#------------------------------------------------------------------------------ #$Date: 2016-09-24 04:21:23 +0300 (Sat, 24 Sep 2016) $ #$Revision: 186759 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/41/1544195.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_1544195 _cell_angle_alpha 90.000 _cell_angle_beta 93.313 _cell_angle_gamma 90.000 _cell_length_a 3.8639 _cell_length_b 13.9326 _cell_length_c 15.0186 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.8200 _cod_data_source_file vm4014Isup2.hkl _cod_data_source_block I _shelx_title ' mo_UMD675_0m_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 124.75 _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 1 0 0 4382.62 4316.33 58.10 o 2 0 0 2.81 4.21 0.83 o 3 0 0 1259.71 1254.83 17.06 o 4 0 0 197.57 202.22 5.30 o 1 1 0 1060.96 1178.57 10.90 o 2 1 0 1197.71 1221.61 11.77 o 3 1 0 8.77 11.34 0.96 o 4 1 0 490.65 479.16 5.89 o 0 2 0 410.20 401.31 9.88 o 1 2 0 1.24 1.89 0.33 o 2 2 0 551.40 574.75 5.81 o 3 2 0 453.40 426.80 4.79 o 4 2 0 345.35 336.46 4.61 o 1 3 0 343.09 325.45 3.36 o 2 3 0 144.39 168.36 2.08 o 3 3 0 90.08 93.07 1.90 o 4 3 0 253.18 264.62 4.34 o 0 4 0 1.74 5.17 0.40 o 1 4 0 3774.42 3776.62 36.03 o 2 4 0 636.73 648.91 6.38 o 3 4 0 48.36 49.50 1.43 o 4 4 0 16.44 14.05 1.65 o 1 5 0 192.40 176.05 2.00 o 2 5 0 505.62 533.41 5.35 o 3 5 0 0.27 2.50 0.95 o 4 5 0 795.18 789.08 8.81 o 0 6 0 2710.87 2721.26 35.30 o 1 6 0 1080.96 1088.94 10.44 o 2 6 0 671.27 656.22 6.49 o 3 6 0 12.36 11.86 1.13 o 4 6 0 44.96 47.48 2.03 o 1 7 0 341.57 362.31 3.87 o 2 7 0 207.01 211.41 2.62 o 3 7 0 15.19 18.44 1.20 o 4 7 0 3.82 -0.57 1.67 o 0 8 0 120.87 97.48 2.02 o 1 8 0 474.93 486.27 4.97 o 2 8 0 812.37 821.87 9.52 o 3 8 0 53.39 54.81 1.85 o 4 8 0 19.41 14.08 1.78 o 1 9 0 679.61 684.54 6.85 o 2 9 0 2146.28 2160.37 21.10 o 3 9 0 800.18 773.39 9.27 o 0 10 0 491.99 502.80 7.50 o 1 10 0 1286.25 1306.64 12.92 o 2 10 0 659.71 682.02 7.37 o 3 10 0 34.46 34.12 1.69 o 1 11 0 32.96 33.07 1.06 o 2 11 0 15.66 19.19 1.06 o 3 11 0 74.19 87.60 3.07 o 0 12 0 4.54 4.43 1.13 o 1 12 0 298.69 284.88 3.50 o 2 12 0 141.55 138.25 2.89 o 3 12 0 0.50 1.74 1.77 o 1 13 0 38.27 38.64 1.33 o 2 13 0 6.22 1.24 1.30 o 3 13 0 7.81 10.63 3.19 o 0 14 0 105.07 96.12 3.04 o 1 14 0 86.83 87.21 2.57 o 2 14 0 518.32 502.85 6.35 o 1 15 0 79.17 86.82 2.50 o 2 15 0 333.18 314.37 5.18 o 0 16 0 684.30 661.79 11.68 o 1 16 0 104.52 109.08 3.09 o -4 1 1 210.52 203.27 3.63 o -3 1 1 0.38 2.00 0.84 o -2 1 1 2417.49 2514.54 25.06 o -1 1 1 0.01 -0.30 0.30 o 1 1 1 318.58 289.40 3.02 o 2 1 1 0.91 -0.19 0.54 o 3 1 1 1899.70 1927.71 18.59 o 4 1 1 12.57 17.30 1.77 o -4 2 1 151.08 146.25 3.07 o -3 2 1 297.62 310.62 3.64 o -2 2 1 109.01 101.25 1.52 o 0 2 1 528.27 519.12 5.31 o 1 2 1 50.14 41.01 0.73 o 2 2 1 2156.62 2248.16 20.84 o 3 2 1 372.92 384.01 4.45 o 4 2 1 104.30 105.33 2.91 o -4 3 1 0.27 0.91 1.48 o -3 3 1 0.21 -0.59 0.87 o -2 3 1 55.81 64.10 1.20 o -1 3 1 2.82 -0.32 0.32 o 0 3 1 349.49 326.36 3.42 o 1 3 1 317.72 349.48 3.46 o 2 3 1 441.76 445.06 4.66 o 3 3 1 325.85 313.94 3.74 o 4 3 1 98.29 93.44 2.44 o -4 4 1 157.60 157.65 3.21 o -3 4 1 4.60 5.16 0.94 o -2 4 1 113.57 102.74 1.54 o -1 4 1 5001.97 4645.24 42.36 o 0 4 1 47.43 45.19 0.69 o 1 4 1 348.65 346.40 3.46 o 2 4 1 487.08 448.15 4.60 o 3 4 1 112.78 103.75 2.05 o 4 4 1 10.50 9.34 1.70 o -4 5 1 72.64 74.88 2.34 o -3 5 1 737.04 724.88 7.86 o -2 5 1 47.85 41.35 1.07 o -1 5 1 78.35 87.25 1.14 o 0 5 1 708.40 732.93 7.18 o 1 5 1 21.79 13.54 0.51 o 2 5 1 15.88 12.30 0.72 o 3 5 1 856.55 866.38 8.87 o 4 5 1 402.42 418.76 5.43 o -4 6 1 121.03 120.04 3.14 o -3 6 1 147.45 150.63 2.52 o -2 6 1 398.59 418.39 4.33 o -1 6 1 324.55 300.36 3.14 o 0 6 1 1238.44 1202.40 11.70 o 1 6 1 922.58 931.43 8.81 o 2 6 1 603.78 570.08 5.75 o 3 6 1 186.31 184.36 2.82 o 4 6 1 210.69 216.20 3.88 o -4 7 1 28.89 29.69 1.97 o -3 7 1 776.94 784.33 8.70 o -2 7 1 250.36 249.29 2.86 o -1 7 1 505.33 523.93 5.24 o 0 7 1 1934.63 1964.17 18.94 o 1 7 1 855.89 909.99 8.85 o 2 7 1 850.80 867.31 8.45 o 3 7 1 365.54 357.05 4.43 o 4 7 1 0.17 1.81 1.75 o -4 8 1 13.79 9.59 1.84 o -3 8 1 768.31 764.75 8.53 o -2 8 1 2020.93 1975.95 18.64 o -1 8 1 23.52 31.92 0.80 o 0 8 1 2085.67 2132.76 20.58 o 1 8 1 2371.33 2496.09 23.57 o 2 8 1 214.98 218.93 2.73 o 3 8 1 228.12 226.17 3.53 o 4 8 1 126.22 136.55 3.74 o -3 9 1 35.04 36.75 1.61 o -2 9 1 17.93 16.07 0.96 o -1 9 1 8.49 12.71 0.62 o 0 9 1 276.84 278.82 3.20 o 1 9 1 79.43 67.94 1.30 o 2 9 1 6.32 12.23 0.90 o 3 9 1 4.04 5.78 1.31 o -3 10 1 507.19 510.04 6.36 o -2 10 1 237.20 235.77 3.33 o -1 10 1 5.33 4.43 0.63 o 0 10 1 2336.03 2344.60 23.23 o 1 10 1 2558.51 2490.27 23.08 o 2 10 1 33.77 39.61 1.35 o 3 10 1 97.84 98.50 2.57 o -3 11 1 507.59 506.68 6.27 o -2 11 1 88.09 83.82 2.08 o -1 11 1 572.98 557.56 5.97 o 0 11 1 611.50 615.97 6.42 o 1 11 1 261.68 257.00 3.05 o 2 11 1 271.54 245.17 3.42 o 3 11 1 415.39 418.18 5.37 o -3 12 1 66.99 66.03 3.22 o -2 12 1 79.48 77.51 2.14 o -1 12 1 173.58 189.22 2.75 o 0 12 1 0.49 2.66 0.77 o 1 12 1 67.09 65.93 1.64 o 2 12 1 40.30 41.06 1.53 o 3 12 1 42.42 46.54 2.29 o -3 13 1 155.85 142.40 4.86 o -2 13 1 142.56 150.52 3.06 o -1 13 1 196.23 205.55 3.10 o 0 13 1 0.34 -0.36 0.85 o 1 13 1 560.83 557.62 6.24 o 2 13 1 218.20 224.41 3.45 o 3 13 1 70.67 60.27 5.43 o -2 14 1 19.29 25.33 1.70 o -1 14 1 653.57 621.29 7.19 o 0 14 1 61.72 60.49 1.81 o 1 14 1 0.53 -0.71 1.05 o 2 14 1 75.86 77.83 2.44 o -2 15 1 9.60 9.89 1.76 o -1 15 1 47.79 52.95 1.88 o 0 15 1 227.23 224.75 3.51 o 1 15 1 2.27 1.91 1.19 o 2 15 1 1.77 2.99 2.05 o -1 16 1 479.10 441.97 6.14 o 0 16 1 0.02 2.73 1.50 o 1 16 1 49.40 49.75 2.16 o -4 0 2 127.69 113.48 3.98 o -3 0 2 287.85 297.85 4.93 o -2 0 2 2843.93 2729.83 35.56 o -1 0 2 1793.02 1938.53 38.56 o 1 0 2 13458.34 11520.26 442.77 o 2 0 2 1895.57 1918.90 29.12 o 3 0 2 554.42 557.83 8.34 o 4 0 2 327.90 328.52 6.44 o -4 1 2 55.07 52.91 1.90 o -3 1 2 992.15 1000.85 9.75 o -2 1 2 5.29 6.07 0.55 o -1 1 2 5655.49 5561.47 54.09 o 0 1 2 3184.04 2859.50 48.72 o 1 1 2 1242.48 1222.80 11.66 o 2 1 2 631.32 613.52 6.08 o 3 1 2 254.77 269.03 3.37 o 4 1 2 52.94 55.66 2.07 o -4 2 2 2.32 3.94 1.49 o -3 2 2 42.33 40.63 1.22 o -2 2 2 6212.71 6126.35 55.92 o -1 2 2 15563.53 14020.64 624.91 o 0 2 2 936.64 947.03 9.32 o 1 2 2 4217.95 3995.85 36.48 o 2 2 2 518.36 522.80 5.39 o 3 2 2 34.53 33.56 1.30 o 4 2 2 79.87 83.76 2.43 o -4 3 2 201.13 204.39 3.54 o -3 3 2 286.44 280.26 3.44 o -2 3 2 57.26 55.75 1.14 o -1 3 2 75.28 67.69 0.95 o 0 3 2 1204.85 1110.15 11.19 o 1 3 2 2164.07 2230.59 20.52 o 2 3 2 3747.92 3848.80 36.16 o 3 3 2 11.97 15.55 1.07 o 4 3 2 0.26 -1.07 1.69 o -4 4 2 521.51 524.95 6.17 o -3 4 2 677.27 678.31 7.04 o -2 4 2 392.34 440.86 4.47 o -1 4 2 160.13 205.50 2.29 o 0 4 2 3293.51 3226.99 31.48 o 1 4 2 195.50 229.08 2.43 o 2 4 2 390.98 337.41 3.64 o 3 4 2 1236.25 1253.51 12.18 o 4 4 2 224.59 220.66 3.99 o -4 5 2 13.05 15.52 1.69 o -3 5 2 431.81 426.30 5.01 o -2 5 2 10.30 9.29 0.62 o -1 5 2 705.53 751.12 7.59 o 0 5 2 8.70 15.62 0.44 o 1 5 2 189.37 200.71 2.21 o 2 5 2 1230.77 1218.42 11.59 o 3 5 2 20.54 23.90 1.27 o 4 5 2 8.67 15.83 1.86 o -4 6 2 252.88 264.94 4.32 o -3 6 2 250.21 256.40 3.47 o -2 6 2 188.83 183.45 2.29 o -1 6 2 704.89 723.48 7.38 o 0 6 2 7523.32 7397.72 72.05 o 1 6 2 0.78 0.41 0.42 o 2 6 2 222.30 233.88 2.79 o 3 6 2 14.56 15.86 1.18 o 4 6 2 185.47 183.21 3.80 o -4 7 2 549.48 534.68 6.79 o -3 7 2 11.42 10.13 0.98 o -2 7 2 7.47 6.70 0.70 o -1 7 2 52.02 50.88 1.00 o 0 7 2 17.48 15.64 0.54 o 1 7 2 406.97 416.25 4.23 o 2 7 2 73.77 72.56 1.52 o 3 7 2 387.84 389.01 4.77 o 4 7 2 113.36 115.01 3.14 o -4 8 2 3.53 7.80 1.96 o -3 8 2 223.89 216.99 3.47 o -2 8 2 320.78 307.90 3.61 o -1 8 2 351.62 350.78 3.80 o 0 8 2 0.07 1.42 0.42 o 1 8 2 144.99 145.69 1.90 o 2 8 2 63.18 60.88 1.49 o 3 8 2 70.54 68.87 2.02 o 4 8 2 0.02 -0.64 2.25 o -3 9 2 49.87 47.70 1.78 o -2 9 2 1228.65 1228.13 12.60 o -1 9 2 1129.85 1145.47 11.36 o 0 9 2 229.76 232.73 2.64 o 1 9 2 25.59 23.42 0.83 o 2 9 2 959.53 977.00 9.57 o 3 9 2 279.71 281.59 3.88 o -3 10 2 76.71 79.46 2.39 o -2 10 2 37.45 49.25 1.51 o -1 10 2 251.59 237.80 2.90 o 0 10 2 236.79 245.02 2.84 o 1 10 2 64.18 64.05 1.41 o 2 10 2 193.14 185.85 2.77 o 3 10 2 13.40 12.28 1.45 o -3 11 2 0.43 -0.51 1.51 o -2 11 2 47.78 52.68 1.56 o -1 11 2 350.56 355.43 4.08 o 0 11 2 583.08 578.42 5.95 o 1 11 2 1009.59 1000.08 9.70 o 2 11 2 1.23 3.18 1.10 o 3 11 2 65.62 71.44 2.23 o -3 12 2 238.34 219.86 4.18 o -2 12 2 150.53 150.21 2.80 o -1 12 2 100.77 102.61 2.00 o 0 12 2 1783.05 1798.48 17.65 o 1 12 2 7.73 9.30 0.91 o 2 12 2 192.06 187.94 3.11 o 3 12 2 302.90 310.37 4.78 o -3 13 2 25.92 28.92 3.22 o -2 13 2 5.36 6.07 1.30 o -1 13 2 69.74 75.25 2.03 o 0 13 2 62.33 60.73 1.53 o 1 13 2 415.26 401.26 4.90 o 2 13 2 384.22 409.30 5.09 o -2 14 2 2.01 2.67 1.40 o -1 14 2 553.43 538.12 6.71 o 0 14 2 290.18 287.02 4.05 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4 3 0.20 2.11 1.41 o -3 4 3 1314.19 1316.16 15.00 o -2 4 3 2275.47 2428.26 22.42 o -1 4 3 203.77 211.30 2.33 o 0 4 3 6489.23 6081.62 78.36 o 1 4 3 1610.64 1687.44 15.65 o 2 4 3 263.22 306.94 3.48 o 3 4 3 338.62 347.50 4.33 o 4 4 3 39.27 41.48 2.13 o -4 5 3 1.19 2.01 1.42 o -3 5 3 0.03 -0.22 0.82 o -2 5 3 618.41 612.85 6.32 o -1 5 3 34.79 36.11 0.79 o 0 5 3 869.96 955.74 9.32 o 1 5 3 104.55 103.11 1.40 o 2 5 3 294.15 255.22 2.97 o 3 5 3 217.20 213.45 3.20 o 4 5 3 100.62 99.11 2.75 o -4 6 3 568.21 556.15 7.08 o -3 6 3 553.25 549.19 6.22 o -2 6 3 31.70 25.09 0.86 o -1 6 3 2474.77 2645.07 26.58 o 0 6 3 287.41 301.08 3.20 o 1 6 3 98.63 69.60 1.17 o 2 6 3 285.48 278.36 3.28 o 3 6 3 628.41 627.14 6.95 o 4 6 3 221.29 209.55 4.06 o -4 7 3 137.55 120.32 3.47 o -3 7 3 221.07 225.73 3.45 o -2 7 3 660.42 685.20 7.06 o -1 7 3 679.24 641.21 6.79 o 0 7 3 178.30 247.63 2.75 o 1 7 3 3941.03 4084.48 37.46 o 2 7 3 0.09 0.90 0.74 o 3 7 3 1087.08 1095.24 11.63 o 4 7 3 1.03 1.63 1.99 o -4 8 3 0.12 1.75 2.02 o -3 8 3 85.56 92.20 2.42 o -2 8 3 461.69 450.48 4.91 o -1 8 3 4544.47 4530.30 43.26 o 0 8 3 64.31 67.88 1.19 o 1 8 3 2195.61 2241.04 21.23 o 2 8 3 302.65 288.03 3.41 o 3 8 3 8.51 8.52 1.32 o 4 8 3 15.28 9.63 2.86 o -3 9 3 14.44 13.48 1.29 o -2 9 3 19.38 18.99 1.00 o -1 9 3 0.21 -0.02 0.52 o 0 9 3 173.96 187.86 2.34 o 1 9 3 29.76 39.03 1.09 o 2 9 3 3.39 5.38 0.93 o 3 9 3 0.86 0.01 1.36 o -3 10 3 9.53 10.76 1.37 o -2 10 3 271.99 277.96 3.61 o -1 10 3 648.74 626.62 6.51 o 0 10 3 0.43 1.15 0.63 o 1 10 3 836.24 801.07 7.86 o 2 10 3 1115.28 1120.23 11.18 o 3 10 3 14.31 20.67 1.63 o -3 11 3 34.12 28.46 1.97 o -2 11 3 197.60 187.44 2.90 o -1 11 3 281.34 271.65 3.29 o 0 11 3 54.66 65.90 1.56 o 1 11 3 502.50 490.68 5.14 o 2 11 3 80.27 81.14 2.16 o 3 11 3 496.94 490.71 6.14 o -3 12 3 69.13 78.78 2.94 o -2 12 3 764.72 735.90 8.71 o -1 12 3 754.57 734.30 7.86 o 0 12 3 679.59 673.87 7.64 o 1 12 3 23.60 29.03 1.14 o 2 12 3 406.69 398.78 4.79 o 3 12 3 51.26 44.38 2.14 o -2 13 3 471.53 478.88 5.93 o 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