#------------------------------------------------------------------------------ #$Date: 2022-10-21 04:51:57 +0300 (Fri, 21 Oct 2022) $ #$Revision: 278679 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/41/2244199.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_2244199 _cell_angle_alpha 90.000 _cell_angle_beta 96.294 _cell_angle_gamma 90.000 _cell_length_a 4.9172 _cell_length_b 12.7016 _cell_length_c 11.8573 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.7688 _cod_data_source_file vm2272Isup2.hkl _cod_data_source_block I _shelx_title ' m22158 : P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 69.18 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 233.49 237.56 4.16 o 4 0 0 1229.62 1210.31 18.11 o 6 0 0 0.60 0.63 1.37 o 2 1 0 73.87 82.97 1.43 o 3 1 0 294.29 266.97 3.19 o 4 1 0 350.97 345.12 4.94 o 5 1 0 48.77 49.31 2.12 o 6 1 0 101.24 98.21 5.33 o 0 2 0 227.94 221.65 3.84 o 1 2 0 2169.87 2187.91 46.84 o 2 2 0 604.59 607.82 6.51 o 3 2 0 968.93 997.77 9.97 o 4 2 0 43.17 45.46 1.76 o 5 2 0 742.67 739.13 14.17 o 6 2 0 5.42 3.70 2.47 o 1 3 0 39.91 40.43 0.62 o 2 3 0 27.93 25.99 0.65 o 3 3 0 99.33 91.25 1.57 o 4 3 0 469.02 473.20 6.06 o 5 3 0 0.13 0.77 0.59 o 6 3 0 119.51 116.41 3.99 o 1 4 0 1050.03 1019.96 28.64 o 2 4 0 1918.13 2046.29 34.03 o 3 4 0 38.10 38.85 1.01 o 4 4 0 130.48 120.31 2.51 o 5 4 0 37.70 33.07 1.66 o 6 4 0 74.41 73.04 2.56 o 1 5 0 75.57 79.24 1.11 o 2 5 0 1.01 1.95 0.25 o 3 5 0 63.34 44.04 1.05 o 4 5 0 52.05 49.43 1.56 o 5 5 0 549.91 549.13 8.26 o 6 5 0 30.08 30.83 1.83 o 0 6 0 2.47 12.35 0.65 o 1 6 0 1042.55 1008.46 8.86 o 2 6 0 279.16 289.83 3.02 o 3 6 0 485.00 496.45 5.10 o 4 6 0 103.46 108.86 2.63 o 5 6 0 26.23 26.84 1.51 o 1 7 0 22.31 17.27 0.53 o 2 7 0 125.18 124.55 1.74 o 3 7 0 394.82 370.19 5.29 o 4 7 0 419.74 412.11 7.11 o 5 7 0 1.05 2.26 0.84 o 0 8 0 1.67 -0.28 0.28 o 1 8 0 1289.67 1248.58 10.57 o 2 8 0 26.35 27.26 0.97 o 3 8 0 137.86 138.00 2.25 o 4 8 0 268.48 272.00 4.70 o 5 8 0 276.66 276.25 6.35 o 1 9 0 2.31 3.44 0.36 o 2 9 0 54.76 54.01 1.33 o 3 9 0 737.02 715.97 10.66 o 4 9 0 25.57 25.03 1.47 o 5 9 0 956.68 948.84 22.59 o 0 10 0 420.40 462.78 7.20 o 1 10 0 511.20 508.31 5.06 o 2 10 0 2.84 2.84 0.41 o 3 10 0 28.31 30.13 1.35 o 4 10 0 181.33 184.09 4.26 o 5 10 0 23.71 23.91 2.03 o 1 11 0 59.54 48.63 1.36 o 2 11 0 98.62 100.32 2.16 o 3 11 0 102.76 102.01 4.52 o 4 11 0 145.08 147.24 4.35 o 0 12 0 196.26 152.90 3.90 o 1 12 0 354.34 353.95 5.20 o 2 12 0 80.38 82.02 2.19 o 3 12 0 432.72 429.65 7.58 o 4 12 0 4.48 5.35 1.11 o 1 13 0 156.08 144.51 4.56 o 2 13 0 16.18 18.07 1.51 o 3 13 0 33.98 35.26 1.91 o 0 14 0 342.23 355.86 16.06 o 1 14 0 10.54 13.92 1.39 o 2 14 0 469.26 487.51 7.70 o 3 14 0 7.43 8.33 1.20 o 1 15 0 2.94 2.71 0.90 o 2 15 0 11.10 10.69 1.18 o 0 16 0 48.29 42.06 2.85 o 1 16 0 249.86 251.99 7.59 o -5 0 1 296.25 312.99 15.62 o -3 0 1 247.24 247.19 4.34 o -1 0 1 16.40 18.25 0.54 o 1 0 1 354.17 352.05 6.27 o 3 0 1 804.57 861.21 12.86 o 5 0 1 950.80 925.86 17.53 o -6 1 1 99.56 99.78 3.60 o -5 1 1 72.01 74.76 2.88 o -4 1 1 170.83 160.80 2.87 o -3 1 1 4.61 8.36 0.54 o -2 1 1 2332.05 2335.35 78.93 o -1 1 1 207.32 196.53 3.09 o 0 1 1 29.99 31.69 0.37 o 1 1 1 670.73 745.32 21.26 o 2 1 1 215.46 196.94 3.94 o 3 1 1 878.08 915.51 8.79 o 4 1 1 407.25 394.06 5.25 o 5 1 1 0.45 0.94 0.73 o 6 1 1 0.67 0.76 0.94 o -6 2 1 415.09 414.32 8.81 o -5 2 1 361.40 382.92 6.23 o -4 2 1 231.06 227.58 3.27 o -3 2 1 217.72 248.43 2.88 o -2 2 1 4.65 6.10 0.36 o 0 2 1 1028.45 1012.05 17.23 o 1 2 1 961.33 922.30 15.77 o 3 2 1 75.66 78.37 1.53 o 4 2 1 390.64 374.80 5.34 o 5 2 1 66.08 64.22 2.36 o 6 2 1 180.99 191.49 5.50 o -6 3 1 154.74 145.74 6.45 o -5 3 1 78.41 80.90 2.64 o -4 3 1 581.58 567.02 6.47 o -3 3 1 35.63 24.48 0.77 o -2 3 1 330.77 321.53 3.24 o -1 3 1 3158.98 3131.17 91.12 o 0 3 1 98.41 83.32 0.97 o 1 3 1 75.46 76.96 0.94 o 2 3 1 9.40 2.44 0.29 o 3 3 1 1363.96 1361.50 12.04 o 4 3 1 224.01 216.47 3.66 o 5 3 1 487.30 485.45 7.47 o 6 3 1 1.11 2.03 0.83 o -6 4 1 187.76 180.37 6.39 o -5 4 1 245.98 257.54 4.79 o -4 4 1 17.01 17.94 0.89 o -3 4 1 2.32 2.12 0.31 o -2 4 1 186.69 186.31 2.16 o -1 4 1 8.42 7.25 0.29 o 0 4 1 82.65 86.59 1.07 o 1 4 1 0.41 0.37 0.14 o 2 4 1 41.74 44.32 0.92 o 3 4 1 831.32 841.30 7.85 o 4 4 1 62.00 66.66 1.83 o 5 4 1 142.79 166.84 4.48 o 6 4 1 44.58 49.29 2.16 o -6 5 1 225.79 223.45 5.26 o -5 5 1 57.36 55.21 2.91 o -4 5 1 169.73 157.62 2.77 o -3 5 1 117.89 126.11 2.03 o -2 5 1 1344.54 1360.76 13.68 o -1 5 1 1514.67 1545.31 25.79 o 0 5 1 3817.32 3847.21 114.62 o 1 5 1 164.73 153.01 1.95 o 2 5 1 607.19 594.69 5.59 o 3 5 1 0.92 0.03 0.25 o 4 5 1 482.52 459.73 7.43 o 5 5 1 38.77 32.12 1.66 o 6 5 1 9.40 13.48 2.29 o -5 6 1 84.34 77.02 2.49 o -4 6 1 116.44 110.05 2.51 o -3 6 1 152.71 171.30 2.33 o -2 6 1 10.01 8.95 0.45 o -1 6 1 833.82 860.32 7.68 o 0 6 1 1708.36 1826.57 31.17 o 1 6 1 686.13 675.95 5.96 o 2 6 1 388.73 415.11 4.25 o 3 6 1 60.15 55.61 1.20 o 4 6 1 1.31 4.15 0.94 o 5 6 1 0.21 -0.22 0.66 o -5 7 1 313.47 310.59 6.03 o -4 7 1 20.02 18.34 1.12 o -3 7 1 2485.04 2440.37 21.88 o -2 7 1 21.69 23.71 0.69 o -1 7 1 2494.27 2620.26 41.83 o 0 7 1 391.80 436.07 4.32 o 1 7 1 216.91 182.40 2.15 o 2 7 1 46.59 43.01 1.00 o 3 7 1 892.73 897.08 8.01 o 4 7 1 66.62 56.47 1.62 o 5 7 1 23.52 23.04 1.60 o -5 8 1 83.48 86.99 2.88 o -4 8 1 33.27 33.61 1.35 o -3 8 1 0.10 -0.06 0.33 o -2 8 1 17.51 14.94 0.62 o -1 8 1 97.36 103.44 1.62 o 0 8 1 95.46 108.54 1.68 o 1 8 1 393.31 377.31 3.81 o 2 8 1 67.12 63.31 1.30 o 3 8 1 39.77 41.13 1.48 o 4 8 1 146.72 152.50 4.78 o 5 8 1 3.07 3.93 0.92 o -5 9 1 6.80 7.88 1.38 o -4 9 1 1.21 -0.17 0.59 o -3 9 1 25.04 27.36 1.17 o -2 9 1 2330.42 2225.73 18.93 o -1 9 1 28.45 26.95 0.85 o 0 9 1 784.34 787.73 7.76 o 1 9 1 13.93 16.97 0.62 o 2 9 1 2619.29 2551.67 22.94 o 3 9 1 96.01 96.99 3.49 o 4 9 1 76.38 80.72 3.06 o 5 9 1 5.17 7.76 1.51 o -5 10 1 199.43 213.54 6.28 o -4 10 1 28.09 30.95 1.39 o -3 10 1 60.98 66.76 2.02 o -2 10 1 119.67 124.96 2.58 o -1 10 1 227.56 216.43 2.70 o 0 10 1 0.43 0.01 0.32 o 1 10 1 228.62 226.16 2.91 o 2 10 1 850.86 823.98 8.38 o 3 10 1 55.77 56.40 2.66 o 4 10 1 174.61 161.70 4.59 o -4 11 1 0.29 -0.02 0.58 o -3 11 1 1671.26 1683.59 22.59 o -2 11 1 205.60 204.38 3.28 o -1 11 1 855.32 806.71 8.62 o 0 11 1 0.93 0.69 0.35 o 1 11 1 456.33 462.06 5.24 o 2 11 1 22.67 22.49 1.10 o 3 11 1 114.44 119.51 3.73 o 4 11 1 205.11 212.43 5.54 o -4 12 1 15.94 15.55 1.44 o -3 12 1 175.96 171.72 3.68 o -2 12 1 37.66 37.61 1.46 o -1 12 1 5.04 3.70 0.55 o 0 12 1 176.49 155.11 2.96 o 1 12 1 90.91 87.94 2.10 o 2 12 1 124.27 125.22 2.74 o 3 12 1 0.04 0.60 0.63 o 4 12 1 7.77 5.42 1.31 o -3 13 1 0.09 -0.58 0.70 o -2 13 1 313.28 318.93 5.10 o -1 13 1 313.05 302.22 4.76 o 0 13 1 602.30 562.38 9.93 o 1 13 1 71.16 73.29 2.56 o 2 13 1 247.91 239.67 4.69 o 3 13 1 11.68 12.03 1.57 o -3 14 1 16.87 21.17 2.67 o -2 14 1 10.44 13.61 1.42 o -1 14 1 1.93 3.16 0.84 o 0 14 1 0.50 -0.64 0.71 o 1 14 1 8.90 11.09 1.20 o 2 14 1 1.56 2.75 0.77 o 3 14 1 145.60 142.78 4.56 o -2 15 1 144.83 150.84 4.83 o -1 15 1 238.11 224.82 4.95 o 0 15 1 33.71 39.22 1.83 o 1 15 1 170.56 170.40 4.24 o 2 15 1 35.70 29.66 1.71 o -1 16 1 60.29 73.33 2.77 o 0 16 1 22.83 27.98 1.77 o 1 16 1 32.96 39.18 2.13 o -6 0 2 233.12 232.57 6.86 o -4 0 2 1415.97 1421.64 21.18 o -2 0 2 788.38 775.24 13.11 o 0 0 2 1435.63 1360.78 28.76 o 2 0 2 1056.31 1050.13 32.56 o 4 0 2 116.99 132.44 3.61 o 6 0 2 76.59 89.19 10.44 o -6 1 2 264.84 270.35 6.12 o -5 1 2 51.76 57.26 2.34 o -4 1 2 26.38 22.04 0.96 o -3 1 2 931.89 947.25 9.47 o -2 1 2 78.90 95.49 1.90 o 0 1 2 1168.18 1113.93 25.62 o 1 1 2 711.49 732.28 14.80 o 2 1 2 14.62 15.30 0.72 o 3 1 2 51.74 53.68 1.18 o 4 1 2 244.51 246.06 5.33 o 5 1 2 531.54 535.24 8.00 o 6 1 2 483.12 444.69 10.20 o -6 2 2 0.21 0.12 0.92 o -5 2 2 454.18 446.63 7.67 o -4 2 2 45.69 45.36 1.38 o -3 2 2 3201.13 3157.45 87.28 o -2 2 2 268.53 287.83 3.05 o 0 2 2 393.62 395.80 4.33 o 1 2 2 3077.25 3133.03 81.85 o 2 2 2 384.06 415.16 4.03 o 3 2 2 1145.84 1137.29 13.90 o 4 2 2 25.35 26.74 1.23 o 5 2 2 24.16 24.39 1.42 o 6 2 2 12.38 14.90 2.07 o -6 3 2 6.85 6.26 1.84 o -5 3 2 10.93 10.80 1.17 o -4 3 2 51.66 49.44 1.33 o -3 3 2 522.09 558.87 5.70 o -2 3 2 648.19 617.99 5.86 o -1 3 2 1040.38 1130.16 39.77 o 0 3 2 867.83 854.78 17.40 o 1 3 2 172.97 172.50 2.05 o 2 3 2 267.97 343.29 3.21 o 3 3 2 552.58 550.59 5.50 o 4 3 2 324.41 323.96 4.85 o 5 3 2 29.04 24.72 1.75 o 6 3 2 114.17 106.85 3.14 o -6 4 2 82.47 85.45 3.11 o -5 4 2 53.64 54.90 2.10 o -4 4 2 774.16 762.24 8.21 o -3 4 2 355.06 385.23 4.06 o -2 4 2 541.84 507.73 4.75 o -1 4 2 307.67 315.20 3.18 o 0 4 2 3374.56 3393.34 72.41 o 1 4 2 2143.53 2231.58 34.49 o 2 4 2 654.36 599.32 5.42 o 3 4 2 4.67 6.64 0.47 o 4 4 2 100.20 89.63 2.26 o 5 4 2 13.17 13.33 1.07 o 6 4 2 5.63 2.80 0.98 o -6 5 2 100.53 92.43 3.34 o -5 5 2 26.93 31.96 1.87 o -4 5 2 324.15 326.12 4.47 o -3 5 2 284.78 289.05 3.65 o -2 5 2 173.48 166.20 1.97 o -1 5 2 1232.73 1348.85 22.22 o 0 5 2 88.20 98.35 1.28 o 1 5 2 102.50 120.50 1.57 o 2 5 2 118.17 128.21 1.80 o 3 5 2 97.24 91.37 1.48 o 4 5 2 67.53 66.34 2.48 o 5 5 2 622.14 622.76 9.10 o -5 6 2 57.18 56.77 1.89 o -4 6 2 204.09 214.29 3.87 o -3 6 2 321.04 330.62 3.87 o -2 6 2 540.73 512.60 5.01 o -1 6 2 57.51 40.40 0.86 o 0 6 2 0.09 0.32 0.21 o 1 6 2 706.08 729.31 6.44 o 2 6 2 579.85 572.74 5.65 o 3 6 2 311.66 306.60 3.88 o 4 6 2 74.22 80.74 2.36 o 5 6 2 64.93 61.32 2.38 o -5 7 2 36.57 35.56 1.59 o -4 7 2 0.17 0.49 0.42 o -3 7 2 144.62 142.08 2.30 o -2 7 2 1012.72 1015.21 9.59 o -1 7 2 240.90 266.74 2.79 o 0 7 2 1129.01 1213.93 19.53 o 1 7 2 10.68 11.99 0.50 o 2 7 2 1275.35 1223.71 10.50 o 3 7 2 41.02 37.89 1.19 o 4 7 2 683.16 656.66 11.51 o 5 7 2 1.83 1.66 0.63 o -5 8 2 20.76 22.50 1.55 o -4 8 2 55.49 60.25 1.63 o -3 8 2 491.69 484.11 5.99 o -2 8 2 716.64 699.34 6.65 o -1 8 2 5.13 10.44 0.49 o 0 8 2 365.37 367.74 4.07 o 1 8 2 1638.84 1645.32 13.69 o 2 8 2 1435.50 1382.97 12.39 o 3 8 2 8.82 10.06 0.73 o 4 8 2 190.03 180.27 4.78 o 5 8 2 131.45 127.63 4.37 o -5 9 2 234.32 228.32 9.16 o -4 9 2 39.24 36.39 1.44 o -3 9 2 544.46 539.60 5.99 o -2 9 2 35.58 39.23 1.07 o -1 9 2 43.58 45.35 0.98 o 0 9 2 96.42 96.33 1.62 o 1 9 2 1204.35 1179.68 10.22 o 2 9 2 162.86 165.35 2.39 o 3 9 2 12.39 14.51 1.09 o 4 9 2 4.09 2.10 1.08 o 5 9 2 356.12 364.45 8.10 o -5 10 2 11.62 9.77 1.31 o -4 10 2 156.83 159.58 3.32 o -3 10 2 0.70 0.71 0.43 o -2 10 2 494.54 487.64 5.97 o -1 10 2 77.73 94.17 1.64 o 0 10 2 206.62 191.04 2.68 o 1 10 2 199.79 194.51 2.62 o 2 10 2 1454.71 1445.24 13.67 o 3 10 2 12.85 13.41 1.07 o 4 10 2 42.13 44.48 2.79 o -4 11 2 69.63 67.27 1.94 o -3 11 2 333.59 330.17 5.36 o -2 11 2 181.85 181.04 3.18 o -1 11 2 0.08 0.65 0.36 o 0 11 2 280.07 256.03 3.37 o 1 11 2 41.03 41.86 1.07 o 2 11 2 893.90 892.37 15.42 o 3 11 2 2.95 2.50 0.71 o 4 11 2 547.33 568.46 10.91 o -4 12 2 0.23 1.19 0.72 o -3 12 2 185.01 191.73 4.88 o -2 12 2 154.63 155.35 2.99 o -1 12 2 59.70 54.47 1.54 o 0 12 2 67.47 68.45 1.82 o 1 12 2 398.37 405.34 5.40 o 2 12 2 54.06 50.79 1.85 o 3 12 2 191.54 187.07 5.07 o 4 12 2 117.00 127.92 4.60 o -3 13 2 38.65 43.55 1.79 o -2 13 2 6.53 7.00 0.83 o -1 13 2 120.85 100.35 2.60 o 0 13 2 74.25 75.96 2.09 o 1 13 2 16.42 18.53 1.13 o 2 13 2 50.20 53.15 1.82 o 3 13 2 124.72 120.33 3.46 o -3 14 2 34.28 42.18 2.05 o -2 14 2 216.64 218.34 4.81 o -1 14 2 35.50 37.93 1.62 o 0 14 2 501.71 480.78 7.72 o 1 14 2 99.45 113.09 2.91 o 2 14 2 294.27 296.12 7.21 o 3 14 2 47.72 45.02 2.21 o -2 15 2 24.14 26.95 2.20 o -1 15 2 45.91 46.03 2.55 o 0 15 2 64.27 67.08 2.33 o 1 15 2 70.77 70.11 3.13 o 2 15 2 76.93 91.12 2.87 o -1 16 2 195.75 210.01 5.89 o 0 16 2 14.66 22.04 1.78 o 1 16 2 228.84 257.73 6.44 o -5 0 3 74.82 81.34 3.43 o -3 0 3 77.08 79.28 2.00 o 1 0 3 1.86 2.09 0.27 o 3 0 3 1704.48 1649.19 21.42 o 5 0 3 214.37 220.01 8.69 o -6 1 3 0.40 -0.13 0.72 o -5 1 3 385.55 397.42 6.39 o -4 1 3 282.12 267.16 4.07 o -3 1 3 12.38 14.70 0.61 o -2 1 3 0.19 1.80 0.31 o 1 1 3 526.75 563.26 4.46 o 2 1 3 497.51 552.05 5.25 o 3 1 3 193.20 193.28 2.40 o 4 1 3 1390.82 1345.63 16.03 o 5 1 3 1.22 1.09 0.66 o 6 1 3 65.23 59.03 2.63 o -6 2 3 24.12 27.53 2.68 o -5 2 3 2.52 2.57 0.77 o -4 2 3 121.53 110.48 2.20 o -3 2 3 3.54 4.71 0.42 o -2 2 3 129.18 143.24 1.72 o -1 2 3 9.53 9.61 0.41 o 0 2 3 205.68 206.70 1.99 o 1 2 3 220.39 215.18 2.00 o 2 2 3 989.82 1015.34 9.95 o 3 2 3 138.48 136.12 1.92 o 4 2 3 587.98 584.43 7.55 o 5 2 3 9.14 10.92 1.01 o 6 2 3 148.20 147.05 4.57 o -6 3 3 88.99 94.31 3.65 o -5 3 3 312.98 310.63 5.43 o -4 3 3 129.76 131.62 2.52 o -3 3 3 700.34 722.29 7.14 o -2 3 3 747.86 769.09 7.54 o -1 3 3 1187.89 1121.53 15.98 o 0 3 3 0.07 0.36 0.13 o 1 3 3 2883.57 2737.26 222.94 o 2 3 3 661.81 720.61 6.05 o 3 3 3 50.57 41.51 1.03 o 4 3 3 397.49 376.71 5.38 o 5 3 3 98.55 107.93 2.68 o -6 4 3 278.81 283.63 6.17 o -5 4 3 305.96 308.10 5.43 o -4 4 3 122.60 119.21 2.37 o -3 4 3 9.10 17.70 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