#------------------------------------------------------------------------------ #$Date: 2019-07-06 06:58:04 +0300 (Sat, 06 Jul 2019) $ #$Revision: 216793 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/17/2021711.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_2021711 _cell_angle_alpha 86.818 _cell_angle_beta 78.871 _cell_angle_gamma 66.124 _cell_length_a 12.3990 _cell_length_b 13.5800 _cell_length_c 16.4190 _exptl_crystal_F_000 796.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file qf302916rjt1_0msup3.hkl _cod_data_source_block 16rjt1_0m _shelx_title ' 16Rjt1_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 359.99 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 3 0 0 28518.30 31050.23 315.84 o 4 0 0 321.41 231.42 3.79 o 5 0 0 6361.83 6120.39 63.02 o 6 0 0 2690.59 2461.84 26.55 o 7 0 0 341.38 271.31 7.47 o 8 0 0 4312.37 4362.65 49.35 o 9 0 0 116.51 120.22 4.90 o 10 0 0 2.38 0.58 4.40 o 11 0 0 388.03 415.39 13.38 o 12 0 0 448.82 349.05 41.04 o 13 0 0 629.35 615.97 32.69 o 14 0 0 32.47 7.56 13.91 o -14 1 0 100.29 104.41 15.30 o -13 1 0 5.79 13.58 10.29 o -12 1 0 149.97 135.46 12.27 o -11 1 0 247.03 216.94 9.34 o -10 1 0 825.18 821.50 17.19 o -9 1 0 607.45 643.09 10.33 o -8 1 0 886.46 907.78 12.45 o -7 1 0 1349.20 1267.24 15.77 o -6 1 0 393.85 399.12 7.02 o -5 1 0 10083.92 10231.99 93.53 o -4 1 0 1589.80 2010.51 19.99 o -3 1 0 21779.58 22385.21 214.04 o 0 1 0 87.51 0.00 4.64 o 3 1 0 9656.81 9496.35 176.42 o 4 1 0 24.14 54.09 3.48 o 5 1 0 1032.72 896.61 10.39 o 6 1 0 1983.69 2021.60 22.07 o 7 1 0 588.19 623.18 9.83 o 8 1 0 1224.04 1237.85 17.22 o 9 1 0 678.62 642.32 11.51 o 10 1 0 354.13 277.49 7.88 o 11 1 0 415.59 405.88 13.05 o 12 1 0 168.08 178.33 9.37 o 13 1 0 188.54 222.33 29.22 o 14 1 0 2727.00 2710.17 64.93 o 15 1 0 0.01 14.97 12.27 o -13 2 0 315.20 411.10 29.22 o 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399.97 296.18 6.69 o 4 4 0 15286.93 16341.09 156.69 o 5 4 0 14.94 13.55 1.81 o 6 4 0 2111.19 2261.17 24.59 o 7 4 0 5436.17 5499.51 62.23 o 8 4 0 960.59 886.86 13.11 o 9 4 0 3251.86 3287.24 35.27 o 10 4 0 700.76 687.95 11.03 o 11 4 0 4.24 5.92 5.20 o 12 4 0 88.87 84.65 7.60 o 13 4 0 1502.94 1537.16 28.51 o 14 4 0 142.18 71.47 10.96 o 15 4 0 793.67 938.87 32.94 o -12 5 0 462.44 529.26 26.70 o -11 5 0 75.74 59.73 9.10 o -10 5 0 208.42 224.68 11.19 o -9 5 0 1031.10 1061.34 24.30 o -8 5 0 338.19 356.54 11.54 o -7 5 0 234.44 198.18 6.22 o -6 5 0 3573.48 3867.00 47.32 o -5 5 0 69.37 81.63 3.79 o -4 5 0 3642.48 3821.47 40.02 o -3 5 0 14288.48 14833.60 142.47 o -2 5 0 0.48 0.66 1.28 o -1 5 0 4953.05 4827.14 42.36 o 0 5 0 10.04 10.42 1.15 o 1 5 0 460.89 524.16 6.03 o 2 5 0 13.08 26.48 1.61 o 3 5 0 6304.00 6158.08 82.71 o 4 5 0 1907.52 2233.86 34.01 o 5 5 0 9854.01 9378.20 90.64 o 6 5 0 454.64 529.24 7.04 o 7 5 0 210.25 163.37 4.90 o 8 5 0 614.22 542.48 9.83 o 9 5 0 375.68 505.00 9.45 o 10 5 0 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7 0 344.29 258.99 12.54 o -9 7 0 175.91 151.80 9.92 o -8 7 0 2308.10 2495.43 47.06 o -7 7 0 298.70 291.89 11.71 o -6 7 0 493.99 573.97 11.30 o -5 7 0 2445.25 2422.99 31.12 o -4 7 0 289.72 341.93 7.27 o -3 7 0 373.48 397.68 8.30 o -2 7 0 175.09 162.09 3.85 o -1 7 0 49.89 30.81 1.69 o 0 7 0 108.61 212.46 3.91 o 1 7 0 57.49 68.57 2.46 o 2 7 0 88.93 138.65 3.27 o 3 7 0 21031.44 21679.95 220.36 o 4 7 0 122.43 99.47 3.57 o 5 7 0 7046.60 6395.60 70.99 o 6 7 0 472.06 391.75 6.97 o 7 7 0 512.89 564.76 8.93 o 8 7 0 1477.43 1532.51 19.29 o 9 7 0 278.98 185.89 9.44 o 10 7 0 397.40 258.91 14.86 o 11 7 0 1096.47 968.79 15.71 o 12 7 0 28.95 13.64 5.84 o 13 7 0 25.57 36.49 7.49 o 14 7 0 332.23 293.41 12.80 o 15 7 0 100.75 43.94 11.43 o 16 7 0 592.59 631.88 55.65 o -10 8 0 2.15 -0.79 8.28 o -9 8 0 223.13 181.49 10.89 o -8 8 0 8.84 8.87 7.99 o -7 8 0 705.41 579.16 16.76 o -6 8 0 190.85 178.39 8.78 o -5 8 0 1769.92 1795.38 29.51 o -4 8 0 1292.32 1260.47 16.10 o -3 8 0 150.55 152.57 4.41 o -2 8 0 841.02 833.49 10.33 o -1 8 0 479.30 425.06 6.37 o 0 8 0 15106.15 16017.57 174.50 o 1 8 0 418.05 330.38 6.22 o 2 8 0 12911.38 13379.50 174.52 o 3 8 0 826.22 1045.66 21.47 o 4 8 0 1063.68 952.87 14.80 o 5 8 0 189.74 287.71 6.95 o 6 8 0 9464.21 9261.79 120.83 o 7 8 0 303.98 216.22 6.14 o 8 8 0 423.59 348.18 8.20 o 9 8 0 368.17 380.14 9.10 o 10 8 0 10.34 18.44 6.13 o 11 8 0 2182.44 2136.71 36.16 o 12 8 0 428.20 399.51 11.08 o 13 8 0 406.12 320.81 12.10 o 14 8 0 251.74 213.45 13.05 o 15 8 0 1.45 -8.35 13.77 o 16 8 0 0.26 -4.17 14.76 o -9 9 0 51.60 55.96 8.90 o -8 9 0 74.38 99.52 8.78 o -7 9 0 734.04 716.67 19.72 o -6 9 0 57.26 81.75 7.45 o -5 9 0 194.15 208.93 9.10 o -4 9 0 149.46 116.18 6.63 o -3 9 0 176.41 144.64 4.49 o -2 9 0 131.54 151.08 4.41 o -1 9 0 707.45 650.63 8.85 o 0 9 0 14.72 32.68 3.11 o 1 9 0 28275.51 29360.12 344.19 o 2 9 0 104.71 88.00 5.90 o 3 9 0 640.77 482.73 8.32 o 4 9 0 5.75 5.62 2.61 o 5 9 0 1119.32 1051.94 16.54 o 6 9 0 2357.22 2367.99 32.98 o 7 9 0 1361.10 1367.64 20.90 o 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10.96 o 4 14 0 283.81 266.73 11.25 o 5 14 0 248.32 207.58 9.81 o 6 14 0 218.88 212.42 10.44 o 7 14 0 70.31 25.33 7.47 o 8 14 0 490.88 521.86 17.67 o 9 14 0 488.88 567.71 16.34 o 10 14 0 334.14 438.31 15.44 o 11 14 0 2192.05 2296.25 39.81 o 12 14 0 20.83 -2.46 8.13 o 13 14 0 261.35 241.32 18.18 o 14 14 0 272.36 199.10 18.69 o -2 15 0 131.90 110.74 11.83 o -1 15 0 35.45 48.73 8.85 o 0 15 0 31.70 30.36 8.32 o 1 15 0 368.50 397.36 34.09 o 2 15 0 7.65 21.52 8.32 o 3 15 0 17.24 27.82 8.85 o 4 15 0 100.60 120.44 10.82 o 5 15 0 134.46 172.41 12.27 o 6 15 0 741.30 795.78 26.06 o 7 15 0 11.97 38.69 10.29 o 8 15 0 511.84 429.52 20.66 o 9 15 0 608.41 611.35 20.30 o 10 15 0 0.22 -3.01 7.28 o 11 15 0 245.21 272.48 12.25 o 12 15 0 496.45 517.01 23.70 o 13 15 0 9.86 39.65 20.17 o 0 16 0 391.25 400.67 19.16 o 1 16 0 88.83 99.52 10.82 o 2 16 0 111.95 101.23 25.04 o 3 16 0 55.37 52.63 9.84 o 4 16 0 227.42 190.96 12.79 o 5 16 0 11.86 35.48 9.84 o 6 16 0 3027.30 3136.74 71.81 o 7 16 0 516.47 580.93 24.09 o 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