#------------------------------------------------------------------------------ #$Date: 2019-07-26 07:52:10 +0300 (Fri, 26 Jul 2019) $ #$Revision: 217273 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/17/2021729.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_2021729 _cell_angle_alpha 90.000 _cell_angle_beta 93.757 _cell_angle_gamma 90.000 _cell_length_a 4.6802 _cell_length_b 15.5069 _cell_length_c 12.8345 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7662 _cod_data_source_file sk3734IIsup3.hkl _cod_data_source_block II _shelx_title ' mo_180629c_0m_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.95 _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 24.07 26.36 3.90 o 2 0 0 1827.32 1679.10 41.44 o 3 0 0 3542.13 3523.25 73.69 o 4 0 0 664.11 688.68 31.88 o 5 0 0 2.00 -11.35 36.25 o 6 0 0 1089.07 1215.66 84.46 o 1 1 0 60.01 68.67 3.52 o 2 1 0 1689.32 1578.00 26.27 o 3 1 0 204.55 388.91 49.05 o 4 1 0 120.25 206.51 16.78 o 5 1 0 35.40 2.01 26.60 o 6 1 0 82.06 78.96 38.53 o 1 2 0 4661.96 4177.43 56.17 o 2 2 0 4956.36 4379.32 64.11 o 3 2 0 2724.48 2580.80 43.64 o 4 2 0 1826.63 1734.99 35.01 o 5 2 0 611.49 629.58 35.88 o 6 2 0 152.91 231.58 39.85 o 1 3 0 1642.92 1611.98 24.81 o 2 3 0 364.51 393.06 12.53 o 3 3 0 411.58 552.49 26.42 o 4 3 0 58.94 91.39 15.38 o 5 3 0 206.05 215.34 43.58 o 6 3 0 55.71 48.78 50.70 o 0 4 0 5026.59 5514.00 94.88 o 1 4 0 4889.01 4518.65 60.97 o 2 4 0 2581.07 2344.69 37.27 o 3 4 0 4199.31 4152.49 72.92 o 4 4 0 1239.13 1190.86 33.74 o 5 4 0 642.83 695.62 42.17 o 1 5 0 73.72 80.58 4.50 o 2 5 0 36.64 40.11 5.99 o 3 5 0 28.10 57.28 9.51 o 4 5 0 42.39 79.22 20.90 o 5 5 0 96.76 100.79 31.41 o 0 6 0 257.06 206.16 13.97 o 1 6 0 2074.77 1895.86 26.02 o 2 6 0 5561.77 5374.87 71.34 o 3 6 0 835.02 806.51 21.26 o 4 6 0 2770.43 2666.63 57.23 o 5 6 0 907.27 943.37 115.33 o 1 7 0 121.74 132.88 6.18 o 2 7 0 321.92 294.43 11.51 o 3 7 0 103.05 113.29 10.88 o 4 7 0 11.59 29.43 20.67 o 5 7 0 40.86 55.03 33.78 o 0 8 0 1759.21 1655.19 34.61 o 1 8 0 7766.16 8193.42 97.46 o 2 8 0 6132.48 5996.03 83.65 o 3 8 0 637.90 642.58 20.26 o 4 8 0 527.54 592.89 31.07 o 5 8 0 445.25 498.08 43.57 o 1 9 0 14.02 18.28 6.25 o 2 9 0 11.13 17.84 8.10 o 3 9 0 6.10 12.22 11.92 o 4 9 0 11.17 27.76 21.66 o 5 9 0 0.02 -25.53 35.88 o 0 10 0 4604.96 4789.91 96.77 o 1 10 0 2359.96 2420.26 35.59 o 2 10 0 4038.24 3979.14 66.71 o 3 10 0 351.31 379.50 19.99 o 4 10 0 331.31 306.95 43.23 o 5 10 0 529.95 513.05 47.84 o 1 11 0 530.37 612.18 17.00 o 2 11 0 916.70 921.31 24.57 o 3 11 0 35.09 7.29 17.21 o 4 11 0 6.88 22.91 26.34 o 5 11 0 34.49 8.41 41.04 o 0 12 0 3577.01 3639.66 71.90 o 1 12 0 2233.69 2284.84 34.55 o 2 12 0 1530.86 1528.02 32.97 o 3 12 0 708.57 682.24 32.16 o 4 12 0 796.52 796.94 49.65 o 1 13 0 307.51 352.91 16.17 o 2 13 0 364.28 370.41 19.08 o 3 13 0 54.00 72.22 31.16 o 4 13 0 288.61 329.73 39.34 o 0 14 0 283.30 317.84 24.33 o 1 14 0 910.46 895.01 28.33 o 2 14 0 1303.29 1304.37 36.26 o 3 14 0 1738.08 1677.98 64.05 o 4 14 0 374.36 433.61 43.84 o 1 15 0 0.22 35.85 17.39 o 2 15 0 176.15 244.33 38.62 o 3 15 0 17.92 -3.59 30.57 o 4 15 0 74.80 45.44 42.72 o 0 16 0 1140.20 1186.93 59.14 o 1 16 0 1599.19 1651.90 50.43 o 2 16 0 485.70 550.77 32.78 o 3 16 0 689.17 682.81 52.75 o 1 17 0 4.08 10.55 27.54 o 2 17 0 16.90 -20.13 29.37 o 3 17 0 1.75 5.66 38.17 o 0 18 0 1281.38 1296.49 73.46 o 1 18 0 1087.73 1248.71 57.15 o 2 18 0 368.47 439.72 45.41 o 1 19 0 2.05 6.11 33.90 o 2 19 0 18.42 -50.83 50.83 o 0 20 0 1785.05 1957.16 99.80 o -6 1 1 94.09 115.26 37.69 o -5 1 1 1211.01 1166.11 45.42 o -4 1 1 1504.81 1512.24 30.95 o -3 1 1 1537.28 1448.47 28.28 o -2 1 1 1953.32 1785.22 27.40 o -1 1 1 14802.41 14844.94 257.38 o 0 1 1 10477.38 12427.60 294.97 o 1 1 1 3452.28 3266.35 49.57 o 2 1 1 6614.75 5951.68 90.57 o 3 1 1 2055.01 1919.85 34.16 o 4 1 1 1164.40 1175.77 28.43 o 5 1 1 359.58 404.19 30.99 o 6 1 1 606.90 604.44 41.35 o -6 2 1 96.97 44.46 37.04 o -5 2 1 2.54 -1.64 23.66 o -4 2 1 143.13 213.31 19.84 o -3 2 1 17.59 39.15 14.62 o -2 2 1 354.50 300.30 12.31 o -1 2 1 8375.47 8013.10 105.51 o 0 2 1 1044.03 975.21 17.79 o 1 2 1 290.84 258.83 6.14 o 2 2 1 717.82 682.53 17.02 o 3 2 1 23.84 37.76 27.35 o 4 2 1 162.40 280.53 22.42 o 5 2 1 15.92 26.95 23.34 o 6 2 1 5.35 45.02 50.16 o -6 3 1 329.84 406.51 58.02 o -5 3 1 477.50 518.62 31.36 o -4 3 1 1187.66 1142.37 32.49 o -3 3 1 3986.79 3747.82 62.16 o -2 3 1 4154.74 3759.70 69.38 o -1 3 1 10297.19 10105.54 148.41 o 0 3 1 836.37 855.96 13.10 o 1 3 1 10603.81 9934.07 124.40 o 2 3 1 1313.75 1170.82 21.19 o 3 3 1 3791.54 3614.60 57.16 o 4 3 1 1631.54 1403.15 30.48 o 5 3 1 767.43 851.00 51.99 o -5 4 1 7.63 9.11 28.78 o -4 4 1 2.37 19.19 14.15 o -3 4 1 173.86 187.86 11.08 o -2 4 1 293.06 328.91 10.80 o -1 4 1 1203.34 1214.90 18.10 o 0 4 1 1556.05 1610.78 21.28 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3414.05 43.99 o 3 7 1 1338.37 1236.08 25.65 o 4 7 1 1380.05 1412.58 48.30 o 5 7 1 453.06 472.87 44.35 o -5 8 1 28.72 57.78 36.07 o -4 8 1 290.76 250.33 23.33 o -3 8 1 63.48 74.46 10.95 o -2 8 1 687.84 693.27 19.35 o -1 8 1 455.66 488.55 11.86 o 0 8 1 16.73 13.23 5.72 o 1 8 1 631.00 670.88 13.98 o 2 8 1 579.77 579.55 16.21 o 3 8 1 576.89 530.93 19.34 o 4 8 1 0.37 -0.45 20.68 o 5 8 1 0.15 51.42 36.30 o -5 9 1 188.65 242.10 39.29 o -4 9 1 257.91 290.37 25.86 o -3 9 1 2834.54 2637.27 44.84 o -2 9 1 3142.32 3134.45 51.12 o -1 9 1 810.98 789.64 15.67 o 0 9 1 7428.26 8052.48 104.34 o 1 9 1 5785.93 5895.22 74.82 o 2 9 1 1454.32 1414.93 24.49 o 3 9 1 1684.97 1666.95 34.13 o 4 9 1 811.09 813.70 39.90 o 5 9 1 355.02 391.56 43.96 o -5 10 1 7.58 14.52 38.87 o -4 10 1 2.72 -3.16 25.49 o -3 10 1 19.80 21.00 14.16 o -2 10 1 122.55 127.27 11.65 o -1 10 1 0.91 -6.24 6.69 o 0 10 1 11.34 25.63 7.75 o 1 10 1 62.66 87.73 8.18 o 2 10 1 1.89 9.23 9.72 o 3 10 1 42.34 38.29 16.11 o 4 10 1 26.32 42.32 26.62 o 5 10 1 16.39 16.17 40.05 o -5 11 1 438.35 411.16 60.68 o -4 11 1 774.14 872.56 52.94 o -3 11 1 1399.92 1361.53 40.77 o -2 11 1 2050.35 1965.93 38.03 o -1 11 1 991.42 933.22 19.70 o 0 11 1 4106.76 4299.81 63.10 o 1 11 1 2076.06 2095.15 32.65 o 2 11 1 1714.18 1628.36 31.81 o 3 11 1 1036.84 1026.83 36.76 o 4 11 1 601.50 587.26 36.79 o 5 11 1 342.96 377.43 48.61 o -4 12 1 333.30 295.81 36.08 o -3 12 1 51.97 80.30 20.62 o -2 12 1 40.17 38.23 13.35 o -1 12 1 307.07 351.44 13.42 o 0 12 1 1.87 7.16 9.59 o 1 12 1 932.00 946.65 22.35 o 2 12 1 1369.96 1274.98 30.85 o 3 12 1 10.87 32.80 19.26 o 4 12 1 0.59 12.79 37.44 o -4 13 1 170.81 176.20 35.60 o -3 13 1 1503.83 1441.96 68.65 o -2 13 1 1436.79 1462.78 41.76 o -1 13 1 2001.79 2029.04 36.12 o 0 13 1 1756.00 1723.17 32.30 o 1 13 1 2312.57 2313.49 39.33 o 2 13 1 976.86 954.41 30.54 o 3 13 1 1101.32 1008.39 48.00 o 4 13 1 762.89 733.83 52.31 o -4 14 1 11.85 -7.48 35.62 o -3 14 1 1.85 15.06 27.15 o -2 14 1 96.87 117.90 20.32 o -1 14 1 184.44 218.98 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15.44 o 0 5 2 390.48 405.96 8.29 o 1 5 2 901.28 955.59 15.51 o 2 5 2 13.72 15.79 5.80 o 3 5 2 165.81 184.96 11.65 o 4 5 2 9.06 8.19 15.45 o 5 5 2 2.45 26.74 28.51 o -5 6 2 450.72 504.18 46.49 o -4 6 2 2083.93 2085.33 52.70 o -3 6 2 2902.33 2846.86 47.69 o -2 6 2 5503.94 5107.22 71.39 o -1 6 2 9024.05 9552.11 151.62 o 0 6 2 96.44 70.49 6.03 o 1 6 2 5381.90 5179.96 70.74 o 2 6 2 1989.37 1833.57 29.95 o 3 6 2 635.01 643.47 20.12 o 4 6 2 617.59 622.14 28.88 o 5 6 2 1375.22 1431.58 57.79 o -5 7 2 71.36 96.38 36.97 o -4 7 2 38.71 32.04 18.14 o -3 7 2 194.62 204.70 14.14 o -2 7 2 21.23 22.03 6.39 o -1 7 2 515.18 511.15 12.78 o 0 7 2 1.24 7.59 4.73 o 1 7 2 127.16 134.41 7.05 o 2 7 2 566.17 485.36 13.37 o 3 7 2 0.62 16.44 9.27 o 4 7 2 3.44 20.96 18.32 o 5 7 2 14.39 44.67 29.74 o -5 8 2 327.86 347.99 39.29 o -4 8 2 655.78 673.52 44.46 o -3 8 2 947.12 945.68 24.54 o -2 8 2 2600.78 2506.23 40.01 o -1 8 2 2690.58 2727.80 38.96 o 0 8 2 6686.71 7159.58 92.77 o 1 8 2 5811.65 5626.44 71.14 o 2 8 2 3504.89 3448.18 45.43 o 3 8 2 1418.39 1338.43 26.49 o 4 8 2 1527.29 1548.79 54.40 o 5 8 2 320.74 377.82 58.71 o -5 9 2 95.76 132.39 37.24 o -4 9 2 84.19 78.92 23.05 o -3 9 2 3.41 5.95 11.16 o -2 9 2 31.65 45.92 9.39 o -1 9 2 33.83 27.61 6.92 o 0 9 2 58.71 65.50 8.48 o 1 9 2 959.26 910.60 18.77 o 2 9 2 1324.55 1301.25 22.90 o 3 9 2 454.94 430.35 16.05 o 4 9 2 44.63 37.39 28.54 o 5 9 2 0.24 66.00 40.49 o -5 10 2 795.62 846.11 51.54 o -4 10 2 1451.34 1400.57 61.45 o -3 10 2 717.45 683.10 26.61 o -2 10 2 1428.19 1429.16 29.03 o -1 10 2 902.54 922.92 19.48 o 0 10 2 2410.09 2360.39 38.26 o 1 10 2 4245.73 4388.69 58.12 o 2 10 2 3106.13 2987.80 43.54 o 3 10 2 1197.87 1193.32 36.75 o 4 10 2 780.26 913.85 52.65 o 5 10 2 319.14 339.61 47.16 o -5 11 2 2.39 47.66 42.73 o -4 11 2 13.99 23.62 29.05 o -3 11 2 12.76 28.26 18.56 o -2 11 2 81.28 102.10 12.24 o -1 11 2 195.57 185.95 10.46 o 0 11 2 346.96 404.22 14.34 o 1 11 2 35.95 59.16 9.10 o 2 11 2 446.35 436.57 16.98 o 3 11 2 287.73 270.16 23.54 o 4 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