#------------------------------------------------------------------------------ #$Date: 2021-01-26 07:42:09 +0200 (Tue, 26 Jan 2021) $ #$Revision: 261217 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108757.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_2108757 _cell_angle_alpha 90.000 _cell_angle_beta 90.075 _cell_angle_gamma 90.000 _cell_length_a 8.6896 _cell_length_b 10.8910 _cell_length_c 9.5960 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.8130 _cod_data_source_file px50281Cusup3.hkl _cod_data_source_block 1Cu _shelx_title ' 2017_07_11_MN_P1a_N in P21/c #14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.18 _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 0 792.42 746.92 5.06 o 2 0 0 1133.01 966.74 7.47 o 3 0 0 1733.57 1748.79 6.81 o 4 0 0 2635.79 2704.59 17.33 o 5 0 0 6.22 4.58 0.22 o 6 0 0 361.58 357.98 4.61 o 7 0 0 55.10 38.14 0.95 o 8 0 0 617.08 582.46 7.12 o 9 0 0 593.74 605.54 5.14 o 10 0 0 14.81 17.82 1.01 o 1 1 0 7394.94 5650.15 13.83 o 2 1 0 37.30 49.34 0.32 o 3 1 0 232.49 278.27 1.99 o 4 1 0 453.97 503.78 4.22 o 5 1 0 149.13 138.41 0.98 o 6 1 0 53.97 51.04 0.63 o 7 1 0 119.26 110.30 1.06 o 8 1 0 38.87 27.50 0.61 o 9 1 0 175.01 170.66 1.70 o 10 1 0 224.73 219.61 3.83 o 0 2 0 5498.68 4419.66 18.22 o 1 2 0 76.71 58.00 0.35 o 2 2 0 681.42 657.05 2.46 o 3 2 0 1826.09 1793.33 9.24 o 4 2 0 19.87 21.82 0.38 o 5 2 0 390.26 423.47 2.57 o 6 2 0 337.71 340.32 1.96 o 7 2 0 242.43 230.98 1.65 o 8 2 0 8.57 6.59 0.34 o 9 2 0 46.40 42.85 1.01 o 10 2 0 126.01 125.87 2.49 o 1 3 0 237.23 224.54 1.06 o 2 3 0 171.72 157.14 0.83 o 3 3 0 330.53 368.30 1.63 o 4 3 0 77.28 87.35 0.72 o 5 3 0 261.39 258.58 1.42 o 6 3 0 658.05 645.72 4.34 o 7 3 0 452.05 460.55 3.00 o 8 3 0 35.06 30.24 0.67 o 9 3 0 57.10 59.04 1.02 o 10 3 0 90.44 89.53 1.26 o 0 4 0 581.41 562.14 2.67 o 1 4 0 70.81 63.74 0.39 o 2 4 0 2312.52 2410.43 14.29 o 3 4 0 148.21 163.05 1.29 o 4 4 0 152.35 140.08 1.20 o 5 4 0 477.28 467.32 2.09 o 6 4 0 1387.16 1436.38 5.14 o 7 4 0 104.16 104.97 1.01 o 8 4 0 0.75 0.02 0.15 o 9 4 0 29.29 31.26 0.81 o 10 4 0 51.73 50.50 0.81 o 1 5 0 1110.31 1182.95 5.67 o 2 5 0 36.79 25.07 0.36 o 3 5 0 51.86 77.56 0.96 o 4 5 0 36.31 29.85 0.56 o 5 5 0 342.25 337.67 2.20 o 6 5 0 688.98 696.63 3.95 o 7 5 0 2.08 2.62 0.25 o 8 5 0 5.28 4.12 0.34 o 9 5 0 0.37 0.30 0.17 o 0 6 0 1452.15 1439.52 5.42 o 1 6 0 519.09 546.75 2.13 o 2 6 0 1370.67 1564.75 7.64 o 3 6 0 186.47 170.34 1.11 o 4 6 0 287.47 312.37 2.67 o 5 6 0 350.76 354.93 2.53 o 6 6 0 52.45 52.93 0.83 o 7 6 0 0.66 1.39 0.21 o 8 6 0 40.66 42.63 0.98 o 9 6 0 149.21 139.64 1.62 o 1 7 0 41.07 33.37 0.54 o 2 7 0 5.11 5.86 0.21 o 3 7 0 22.65 16.14 0.38 o 4 7 0 135.86 147.13 1.87 o 5 7 0 178.75 198.05 1.44 o 6 7 0 185.10 177.99 2.29 o 7 7 0 226.97 221.69 2.08 o 8 7 0 0.16 0.76 0.20 o 9 7 0 221.38 219.29 1.85 o 0 8 0 31.90 13.66 0.57 o 1 8 0 2.63 2.59 0.20 o 2 8 0 3.29 3.88 0.24 o 3 8 0 863.15 874.25 4.15 o 4 8 0 168.54 151.51 1.44 o 5 8 0 2.56 4.79 0.33 o 6 8 0 96.96 96.93 1.31 o 7 8 0 11.76 11.53 0.46 o 8 8 0 34.36 38.16 0.70 o 1 9 0 369.62 358.37 2.63 o 2 9 0 211.75 214.73 1.66 o 3 9 0 549.54 534.76 4.68 o 4 9 0 224.81 206.32 2.94 o 5 9 0 362.97 342.45 3.25 o 6 9 0 58.93 64.09 1.16 o 7 9 0 11.61 9.28 0.40 o 0 10 0 260.13 275.27 3.48 o 1 10 0 180.26 179.78 1.84 o 2 10 0 61.25 57.59 0.85 o 3 10 0 457.79 449.92 4.09 o 4 10 0 118.59 94.28 1.92 o 5 10 0 67.56 83.41 1.41 o 6 10 0 18.13 20.11 0.68 o 7 10 0 30.70 34.93 1.32 o 1 11 0 71.18 67.91 1.26 o 2 11 0 31.61 34.72 1.01 o 3 11 0 174.08 188.56 2.51 o 4 11 0 127.52 119.34 1.72 o 5 11 0 119.77 126.22 1.69 o 6 11 0 1.63 2.62 0.33 o 0 12 0 31.36 30.67 1.13 o 1 12 0 6.12 7.42 0.48 o 2 12 0 12.45 15.35 0.59 o 3 12 0 0.00 0.53 0.23 o 4 12 0 143.03 146.57 3.33 o 1 13 0 25.03 24.77 0.83 o 2 13 0 6.45 6.32 0.48 o -10 1 1 0.30 0.69 0.18 o -9 1 1 111.95 108.22 1.45 o -8 1 1 0.18 0.44 0.15 o -7 1 1 170.93 182.60 1.37 o -6 1 1 913.49 880.07 7.07 o -5 1 1 101.48 98.29 0.89 o -4 1 1 147.98 169.48 1.13 o -3 1 1 260.19 284.76 1.01 o -2 1 1 76.54 90.58 0.47 o -1 1 1 294.96 261.55 1.02 o 0 1 1 440.22 407.38 1.33 o 1 1 1 38.70 40.67 0.29 o 2 1 1 4164.64 3828.12 11.23 o 3 1 1 1200.11 1216.16 5.90 o 4 1 1 245.67 273.61 1.72 o 5 1 1 7.35 5.62 0.20 o 6 1 1 27.34 28.88 0.60 o 7 1 1 317.84 300.13 2.01 o 8 1 1 41.80 42.95 0.69 o 9 1 1 43.10 43.22 0.89 o 10 1 1 39.87 37.19 0.90 o -10 2 1 33.71 33.57 0.82 o -9 2 1 7.85 7.90 0.40 o -8 2 1 22.91 19.37 0.52 o -7 2 1 10.22 9.18 0.27 o -6 2 1 55.00 55.39 0.73 o -5 2 1 10.00 7.80 0.37 o -4 2 1 88.40 69.09 0.64 o -3 2 1 293.40 290.47 1.88 o -2 2 1 3355.00 3219.87 12.03 o -1 2 1 380.50 335.42 1.34 o 0 2 1 857.00 831.04 2.83 o 1 2 1 2923.53 2754.29 11.59 o 2 2 1 2120.88 2132.74 6.92 o 3 2 1 923.52 980.16 9.93 o 4 2 1 0.85 1.45 0.11 o 5 2 1 1234.56 1268.54 5.19 o 6 2 1 196.73 197.99 1.56 o 7 2 1 257.76 248.66 1.92 o 8 2 1 0.08 0.03 0.15 o 9 2 1 30.71 30.21 0.85 o 10 2 1 1.78 2.30 0.24 o -10 3 1 4.70 5.68 0.34 o -9 3 1 61.53 55.94 1.11 o -8 3 1 232.44 232.39 1.96 o -7 3 1 121.42 120.00 1.02 o -6 3 1 90.98 100.19 2.61 o -5 3 1 295.52 284.39 1.74 o -4 3 1 549.86 585.53 3.48 o -3 3 1 740.49 805.47 4.86 o -2 3 1 1445.55 1499.91 6.20 o -1 3 1 135.57 132.81 0.75 o 0 3 1 102.27 139.43 0.61 o 1 3 1 2315.27 2332.24 4.48 o 2 3 1 238.63 256.49 2.08 o 3 3 1 176.17 189.63 1.44 o 4 3 1 341.19 371.30 2.00 o 5 3 1 429.63 392.53 2.55 o 6 3 1 38.50 38.95 0.71 o 7 3 1 138.89 146.66 1.31 o 8 3 1 0.44 0.57 0.15 o 9 3 1 9.08 9.23 0.40 o 10 3 1 3.10 3.44 0.24 o -10 4 1 16.55 16.19 0.58 o -9 4 1 3.54 4.28 0.31 o -8 4 1 0.31 0.34 0.16 o -7 4 1 147.50 145.06 1.19 o -6 4 1 15.94 16.04 0.47 o -5 4 1 1480.01 1512.28 7.41 o -4 4 1 1.78 3.90 0.65 o -3 4 1 75.19 66.39 0.55 o -2 4 1 1698.07 1731.48 6.27 o -1 4 1 537.13 526.32 1.79 o 0 4 1 379.50 397.34 1.53 o 1 4 1 5.54 3.67 0.10 o 2 4 1 212.49 206.51 1.06 o 3 4 1 555.03 574.04 4.07 o 4 4 1 12.33 11.37 0.33 o 5 4 1 1676.45 1651.60 10.97 o 6 4 1 1.66 1.52 0.17 o 7 4 1 101.93 97.32 0.93 o 8 4 1 71.53 79.43 1.14 o 9 4 1 11.58 14.10 0.51 o 10 4 1 7.23 5.76 0.32 o -9 5 1 60.65 58.22 1.02 o -8 5 1 5.70 6.12 0.36 o -7 5 1 85.70 84.63 1.19 o -6 5 1 101.00 98.64 0.99 o -5 5 1 12.16 15.72 0.46 o -4 5 1 362.02 392.98 2.92 o -3 5 1 690.32 715.69 4.61 o -2 5 1 88.24 81.97 0.93 o -1 5 1 0.18 0.67 0.08 o 0 5 1 128.33 107.24 0.91 o 1 5 1 13.46 21.55 0.31 o 2 5 1 2.53 3.05 0.17 o 3 5 1 488.04 520.14 4.04 o 4 5 1 2.20 1.92 0.18 o 5 5 1 65.75 76.62 0.93 o 6 5 1 623.61 629.97 4.11 o 7 5 1 93.18 99.52 1.24 o 8 5 1 185.15 186.55 1.87 o 9 5 1 204.41 207.84 2.16 o -9 6 1 59.55 61.20 1.00 o -8 6 1 243.24 254.17 2.49 o -7 6 1 10.40 12.80 0.54 o -6 6 1 163.02 167.07 1.33 o -5 6 1 210.62 221.66 1.87 o -4 6 1 466.71 485.84 4.40 o -3 6 1 114.06 133.13 1.40 o -2 6 1 767.49 790.89 5.63 o -1 6 1 147.94 145.45 0.90 o 0 6 1 118.58 134.14 0.81 o 1 6 1 394.44 407.23 2.74 o 2 6 1 748.83 778.00 3.65 o 3 6 1 3.20 5.18 0.22 o 4 6 1 81.73 98.65 1.08 o 5 6 1 24.86 22.35 1.00 o 6 6 1 76.42 82.46 0.88 o 7 6 1 414.66 424.81 4.22 o 8 6 1 194.97 208.83 2.14 o 9 6 1 44.24 50.34 0.97 o -9 7 1 0.19 0.85 0.17 o -8 7 1 198.03 201.77 1.93 o -7 7 1 20.65 17.86 0.65 o -6 7 1 404.31 419.25 2.68 o -5 7 1 141.05 140.14 1.21 o -4 7 1 482.83 460.76 3.89 o -3 7 1 262.78 270.94 1.95 o -2 7 1 7.41 7.97 0.23 o -1 7 1 1.26 1.08 0.13 o 0 7 1 764.07 818.75 6.41 o 1 7 1 2.45 2.14 0.15 o 2 7 1 6.96 4.10 0.19 o 3 7 1 125.75 134.51 1.11 o 4 7 1 63.18 83.65 1.09 o 5 7 1 51.98 47.16 0.68 o 6 7 1 109.93 109.48 1.44 o 7 7 1 92.16 91.00 1.27 o 8 7 1 144.39 146.19 1.71 o 9 7 1 247.50 261.04 4.18 o -8 8 1 7.64 5.58 0.30 o -7 8 1 23.76 23.67 0.69 o -6 8 1 53.42 46.57 0.90 o -5 8 1 70.27 62.47 1.08 o -4 8 1 5.87 4.05 0.20 o -3 8 1 13.47 15.83 0.41 o -2 8 1 307.52 323.88 3.24 o -1 8 1 494.73 485.70 4.09 o 0 8 1 462.90 454.67 3.56 o 1 8 1 151.23 150.87 1.32 o 2 8 1 3.01 4.33 0.21 o 3 8 1 376.44 364.62 3.18 o 4 8 1 139.34 138.71 1.25 o 5 8 1 263.26 257.86 2.47 o 6 8 1 2.94 3.59 0.32 o 7 8 1 2.83 3.68 0.27 o 8 8 1 2.11 1.36 0.17 o -7 9 1 21.74 18.70 0.51 o -6 9 1 245.59 267.49 3.38 o -5 9 1 298.09 306.92 2.70 o -4 9 1 342.35 332.87 4.16 o -3 9 1 195.23 193.71 1.59 o -2 9 1 422.29 410.72 3.74 o -1 9 1 48.59 48.97 0.66 o 0 9 1 273.12 255.89 1.85 o 1 9 1 17.99 20.20 0.44 o 2 9 1 3.02 2.34 0.17 o 3 9 1 205.26 195.78 2.00 o 4 9 1 1.66 1.98 0.30 o 5 9 1 313.15 314.45 4.85 o 6 9 1 128.09 144.27 1.86 o 7 9 1 95.56 90.05 1.20 o -7 10 1 3.85 3.56 0.47 o -6 10 1 26.24 26.81 0.70 o -5 10 1 108.65 97.13 1.99 o -4 10 1 0.81 2.16 0.58 o -3 10 1 428.89 413.80 3.13 o -2 10 1 6.82 5.65 0.29 o -1 10 1 315.41 310.82 2.75 o 0 10 1 77.55 79.66 0.98 o 1 10 1 77.62 77.69 1.00 o 2 10 1 67.09 68.32 0.95 o 3 10 1 22.10 23.14 0.70 o 4 10 1 68.25 71.87 1.52 o 5 10 1 2.21 3.74 0.41 o 6 10 1 114.04 110.23 1.70 o 7 10 1 295.11 315.88 3.54 o -6 11 1 0.07 0.35 0.35 o -5 11 1 115.11 111.63 1.69 o -4 11 1 35.76 42.79 1.17 o -3 11 1 110.50 111.14 1.91 o -2 11 1 238.29 213.91 4.69 o -1 11 1 0.88 0.44 0.23 o 0 11 1 0.38 0.43 0.18 o 1 11 1 0.00 0.77 0.21 o 2 11 1 3.45 1.08 0.22 o 3 11 1 50.47 47.21 1.06 o 4 11 1 10.68 11.88 0.57 o 5 11 1 83.45 77.33 1.87 o 6 11 1 96.74 100.01 4.14 o -4 12 1 96.31 100.84 2.16 o -3 12 1 5.68 6.98 0.47 o -2 12 1 50.67 47.11 1.09 o -1 12 1 2.89 1.64 0.24 o 0 12 1 0.03 0.00 0.19 o 1 12 1 119.50 120.29 1.58 o 2 12 1 301.75 310.56 4.29 o 3 12 1 3.71 6.75 0.38 o 4 12 1 1.52 2.42 0.24 o -2 13 1 260.80 293.55 5.95 o -1 13 1 24.98 18.84 0.71 o 0 13 1 0.58 0.41 0.26 o 1 13 1 166.59 166.26 3.02 o 2 13 1 12.54 8.34 1.03 o -10 0 2 4.81 4.50 0.41 o -9 0 2 237.20 234.96 2.79 o -8 0 2 1276.76 1270.39 11.11 o -7 0 2 17.24 18.65 0.63 o -6 0 2 1046.63 1104.26 9.55 o -5 0 2 59.60 71.14 0.86 o -4 0 2 335.56 337.19 1.84 o -3 0 2 41.37 56.67 0.59 o -2 0 2 1962.29 2007.19 8.83 o -1 0 2 2815.28 2687.96 26.44 o 0 0 2 11132.84 9140.14 21.12 o 2 0 2 4645.58 4458.80 21.75 o 3 0 2 21957.65 19171.19 29.15 o 4 0 2 8.90 10.28 0.61 o 5 0 2 1.11 5.54 0.36 o 6 0 2 0.08 0.09 0.18 o 7 0 2 96.51 101.10 1.39 o 8 0 2 112.56 125.75 1.78 o 9 0 2 334.88 316.81 3.16 o 10 0 2 6.43 9.45 0.75 o -10 1 2 121.01 113.73 1.38 o -9 1 2 304.98 293.64 2.39 o -8 1 2 53.80 52.40 0.84 o -7 1 2 35.38 45.42 0.60 o -6 1 2 18.44 19.25 0.43 o -5 1 2 53.73 61.82 0.70 o -4 1 2 0.94 1.55 0.18 o -3 1 2 764.47 758.03 4.17 o -2 1 2 161.62 160.50 0.59 o -1 1 2 506.50 479.53 2.55 o 0 1 2 5925.36 5073.98 16.35 o 1 1 2 2967.24 2754.24 7.17 o 2 1 2 11.36 15.06 0.13 o 3 1 2 406.01 432.31 2.60 o 4 1 2 2651.31 2762.93 11.90 o 5 1 2 160.30 158.91 1.71 o 6 1 2 75.28 67.85 1.22 o 7 1 2 4.14 1.74 0.16 o 8 1 2 247.20 226.79 1.69 o 9 1 2 58.55 59.25 0.98 o 10 1 2 87.12 94.54 1.48 o -10 2 2 153.53 155.30 1.81 o -9 2 2 490.93 503.57 3.71 o -8 2 2 234.07 225.35 1.79 o -7 2 2 7.87 10.51 0.29 o -6 2 2 98.11 104.65 1.08 o -5 2 2 361.57 333.95 2.23 o -4 2 2 0.21 3.40 0.27 o -3 2 2 1918.74 1961.08 8.66 o -2 2 2 221.53 212.75 0.86 o -1 2 2 445.69 462.34 1.44 o 0 2 2 1971.83 1938.18 8.39 o 1 2 2 6.21 7.51 0.14 o 2 2 2 2104.81 2086.59 8.50 o 3 2 2 1016.91 1054.62 6.72 o 4 2 2 303.77 340.33 1.90 o 5 2 2 665.42 676.19 4.21 o 6 2 2 706.31 721.88 6.43 o 7 2 2 27.35 21.89 0.50 o 8 2 2 19.51 26.71 0.63 o 9 2 2 1.92 1.18 0.18 o 10 2 2 60.84 67.75 1.08 o -10 3 2 26.65 26.72 0.77 o -9 3 2 161.69 167.44 1.85 o -8 3 2 28.24 28.15 0.64 o -7 3 2 81.13 82.71 0.87 o -6 3 2 26.06 29.47 0.70 o -5 3 2 44.97 40.86 0.64 o -4 3 2 325.34 348.48 1.60 o -3 3 2 767.38 785.32 4.82 o -2 3 2 1444.48 1526.99 6.27 o -1 3 2 299.68 294.66 0.92 o 0 3 2 466.59 448.60 1.71 o 1 3 2 26.69 31.24 0.30 o 2 3 2 0.16 0.23 0.06 o 3 3 2 119.06 140.90 0.93 o 4 3 2 11.24 11.52 0.29 o 5 3 2 558.34 545.45 3.46 o 6 3 2 24.98 26.25 0.53 o 7 3 2 615.22 613.96 5.46 o 8 3 2 48.44 43.95 0.80 o 9 3 2 54.86 61.71 1.06 o 10 3 2 13.19 14.47 0.52 o -10 4 2 34.34 34.42 1.48 o -9 4 2 107.13 104.74 1.43 o -8 4 2 73.33 72.16 1.10 o -7 4 2 95.19 88.13 1.14 o -6 4 2 332.22 316.68 2.57 o -5 4 2 1384.65 1367.35 7.48 o -4 4 2 21.50 23.14 0.46 o -3 4 2 1557.08 1632.84 11.15 o -2 4 2 697.69 712.99 3.54 o -1 4 2 1542.99 1662.49 6.00 o 0 4 2 328.52 355.25 1.76 o 1 4 2 360.14 360.38 2.51 o 2 4 2 71.27 58.63 0.57 o 3 4 2 267.67 247.38 1.35 o 4 4 2 61.57 62.89 0.72 o 5 4 2 633.43 632.75 4.73 o 6 4 2 557.68 556.62 3.66 o 7 4 2 92.92 100.18 1.29 o 8 4 2 0.22 0.01 0.17 o 9 4 2 79.79 83.72 1.17 o 10 4 2 45.68 52.49 2.52 o -9 5 2 120.26 116.59 1.44 o -8 5 2 77.50 76.67 1.19 o -7 5 2 471.46 464.36 2.95 o -6 5 2 170.34 166.22 1.24 o -5 5 2 122.69 121.77 1.30 o -4 5 2 151.86 161.17 1.14 o -3 5 2 40.84 44.62 0.66 o -2 5 2 1419.12 1530.72 8.59 o -1 5 2 308.40 284.79 1.56 o 0 5 2 342.28 358.04 1.91 o 1 5 2 511.74 489.10 2.30 o 2 5 2 20.09 28.66 1.29 o 3 5 2 190.32 206.87 2.88 o 4 5 2 126.00 124.59 1.16 o 5 5 2 0.84 0.65 0.13 o 6 5 2 28.35 34.90 0.56 o 7 5 2 60.75 55.61 0.95 o 8 5 2 46.72 44.94 0.89 o 9 5 2 74.59 83.47 1.25 o -9 6 2 37.37 37.17 1.07 o -8 6 2 32.66 27.86 0.86 o -7 6 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