#------------------------------------------------------------------------------ #$Date: 2019-04-09 05:50:28 +0300 (Tue, 09 Apr 2019) $ #$Revision: 214564 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/15/2021572.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_2021572 _cell_angle_alpha 90.000 _cell_angle_beta 109.600 _cell_angle_gamma 90.000 _cell_length_a 43.1298 _cell_length_b 5.7944 _cell_length_c 15.2645 _exptl_crystal_F_000 1632.00 _reflns_d_resolution_high 0.7693 _cod_data_source_file jx3032bzmdmlcsup8.hkl _cod_data_source_block bzmdmlc _shelx_title ' mo_BZMD_MLC_0m_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 544.09 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 6 0 0 881.38 766.70 23.95 o 8 0 0 10444.03 8852.48 196.06 o 10 0 0 13256.45 12336.78 271.97 o 12 0 0 7942.54 7342.15 171.88 o 14 0 0 1364.75 1299.96 43.73 o 16 0 0 12033.78 11848.70 272.06 o 18 0 0 3506.72 3721.73 200.97 o 20 0 0 1990.00 1752.71 187.93 o 22 0 0 3167.60 3379.60 179.88 o 24 0 0 1.78 18.50 17.12 o 26 0 0 465.52 562.83 61.04 o 28 0 0 647.43 652.97 80.46 o 30 0 0 16905.22 18171.37 909.22 o 32 0 0 1947.15 1711.75 188.11 o 34 0 0 500.58 460.59 61.37 o 36 0 0 415.84 452.04 63.67 o 38 0 0 21.03 45.39 33.31 o 40 0 0 210.20 244.36 50.10 o 42 0 0 62.45 61.10 40.69 o 44 0 0 16.24 61.40 42.52 o 46 0 0 0.54 -35.19 35.19 o 48 0 0 66.39 65.86 49.84 o 50 0 0 7.96 66.25 65.64 o 52 0 0 355.70 494.05 195.67 o 1 1 0 2671.94 2913.54 49.56 o 3 1 0 44983.61 46406.98 593.45 o 5 1 0 12746.37 11975.40 169.23 o 7 1 0 29.49 6.06 7.36 o 9 1 0 5128.75 4914.39 79.96 o 11 1 0 25708.25 22213.00 406.09 o 13 1 0 488.06 473.83 16.90 o 15 1 0 3676.27 3424.71 62.63 o 17 1 0 784.47 742.30 33.41 o 19 1 0 2598.05 2626.46 84.87 o 21 1 0 71.99 42.71 15.00 o 23 1 0 492.70 437.83 30.15 o 25 1 0 1190.44 1069.03 44.20 o 27 1 0 760.13 767.20 38.76 o 29 1 0 2257.62 2344.21 75.59 o 31 1 0 383.20 343.38 36.85 o 33 1 0 467.85 447.62 92.91 o 35 1 0 2401.92 2273.37 91.64 o 37 1 0 34.94 20.68 28.82 o 39 1 0 823.56 844.77 71.06 o 41 1 0 2.91 12.59 24.90 o 43 1 0 90.46 59.41 50.11 o 45 1 0 64.73 76.80 30.98 o 47 1 0 75.33 144.03 30.48 o 49 1 0 0.00 -6.63 49.42 o 51 1 0 0.04 -17.77 60.19 o 0 2 0 760.12 843.06 33.50 o 2 2 0 90.02 111.92 20.64 o 4 2 0 187.25 264.10 34.91 o 6 2 0 47732.63 50951.79 688.84 o 8 2 0 8261.48 8069.37 133.20 o 10 2 0 136.73 128.08 10.98 o 12 2 0 652.66 727.86 52.05 o 14 2 0 422.28 413.99 20.03 o 16 2 0 525.18 520.30 23.65 o 18 2 0 1506.85 1510.74 43.62 o 20 2 0 64.07 37.53 13.24 o 22 2 0 19.40 10.32 11.23 o 24 2 0 43.99 39.88 15.39 o 26 2 0 1450.23 1386.57 69.90 o 28 2 0 1991.57 2093.83 68.67 o 30 2 0 63.16 76.74 19.14 o 32 2 0 118.13 86.48 35.12 o 34 2 0 77.10 96.43 27.17 o 36 2 0 490.38 501.98 56.89 o 38 2 0 625.51 622.58 91.47 o 40 2 0 54.90 35.92 26.09 o 42 2 0 3.32 64.63 34.98 o 44 2 0 0.98 -13.12 59.75 o 46 2 0 23.85 18.85 47.03 o 48 2 0 0.54 -6.88 46.77 o 50 2 0 0.07 4.51 58.10 o 1 3 0 3265.38 3280.54 66.93 o 3 3 0 9563.56 10134.12 165.83 o 5 3 0 2081.97 2269.98 64.89 o 7 3 0 1.79 -5.08 16.18 o 9 3 0 5083.38 5649.43 209.03 o 11 3 0 128.34 133.29 19.61 o 13 3 0 149.19 120.00 16.76 o 15 3 0 1827.67 1822.25 72.07 o 17 3 0 38.85 14.68 13.41 o 19 3 0 771.06 814.67 55.71 o 21 3 0 40.37 103.23 60.74 o 23 3 0 1283.38 1333.69 89.71 o 25 3 0 213.74 185.06 32.26 o 27 3 0 313.04 235.50 36.53 o 29 3 0 1362.62 1194.95 91.16 o 31 3 0 1049.53 1082.76 170.60 o 33 3 0 55.06 68.86 31.34 o 35 3 0 885.84 977.61 125.06 o 37 3 0 183.03 137.56 45.42 o 39 3 0 2.53 5.65 30.68 o 41 3 0 200.04 198.74 53.34 o 43 3 0 7.65 -3.67 43.06 o 45 3 0 87.13 165.65 46.74 o 47 3 0 6.49 92.70 41.51 o 0 4 0 1994.02 2048.37 78.95 o 2 4 0 2943.28 2917.79 69.70 o 4 4 0 2321.35 2495.04 67.39 o 6 4 0 64.61 38.48 14.85 o 8 4 0 2575.24 2733.10 79.26 o 10 4 0 716.64 789.09 72.45 o 12 4 0 8.25 43.43 19.79 o 14 4 0 854.21 977.51 49.94 o 16 4 0 240.36 311.68 43.10 o 18 4 0 325.85 338.18 27.79 o 20 4 0 213.67 173.13 34.82 o 22 4 0 1801.47 1750.22 88.67 o 24 4 0 1586.67 1416.54 83.00 o 26 4 0 433.56 335.92 57.04 o 28 4 0 21.05 5.74 54.12 o 30 4 0 221.55 152.19 37.46 o 32 4 0 378.15 378.82 54.13 o 34 4 0 10.28 60.64 53.13 o 36 4 0 21.20 27.53 35.70 o 38 4 0 14.45 -22.14 41.99 o 40 4 0 109.89 139.92 43.58 o 42 4 0 15.77 -8.26 58.49 o 44 4 0 0.08 18.11 76.21 o 1 5 0 1889.41 2018.64 62.34 o 3 5 0 2534.64 2561.06 72.25 o 5 5 0 885.48 887.33 42.12 o 7 5 0 229.34 211.28 28.82 o 9 5 0 2059.22 2164.63 76.15 o 11 5 0 3523.78 3648.83 150.95 o 13 5 0 6.30 -10.77 28.85 o 15 5 0 68.54 88.03 39.76 o 17 5 0 219.36 193.10 30.37 o 19 5 0 167.93 155.40 25.84 o 21 5 0 20.88 18.87 31.39 o 23 5 0 83.29 79.11 38.17 o 25 5 0 68.16 51.71 34.88 o 27 5 0 14.62 35.05 51.45 o 29 5 0 153.26 120.33 49.77 o 31 5 0 1.65 7.97 38.85 o 33 5 0 17.26 37.48 46.71 o 35 5 0 40.21 44.39 77.29 o 37 5 0 202.56 96.14 54.75 o 39 5 0 1.52 -38.70 38.70 o 0 6 0 1352.11 1382.06 80.74 o 2 6 0 283.64 270.78 30.07 o 4 6 0 0.98 -22.20 22.20 o 6 6 0 35.38 46.57 22.71 o 8 6 0 88.79 91.85 29.30 o 10 6 0 138.77 166.30 34.18 o 12 6 0 77.76 138.94 30.04 o 14 6 0 115.04 152.50 40.87 o 16 6 0 0.01 -8.61 30.89 o 18 6 0 71.36 137.15 45.64 o 20 6 0 221.47 412.82 117.80 o 22 6 0 139.83 106.44 46.51 o 24 6 0 41.11 68.31 68.60 o 26 6 0 0.35 -20.50 102.21 o 28 6 0 173.56 124.13 50.41 o 30 6 0 34.81 54.95 74.82 o 1 7 0 116.55 145.21 32.35 o 3 7 0 33.14 7.79 41.79 o 5 7 0 22.40 -15.07 30.25 o 7 7 0 2.00 -24.00 69.81 o 9 7 0 2.25 -16.65 40.40 o 11 7 0 72.07 87.84 36.09 o 13 7 0 105.58 127.26 38.58 o 15 7 0 23.67 17.90 39.19 o 17 7 0 154.03 110.13 48.63 o 19 7 0 63.82 87.07 80.08 o -53 1 1 15.73 2.70 34.56 o -51 1 1 0.41 -29.44 29.44 o -49 1 1 0.22 -9.75 30.26 o -47 1 1 129.36 120.99 33.17 o -45 1 1 5.11 26.89 26.76 o -43 1 1 24.77 53.16 22.99 o -41 1 1 267.59 303.67 34.94 o -39 1 1 886.95 876.42 57.90 o -37 1 1 1.52 20.44 32.64 o -35 1 1 1844.76 1911.99 120.82 o -33 1 1 2415.83 2363.24 144.87 o -31 1 1 398.57 396.68 36.65 o -29 1 1 405.11 398.73 36.88 o -27 1 1 3201.92 2951.01 87.38 o -25 1 1 161.83 150.75 20.83 o -23 1 1 1292.39 1330.43 48.98 o -21 1 1 2485.64 2520.94 64.68 o -19 1 1 5753.72 5236.34 99.91 o -17 1 1 16078.62 16516.24 268.26 o -15 1 1 19343.74 18518.38 332.18 o -13 1 1 366.44 373.16 22.83 o -11 1 1 9960.94 8998.26 148.35 o -9 1 1 7985.04 7441.72 120.02 o -7 1 1 33558.45 31396.45 440.28 o -5 1 1 27686.54 28336.82 380.68 o -3 1 1 297.21 313.73 16.63 o -1 1 1 96.03 115.73 6.91 o 1 1 1 2984.16 2841.56 44.42 o 3 1 1 35965.13 37102.80 496.37 o 5 1 1 10817.84 10908.01 161.51 o 7 1 1 4380.58 4091.39 73.34 o 9 1 1 3764.74 3755.65 89.43 o 11 1 1 190.30 165.59 21.23 o 13 1 1 11951.20 12426.13 270.86 o 15 1 1 637.54 596.72 30.83 o 17 1 1 33.10 36.30 9.25 o 19 1 1 234.21 296.26 60.09 o 21 1 1 80.93 60.75 15.76 o 23 1 1 0.58 -5.45 15.22 o 25 1 1 1022.43 1030.26 61.31 o 27 1 1 1363.98 1606.65 66.03 o 29 1 1 1509.70 1454.05 104.96 o 31 1 1 399.27 374.91 46.76 o 33 1 1 3851.57 4106.84 135.55 o 35 1 1 89.19 33.87 31.88 o 37 1 1 200.76 218.32 34.12 o 39 1 1 101.78 126.15 30.65 o 41 1 1 218.80 179.25 35.43 o 43 1 1 114.51 74.36 33.07 o 45 1 1 3.79 -18.80 47.96 o 47 1 1 112.05 136.19 32.55 o 49 1 1 13.31 18.35 25.04 o 51 1 1 41.15 70.41 39.02 o -50 2 1 30.57 35.80 33.38 o -48 2 1 66.08 96.23 36.81 o -46 2 1 63.80 41.71 34.69 o -44 2 1 202.68 231.04 45.89 o -42 2 1 39.30 81.47 73.03 o -40 2 1 0.29 -17.01 22.05 o -38 2 1 1323.64 1266.96 111.50 o -36 2 1 238.42 300.98 33.68 o -34 2 1 91.32 96.79 23.33 o -32 2 1 1079.19 1026.83 49.41 o -30 2 1 1055.05 1121.51 77.20 o -28 2 1 1355.13 1386.18 69.79 o -26 2 1 34.83 20.28 13.73 o -24 2 1 372.52 356.32 29.49 o -22 2 1 404.82 472.39 35.82 o -20 2 1 252.53 267.44 39.37 o -18 2 1 451.07 452.06 26.84 o -16 2 1 5156.36 5080.72 103.78 o -14 2 1 10792.86 11118.04 201.73 o -12 2 1 8704.96 8608.21 131.81 o -10 2 1 0.44 -6.24 6.24 o -8 2 1 5282.48 5164.47 83.19 o -6 2 1 1121.04 1111.13 26.13 o -4 2 1 2155.56 2127.93 41.09 o -2 2 1 516.47 629.84 28.77 o 0 2 1 4095.13 4105.25 70.16 o 2 2 1 3578.40 3599.20 73.93 o 4 2 1 9708.90 10148.07 157.04 o 6 2 1 85.90 88.52 13.65 o 8 2 1 286.79 326.58 14.99 o 10 2 1 355.09 329.17 18.79 o 12 2 1 779.50 778.91 55.90 o 14 2 1 432.57 600.16 69.31 o 16 2 1 9698.44 10390.32 221.78 o 18 2 1 116.37 94.91 17.08 o 20 2 1 1442.50 1259.33 55.85 o 22 2 1 193.15 193.94 27.09 o 24 2 1 775.53 698.80 38.16 o 26 2 1 170.36 160.87 26.91 o 28 2 1 4.54 -12.10 13.53 o 30 2 1 13.96 22.93 17.73 o 32 2 1 942.68 941.22 78.69 o 34 2 1 28.50 24.71 26.00 o 36 2 1 153.46 85.08 32.43 o 38 2 1 3.44 -20.19 20.19 o 40 2 1 145.22 65.61 45.71 o 42 2 1 53.99 25.20 27.54 o 44 2 1 0.29 -5.07 30.63 o 46 2 1 26.08 35.65 32.54 o 48 2 1 2.69 3.01 59.16 o -49 3 1 12.69 -1.93 35.15 o -47 3 1 10.41 -30.02 30.02 o -45 3 1 60.80 12.26 37.24 o -43 3 1 31.85 60.78 37.41 o -41 3 1 46.42 58.59 33.66 o -39 3 1 200.06 186.48 55.05 o -37 3 1 322.17 345.70 49.80 o -35 3 1 22.66 16.09 28.25 o -33 3 1 35.78 49.23 24.12 o -31 3 1 401.22 501.27 92.57 o -29 3 1 230.02 203.74 36.11 o -27 3 1 307.08 250.76 28.77 o -25 3 1 1904.55 1832.16 97.77 o -23 3 1 574.14 540.94 37.24 o -21 3 1 327.38 336.18 45.46 o -19 3 1 45.67 88.07 17.62 o -17 3 1 107.35 155.67 19.63 o -15 3 1 306.94 304.62 25.22 o -13 3 1 143.80 162.48 22.19 o -11 3 1 4320.35 4040.29 103.62 o -9 3 1 357.83 313.55 29.26 o -7 3 1 1711.45 1808.12 49.09 o -5 3 1 313.32 416.19 25.55 o -3 3 1 4697.67 4744.18 96.34 o -1 3 1 2473.46 2449.64 54.55 o 1 3 1 268.99 731.75 186.67 o 3 3 1 936.50 1124.91 44.73 o 5 3 1 486.45 540.89 28.85 o 7 3 1 134.21 171.64 22.97 o 9 3 1 1.88 -11.42 11.42 o 11 3 1 5.33 25.71 19.11 o 13 3 1 156.32 199.61 17.44 o 15 3 1 46.88 103.39 20.04 o 17 3 1 3347.44 3227.15 119.19 o 19 3 1 300.15 649.51 198.00 o 21 3 1 288.71 297.74 39.09 o 23 3 1 167.00 184.34 36.46 o 25 3 1 977.41 1217.38 91.45 o 27 3 1 5710.69 5425.08 229.50 o 29 3 1 126.55 79.02 56.46 o 31 3 1 424.18 400.92 70.88 o 33 3 1 124.21 111.94 32.83 o 35 3 1 153.60 196.06 42.59 o 37 3 1 3.81 -30.88 30.88 o 39 3 1 2.33 -5.03 30.78 o 41 3 1 4.97 17.59 33.75 o 43 3 1 0.42 6.46 31.42 o 45 3 1 5.92 60.95 44.62 o 47 3 1 132.73 105.30 51.51 o -44 4 1 3.00 18.95 40.37 o -42 4 1 208.90 105.51 82.91 o -40 4 1 40.57 85.17 58.16 o -38 4 1 5.96 28.66 34.89 o -36 4 1 57.06 42.67 50.31 o -34 4 1 77.14 41.46 35.64 o -32 4 1 798.59 1017.04 91.43 o -30 4 1 2010.81 2123.09 109.77 o -28 4 1 1763.84 1718.12 168.82 o -26 4 1 75.92 84.65 31.76 o -24 4 1 1512.79 1594.51 98.50 o -22 4 1 835.25 870.94 49.21 o -20 4 1 4.91 59.33 27.82 o -18 4 1 67.54 124.66 28.63 o -16 4 1 260.50 391.14 46.03 o -14 4 1 14.38 17.08 27.30 o -12 4 1 2967.37 2952.94 188.03 o -10 4 1 371.30 364.43 47.80 o -8 4 1 1761.79 1632.97 62.96 o -6 4 1 140.02 173.28 23.35 o -4 4 1 534.02 533.10 38.74 o -2 4 1 764.04 1095.84 73.60 o 0 4 1 1377.85 1509.20 46.74 o 2 4 1 2045.47 2155.43 61.09 o 4 4 1 216.03 217.97 21.84 o 6 4 1 35.51 7.22 17.62 o 8 4 1 1503.85 1565.76 93.27 o 10 4 1 412.81 386.01 49.87 o 12 4 1 113.07 120.42 22.46 o 14 4 1 677.19 539.64 40.95 o 16 4 1 238.55 157.14 31.20 o 18 4 1 3236.49 3313.85 119.01 o 20 4 1 225.58 231.07 55.80 o 22 4 1 336.71 389.72 97.68 o 24 4 1 2400.80 2273.65 171.96 o 26 4 1 70.30 81.57 42.04 o 28 4 1 3.27 40.99 31.01 o 30 4 1 884.65 813.19 109.50 o 32 4 1 333.56 325.14 54.39 o 34 4 1 4.18 -14.19 31.02 o 36 4 1 0.22 9.09 34.05 o 38 4 1 48.59 51.97 68.94 o 40 4 1 0.33 45.25 36.38 o 42 4 1 92.86 44.99 42.18 o -39 5 1 38.38 25.82 45.06 o -37 5 1 43.57 18.21 34.44 o -35 5 1 66.57 13.46 39.29 o -33 5 1 27.42 -40.61 73.57 o -31 5 1 3.44 -27.76 38.84 o -29 5 1 12.92 -10.18 30.64 o -27 5 1 188.53 126.89 41.72 o -25 5 1 28.12 -20.61 30.45 o -23 5 1 5.59 28.22 20.83 o -21 5 1 221.65 199.85 35.64 o -19 5 1 236.74 220.50 31.79 o -17 5 1 29.03 21.17 24.24 o -15 5 1 3.24 -32.03 35.15 o -13 5 1 3471.21 3731.42 118.10 o -11 5 1 864.07 1019.18 121.60 o -9 5 1 614.04 548.36 44.03 o -7 5 1 1213.14 1328.34 54.66 o -5 5 1 59.29 106.87 29.88 o -3 5 1 168.17 201.52 23.14 o -1 5 1 3.05 34.84 16.94 o 1 5 1 594.37 616.43 38.92 o 3 5 1 89.54 98.77 20.74 o 5 5 1 148.52 218.15 37.04 o 7 5 1 45.68 24.13 30.48 o 9 5 1 792.31 873.15 59.98 o 11 5 1 154.65 181.09 31.22 o 13 5 1 873.42 1008.48 81.04 o 15 5 1 627.70 654.59 74.47 o 17 5 1 3019.17 2984.16 114.03 o 19 5 1 500.23 695.92 79.90 o 21 5 1 345.72 291.81 60.16 o 23 5 1 28.44 47.01 40.86 o 25 5 1 38.98 10.28 63.11 o 27 5 1 130.35 30.91 69.25 o 29 5 1 62.96 22.28 71.40 o 31 5 1 21.32 6.58 47.25 o 33 5 1 45.22 88.39 41.14 o 35 5 1 29.99 79.56 41.31 o 37 5 1 0.00 44.12 46.82 o -32 6 1 48.33 -56.05 100.08 o -30 6 1 3.66 -53.41 53.41 o -28 6 1 0.00 104.89 41.98 o -26 6 1 54.14 44.81 81.24 o -24 6 1 3.81 -35.20 35.20 o -22 6 1 7.03 41.82 31.56 o -20 6 1 89.80 57.33 33.07 o -18 6 1 77.92 87.87 39.35 o -16 6 1 348.31 306.36 39.46 o -14 6 1 29.98 36.17 25.71 o -12 6 1 277.61 296.21 37.10 o -10 6 1 33.44 61.37 31.90 o -8 6 1 2.82 52.13 40.68 o -6 6 1 74.58 106.18 31.11 o -4 6 1 81.97 80.36 22.45 o -2 6 1 0.32 9.04 18.80 o 0 6 1 0.01 -0.39 18.42 o 2 6 1 2.86 -4.50 21.02 o 4 6 1 172.99 132.69 27.79 o 6 6 1 200.22 202.09 36.85 o 8 6 1 291.63 350.60 69.94 o 10 6 1 38.70 -19.06 32.50 o 12 6 1 302.74 241.00 53.03 o 14 6 1 9.29 42.16 39.28 o 16 6 1 66.40 39.07 25.85 o 18 6 1 10.94 105.84 87.75 o 20 6 1 48.62 90.09 53.51 o 22 6 1 6.68 49.58 40.48 o 24 6 1 31.11 13.00 55.31 o 26 6 1 62.67 37.10 46.96 o 28 6 1 16.21 -51.35 73.33 o 30 6 1 84.21 154.98 51.56 o -19 7 1 0.16 -22.56 33.00 o -17 7 1 141.28 92.48 35.21 o -15 7 1 72.34 133.86 53.15 o -13 7 1 3.27 -21.63 37.22 o -11 7 1 5.19 1.08 32.82 o -9 7 1 136.52 116.92 33.88 o -7 7 1 4.04 17.35 26.23 o -5 7 1 72.54 28.13 28.81 o -3 7 1 168.47 184.93 36.76 o -1 7 1 65.93 102.58 28.53 o 1 7 1 4.93 36.32 38.55 o 3 7 1 92.40 102.85 46.33 o 5 7 1 20.31 37.81 40.14 o 7 7 1 7.05 -14.65 36.37 o 9 7 1 45.35 85.76 43.42 o 11 7 1 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