 o -11 2 1 21460.18 21514.67 1320.79 o -10 2 1 11896.97 12059.19 309.74 o -9 2 1 11.83 93.20 84.13 o -8 2 1 21735.91 20614.47 642.10 o -7 2 1 39608.63 38056.45 874.40 o -6 2 1 19677.26 18755.77 488.23 o -5 2 1 2386.32 2381.83 121.73 o -4 2 1 19717.77 18938.19 273.89 o -3 2 1 53783.93 57384.81 3168.39 o -2 2 1 118320.17 117074.33 3884.22 o -1 2 1 14247.75 12894.20 1428.83 o 0 2 1 100.45 115.22 25.88 o 1 2 1 31804.88 31995.99 1271.67 o 2 2 1 73770.23 74432.98 4593.00 o 3 2 1 19329.28 19426.78 1376.52 o 4 2 1 9.08 20.03 40.15 o 5 2 1 15590.07 15409.38 1090.45 o 6 2 1 26795.67 25933.95 1120.87 o 7 2 1 25284.52 23976.00 445.25 o 8 2 1 3443.07 3099.07 175.48 o 9 2 1 1056.05 1102.98 163.86 o 10 2 1 16385.82 17049.81 573.17 o 11 2 1 18504.04 19645.64 953.14 o 12 2 1 6018.68 6251.46 451.60 o 13 2 1 23.88 51.62 144.92 o 14 2 1 4116.01 5033.24 450.62 o 15 2 1 10714.04 12627.75 681.53 o 16 2 1 5792.33 6917.11 805.87 o -17 3 1 5603.58 6895.67 818.19 o -16 3 1 831.56 1132.95 289.00 o -15 3 1 3710.08 4297.42 852.93 o -14 3 1 14060.81 14252.43 988.86 o -13 3 1 11748.15 12120.20 621.15 o -12 3 1 4063.88 4022.39 385.05 o -11 3 1 4152.45 4131.42 369.62 o -10 3 1 30821.89 29962.17 656.93 o -9 3 1 30897.53 29820.03 995.59 o -8 3 1 19336.10 19440.45 730.69 o -7 3 1 328.43 394.43 83.18 o -6 3 1 28325.46 27790.80 821.52 o -5 3 1 79262.56 82700.20 3667.97 o -4 3 1 97032.77 104679.56 5959.70 o -3 3 1 13432.11 15183.03 1330.60 o -2 3 1 16400.35 17296.51 359.20 o -1 3 1 73343.02 72256.95 4097.06 o 0 3 1 34504.74 35023.71 618.23 o 1 3 1 31899.98 29922.15 699.29 o 2 3 1 231.75 270.96 50.79 o 3 3 1 36469.87 36701.59 2450.86 o 4 3 1 69559.16 73601.13 7983.44 o 5 3 1 30432.18 30856.92 2995.00 o 6 3 1 2698.93 2691.10 343.97 o 7 3 1 9650.28 9434.73 488.23 o 8 3 1 20261.43 19784.51 549.20 o 9 3 1 23349.00 22704.98 814.88 o 10 3 1 9181.91 9192.14 389.89 o 11 3 1 638.45 860.32 226.25 o 12 3 1 12747.39 13417.46 654.13 o 13 3 1 15669.98 16072.87 732.13 o 14 3 1 8829.01 9544.81 595.82 o 15 3 1 162.37 13.45 191.27 o 16 3 1 4477.41 5818.69 536.04 o -17 4 1 6293.69 8288.31 817.12 o -16 4 1 9815.93 10692.79 660.86 o -15 4 1 8199.11 8628.01 837.73 o -14 4 1 1368.84 1493.92 311.65 o -13 4 1 1851.10 2095.32 334.95 o -12 4 1 12606.28 12795.21 638.54 o -11 4 1 14942.78 14378.06 1124.34 o -10 4 1 8691.28 7996.71 549.10 o -9 4 1 445.81 383.97 118.23 o -8 4 1 10035.33 9449.56 302.39 o -7 4 1 29057.18 27582.88 1242.36 o -6 4 1 18369.83 18825.87 1103.33 o -5 4 1 178.37 160.52 48.39 o -4 4 1 16725.93 17879.18 488.15 o -3 4 1 71727.19 74748.02 3041.21 o -2 4 1 61471.20 63281.25 1388.33 o -1 4 1 18138.59 18363.94 249.53 o 0 4 1 1408.65 1461.09 76.40 o 1 4 1 50264.58 50649.97 485.33 o 2 4 1 64239.02 65106.77 2033.56 o 3 4 1 24730.40 26229.08 990.61 o 4 4 1 2571.11 2933.06 162.81 o 5 4 1 7575.82 7245.03 636.27 o 6 4 1 24129.35 24233.64 2355.19 o 7 4 1 13988.06 14446.45 932.65 o 8 4 1 2346.97 2691.70 171.55 o 9 4 1 4917.52 4627.80 278.51 o 10 4 1 24220.90 22547.92 814.79 o 11 4 1 21674.08 20738.15 805.34 o 12 4 1 6903.85 7385.34 517.36 o 13 4 1 218.50 225.43 185.89 o 14 4 1 3886.06 4266.70 463.05 o 15 4 1 9401.37 10796.78 666.10 o 16 4 1 4692.77 5265.23 732.43 o -16 5 1 348.64 305.04 233.66 o -15 5 1 795.04 977.00 290.21 o -14 5 1 3953.82 3970.52 449.82 o -13 5 1 3803.75 3100.34 399.44 o -12 5 1 98.73 88.06 147.31 o -11 5 1 355.95 351.95 174.47 o -10 5 1 1903.74 1771.17 210.06 o -9 5 1 12152.62 11959.01 548.05 o -8 5 1 1446.01 1287.71 221.84 o -7 5 1 74.76 179.78 67.95 o -6 5 1 4477.07 4642.60 203.50 o -5 5 1 9299.79 9423.37 417.45 o -4 5 1 5916.39 6099.59 248.60 o -3 5 1 3410.71 3599.03 141.12 o -2 5 1 1704.34 1759.24 92.44 o -1 5 1 14925.03 15982.28 622.11 o 0 5 1 17935.97 18081.81 317.96 o 1 5 1 4918.08 4865.16 171.42 o 2 5 1 863.74 1043.70 113.18 o 3 5 1 2292.07 2151.68 134.44 o 4 5 1 8110.55 8252.36 471.59 o 5 5 1 10377.73 10777.18 743.46 o 6 5 1 77.56 58.27 69.68 o 7 5 1 337.13 330.45 97.83 o 8 5 1 4368.12 4437.90 431.96 o 9 5 1 8697.73 7804.26 483.25 o 10 5 1 657.24 598.96 204.75 o 11 5 1 129.66 136.84 170.99 o 12 5 1 2457.99 2405.04 370.50 o 13 5 1 3303.21 2983.76 406.70 o 14 5 1 2612.03 3116.46 425.96 o 15 5 1 577.00 695.75 390.39 o -16 6 1 196.71 52.46 290.42 o -15 6 1 32.10 -7.94 192.20 o -14 6 1 95.89 233.17 203.83 o -13 6 1 6.26 -9.47 176.77 o -12 6 1 506.58 402.91 203.67 o -11 6 1 8.21 125.78 150.63 o -10 6 1 12.02 142.34 140.24 o -9 6 1 133.35 -22.08 107.40 o -8 6 1 190.01 299.82 146.88 o -7 6 1 100.23 104.76 104.91 o -6 6 1 0.73 54.71 53.91 o -5 6 1 950.69 1172.63 108.67 o -4 6 1 23.92 74.63 50.17 o -3 6 1 92.55 117.61 52.75 o -2 6 1 10.79 39.75 38.31 o -1 6 1 2407.82 2573.18 120.47 o 0 6 1 164.82 223.86 53.81 o 1 6 1 811.05 912.89 94.92 o 2 6 1 77.90 142.76 58.74 o 3 6 1 816.27 953.44 109.41 o 4 6 1 115.20 164.31 69.97 o 5 6 1 51.43 85.25 68.96 o 6 6 1 299.78 315.09 96.05 o 7 6 1 144.74 145.80 90.83 o 8 6 1 68.55 15.54 121.79 o 9 6 1 1.03 99.02 134.56 o 10 6 1 22.23 41.57 144.78 o 11 6 1 98.50 59.52 155.42 o 12 6 1 17.30 -26.42 165.16 o 13 6 1 219.46 438.81 222.46 o 14 6 1 1.22 -20.22 186.80 o 15 6 1 32.73 -103.24 236.59 o -15 7 1 544.01 567.68 269.51 o -14 7 1 2400.20 2295.42 405.40 o -13 7 1 5221.17 4773.67 499.77 o -12 7 1 362.96 483.42 219.96 o -11 7 1 472.64 543.35 209.08 o -10 7 1 1821.90 1849.48 313.19 o -9 7 1 6863.78 6200.08 434.23 o -8 7 1 8583.89 8082.69 780.33 o -7 7 1 2168.41 1944.72 254.70 o -6 7 1 5158.12 4745.37 326.08 o -5 7 1 6278.92 6494.85 342.11 o -4 7 1 6204.55 6686.12 229.29 o -3 7 1 3274.86 3267.06 146.73 o -2 7 1 1211.16 1206.97 103.31 o -1 7 1 16102.24 15608.27 1396.84 o 0 7 1 15625.41 16248.74 311.20 o 1 7 1 2083.51 2352.74 134.21 o 2 7 1 4168.56 4144.18 171.29 o 3 7 1 5075.84 4994.86 257.10 o 4 7 1 10269.88 11006.70 547.73 o 5 7 1 6756.84 7418.58 468.09 o 6 7 1 94.85 104.61 115.58 o 7 7 1 4263.78 3932.32 354.09 o 8 7 1 6701.55 5745.21 431.19 o 9 7 1 5171.08 4395.61 427.21 o 10 7 1 1769.95 1529.59 309.87 o 11 7 1 218.36 86.51 175.28 o 12 7 1 2131.93 1695.37 356.23 o 13 7 1 3215.88 3561.09 478.13 o 14 7 1 1301.98 1177.86 336.01 o -14 8 1 360.31 353.42 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