#------------------------------------------------------------------------------ #$Date: 2021-03-02 08:05:08 +0200 (Tue, 02 Mar 2021) $ #$Revision: 262344 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108783.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_2108783 _cell_angle_alpha 97.966 _cell_angle_beta 103.385 _cell_angle_gamma 115.659 _cell_length_a 7.2924 _cell_length_b 7.4450 _cell_length_c 8.0936 _exptl_crystal_F_000 208.00 _reflns_d_resolution_high 0.8312 _cod_data_source_file lo50861sup2.hkl _cod_data_source_block 1 _shelx_title ' VD_Zn500_Cu1_2_fs New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 87.49 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 1527.21 1693.57 27.20 o 2 0 0 5056.02 5478.05 212.52 o 3 0 0 27.39 22.47 0.29 o 4 0 0 1386.02 1433.56 27.72 o 5 0 0 172.56 173.26 4.47 o 6 0 0 0.67 1.86 0.53 o 7 0 0 9.30 11.96 0.85 o -7 1 0 25.71 26.44 1.19 o -6 1 0 96.23 97.53 2.61 o -5 1 0 377.88 374.68 10.58 o -4 1 0 131.25 137.42 1.40 o -3 1 0 62.81 55.35 0.47 o -2 1 0 196.65 196.72 1.17 o -1 1 0 10.88 14.65 0.16 o 0 1 0 1208.12 1312.55 18.43 o 1 1 0 7653.77 7355.23 351.02 o 2 1 0 580.49 572.49 6.09 o 3 1 0 291.45 337.53 3.17 o 4 1 0 59.84 56.63 0.99 o 5 1 0 491.44 479.31 16.02 o 6 1 0 83.10 80.57 2.61 o -8 2 0 3.82 3.77 0.43 o -7 2 0 76.90 79.56 2.48 o -6 2 0 220.33 227.49 4.40 o -5 2 0 301.12 299.87 4.85 o -4 2 0 244.89 256.09 2.50 o -3 2 0 80.23 75.37 0.57 o -2 2 0 609.23 621.20 5.77 o -1 2 0 1292.48 1386.02 20.09 o 0 2 0 8.76 4.79 0.11 o 1 2 0 70.51 63.88 0.58 o 2 2 0 1216.73 1245.52 20.90 o 3 2 0 274.65 274.32 3.73 o 4 2 0 0.13 0.77 0.48 o 5 2 0 54.44 54.75 2.02 o 6 2 0 130.81 113.13 4.42 o -8 3 0 9.68 10.45 0.52 o -7 3 0 52.50 55.76 2.34 o -6 3 0 157.31 161.99 3.00 o -5 3 0 62.61 58.66 0.85 o -4 3 0 266.93 265.84 2.34 o -3 3 0 1319.23 1395.19 22.36 o -2 3 0 657.93 688.01 6.98 o -1 3 0 120.97 109.54 1.21 o 0 3 0 660.09 631.77 7.38 o 1 3 0 174.27 161.66 2.68 o 2 3 0 6.67 9.20 0.59 o 3 3 0 78.47 77.57 3.79 o 4 3 0 251.31 251.00 7.06 o 5 3 0 70.20 68.84 2.39 o -8 4 0 75.85 80.20 1.57 o -7 4 0 8.34 8.71 0.63 o -6 4 0 3.60 4.43 0.54 o -5 4 0 153.83 155.87 2.34 o -4 4 0 317.29 314.25 3.21 o -3 4 0 481.76 498.00 5.40 o -2 4 0 581.05 571.92 6.85 o -1 4 0 459.73 443.68 4.44 o 0 4 0 354.29 335.36 3.70 o 1 4 0 144.58 133.69 3.50 o 2 4 0 1.72 2.62 0.82 o 3 4 0 4.35 7.33 1.36 o 4 4 0 74.64 78.03 2.84 o -8 5 0 304.32 302.02 9.46 o -7 5 0 5.69 6.89 0.89 o -6 5 0 37.79 42.27 1.20 o -5 5 0 172.36 173.30 2.83 o -4 5 0 597.02 587.21 10.51 o -3 5 0 45.46 43.90 0.56 o -2 5 0 123.77 116.73 1.19 o -1 5 0 648.74 612.65 10.31 o 0 5 0 167.83 167.99 4.28 o 1 5 0 22.12 25.05 1.21 o 2 5 0 85.88 88.74 2.45 o 3 5 0 30.64 33.04 1.16 o -8 6 0 164.79 167.05 3.46 o -7 6 0 244.69 245.02 4.36 o -6 6 0 19.73 19.67 0.78 o -5 6 0 16.50 19.95 1.02 o -4 6 0 224.49 229.12 4.06 o -3 6 0 776.05 744.33 17.43 o -2 6 0 42.58 43.60 1.26 o -1 6 0 8.94 13.00 1.45 o 0 6 0 93.95 98.76 3.12 o 1 6 0 167.52 180.72 4.93 o 2 6 0 50.72 55.00 1.72 o -7 7 0 94.99 91.00 3.04 o -6 7 0 122.02 125.26 3.27 o -5 7 0 41.91 45.78 1.68 o -4 7 0 26.15 25.63 1.90 o -3 7 0 311.65 308.00 7.97 o -2 7 0 272.56 271.59 8.92 o -1 7 0 17.12 16.60 2.05 o 0 7 0 14.01 14.18 0.89 o 1 7 0 120.96 127.92 3.82 o -6 8 0 0.39 1.24 0.49 o -5 8 0 73.00 76.60 2.84 o -4 8 0 370.38 374.22 12.26 o -3 8 0 77.59 78.37 2.89 o -2 8 0 0.12 1.66 1.38 o -1 8 0 25.04 30.46 2.18 o 1 -8 1 31.37 34.29 1.68 o 2 -8 1 0.32 2.80 1.12 o 3 -8 1 74.88 83.78 3.20 o 4 -8 1 242.72 242.81 9.33 o 5 -8 1 43.72 47.16 1.66 o 6 -8 1 3.07 4.17 0.64 o -1 -7 1 9.44 9.67 1.12 o 0 -7 1 97.81 107.34 4.01 o 1 -7 1 336.02 331.72 28.55 o 2 -7 1 53.30 53.84 2.74 o 3 -7 1 7.25 8.42 0.94 o 4 -7 1 51.47 50.53 1.98 o 5 -7 1 261.28 265.94 5.89 o 6 -7 1 115.04 119.57 2.63 o 7 -7 1 42.71 46.38 1.34 o -3 -6 1 61.10 53.87 2.30 o -2 -6 1 134.35 138.58 6.28 o -1 -6 1 5.54 8.13 1.13 o 0 -6 1 7.04 8.54 1.79 o 1 -6 1 351.29 344.68 9.67 o 2 -6 1 1275.24 1267.36 43.53 o 3 -6 1 24.95 26.89 1.74 o 4 -6 1 384.30 394.27 8.48 o 5 -6 1 60.12 59.52 1.57 o 6 -6 1 821.08 833.74 22.10 o 7 -6 1 141.65 139.96 3.15 o 8 -6 1 0.53 0.83 0.47 o -4 -5 1 1.82 3.05 0.59 o -3 -5 1 32.14 35.48 1.26 o -2 -5 1 71.67 77.78 3.17 o -1 -5 1 32.82 33.24 2.35 o 0 -5 1 178.00 175.66 4.34 o 1 -5 1 539.05 535.06 11.53 o 2 -5 1 420.47 403.63 5.47 o 3 -5 1 369.05 363.58 5.42 o 4 -5 1 34.20 34.26 0.77 o 5 -5 1 28.98 32.27 1.01 o 6 -5 1 91.91 94.31 2.42 o 7 -5 1 387.35 382.46 7.42 o 8 -5 1 60.25 59.71 1.42 o -5 -4 1 30.67 23.51 4.21 o -4 -4 1 88.09 88.08 3.48 o -3 -4 1 28.51 31.93 1.99 o -2 -4 1 5.49 7.99 1.27 o -1 -4 1 65.84 61.58 2.14 o 0 -4 1 362.79 334.12 4.48 o 1 -4 1 1101.78 1117.39 18.39 o 2 -4 1 506.99 513.27 5.64 o 3 -4 1 23.07 18.44 0.50 o 4 -4 1 354.74 346.34 4.65 o 5 -4 1 410.15 402.68 6.33 o 6 -4 1 1.97 3.71 0.50 o 7 -4 1 6.92 7.31 0.57 o 8 -4 1 127.84 122.96 2.51 o -5 -3 1 30.79 30.47 1.14 o -4 -3 1 154.63 155.50 5.94 o -3 -3 1 139.00 146.78 3.33 o -2 -3 1 25.03 25.55 0.70 o -1 -3 1 380.69 350.65 4.21 o 0 -3 1 722.46 695.65 7.67 o 1 -3 1 1.24 4.97 0.22 o 2 -3 1 425.19 443.37 3.78 o 3 -3 1 1352.00 1414.97 22.87 o 4 -3 1 79.01 73.99 0.84 o 5 -3 1 73.10 71.19 1.46 o 6 -3 1 446.73 458.31 9.76 o 7 -3 1 78.94 83.57 1.71 o 8 -3 1 9.32 10.13 0.52 o -6 -2 1 7.04 9.11 0.70 o -5 -2 1 18.32 22.89 0.95 o -4 -2 1 19.93 21.74 0.85 o -3 -2 1 323.79 326.61 3.77 o -2 -2 1 1573.97 1585.20 29.88 o -1 -2 1 582.84 557.61 5.33 o 0 -2 1 1.54 4.92 0.14 o 1 -2 1 475.09 512.17 4.05 o 2 -2 1 294.30 277.47 2.30 o 3 -2 1 164.14 162.99 1.27 o 4 -2 1 331.06 337.41 3.43 o 5 -2 1 171.91 171.92 2.64 o 6 -2 1 156.54 167.69 3.47 o 7 -2 1 143.75 147.71 4.05 o -7 -1 1 284.96 247.57 28.48 o -6 -1 1 113.25 110.81 4.36 o -5 -1 1 113.39 106.65 2.28 o -4 -1 1 10.32 13.98 0.56 o -3 -1 1 1031.23 1066.71 16.37 o -2 -1 1 2797.69 3013.96 84.47 o -1 -1 1 845.27 944.16 10.34 o 0 -1 1 101.55 105.04 0.66 o 1 -1 1 607.66 625.40 5.92 o 2 -1 1 532.06 566.33 5.11 o 3 -1 1 4.36 3.23 0.19 o 4 -1 1 124.83 122.89 1.56 o 5 -1 1 346.58 349.80 6.61 o 6 -1 1 73.97 76.55 1.74 o 7 -1 1 13.18 14.84 0.88 o -7 0 1 73.11 61.58 2.32 o -6 0 1 359.16 342.50 13.62 o -5 0 1 32.85 31.75 1.23 o -4 0 1 108.49 120.83 1.12 o -3 0 1 155.12 149.18 1.08 o -2 0 1 2580.94 2815.48 67.05 o -1 0 1 2651.43 2923.77 68.73 o 0 0 1 598.36 691.44 6.13 o 1 0 1 70.23 59.11 0.45 o 2 0 1 251.95 245.35 3.07 o 3 0 1 673.50 702.61 8.52 o 4 0 1 189.15 196.87 3.85 o 5 0 1 30.60 30.70 1.11 o 6 0 1 16.87 18.37 1.44 o 7 0 1 17.44 17.79 0.64 o -8 1 1 76.95 90.55 3.48 o -7 1 1 29.81 29.22 1.36 o -6 1 1 47.43 45.51 1.57 o -5 1 1 431.44 456.02 8.30 o -4 1 1 277.50 287.61 2.56 o -3 1 1 4.41 1.86 0.14 o -2 1 1 236.04 263.42 1.71 o -1 1 1 2341.29 2507.35 54.32 o 0 1 1 931.89 893.35 10.01 o 1 1 1 1.40 2.85 0.24 o 2 1 1 201.07 194.01 1.38 o 3 1 1 859.40 877.78 14.52 o 4 1 1 352.57 341.57 7.17 o 5 1 1 2.75 4.45 0.56 o 6 1 1 1.05 1.96 0.56 o -8 2 1 12.89 13.41 1.65 o -7 2 1 137.31 131.46 4.72 o -6 2 1 181.55 189.27 3.19 o -5 2 1 86.26 79.84 1.08 o -4 2 1 150.67 151.35 1.10 o -3 2 1 917.38 947.77 12.51 o -2 2 1 3317.87 3443.29 96.73 o -1 2 1 224.93 224.13 2.15 o 0 2 1 906.95 921.32 11.58 o 1 2 1 96.87 87.27 0.70 o 2 2 1 1358.78 1321.70 23.77 o 3 2 1 287.11 278.78 5.12 o 4 2 1 31.79 33.74 0.94 o 5 2 1 50.87 53.27 2.40 o 6 2 1 16.17 15.89 0.96 o -8 3 1 1.11 1.92 0.78 o -7 3 1 75.38 75.64 2.85 o -6 3 1 299.96 292.16 5.34 o -5 3 1 25.42 24.74 0.53 o -4 3 1 81.57 75.74 0.79 o -3 3 1 1617.87 1671.00 30.14 o -2 3 1 1640.34 1700.03 30.23 o -1 3 1 450.63 406.99 3.32 o 0 3 1 3.48 2.50 0.16 o 1 3 1 18.76 22.82 0.42 o 2 3 1 155.68 149.67 2.81 o 3 3 1 460.49 433.69 15.15 o 4 3 1 62.65 66.55 3.14 o 5 3 1 0.08 1.57 0.80 o -8 4 1 103.66 102.71 1.86 o -7 4 1 13.34 15.65 0.82 o -6 4 1 3.84 4.96 0.55 o -5 4 1 263.04 262.04 5.07 o -4 4 1 364.03 356.78 3.70 o -3 4 1 278.69 257.59 2.27 o -2 4 1 462.01 431.36 4.64 o -1 4 1 365.01 369.85 3.72 o 0 4 1 375.57 373.84 4.77 o 1 4 1 84.78 81.44 1.59 o 2 4 1 1.26 1.97 0.57 o 3 4 1 45.33 49.63 2.44 o 4 4 1 158.75 145.36 5.46 o -8 5 1 23.51 26.29 1.23 o -7 5 1 149.03 144.94 3.62 o -6 5 1 56.43 57.41 1.33 o -5 5 1 82.74 83.11 1.64 o -4 5 1 421.23 430.85 7.13 o -3 5 1 82.89 85.62 1.25 o -2 5 1 11.22 11.32 0.52 o -1 5 1 341.45 330.80 5.24 o 0 5 1 257.81 249.24 8.53 o 1 5 1 67.39 75.05 3.12 o 2 5 1 50.27 56.80 1.74 o 3 5 1 14.59 18.26 0.98 o -8 6 1 4.94 6.03 0.96 o -7 6 1 1.27 2.81 0.67 o -6 6 1 574.07 590.71 15.68 o -5 6 1 403.39 393.87 10.81 o -4 6 1 0.31 2.74 0.62 o -3 6 1 35.96 37.52 1.21 o -2 6 1 154.66 157.54 3.15 o -1 6 1 35.97 41.01 1.69 o 0 6 1 35.99 37.21 1.65 o 1 6 1 91.44 99.85 2.92 o 2 6 1 63.17 65.58 1.82 o -7 7 1 19.45 21.08 1.08 o -6 7 1 95.65 98.79 1.96 o -5 7 1 351.68 346.77 6.74 o -4 7 1 176.63 167.95 3.75 o -3 7 1 5.34 6.60 0.68 o -2 7 1 11.10 14.91 1.23 o -1 7 1 39.24 41.84 1.69 o 0 7 1 37.37 39.03 1.45 o -6 8 1 77.30 80.49 3.20 o -5 8 1 107.45 106.92 5.60 o -4 8 1 119.33 115.74 2.97 o -3 8 1 29.65 29.95 1.54 o -2 8 1 1.76 3.26 0.66 o 0 -8 2 52.31 51.95 2.36 o 1 -8 2 30.46 35.90 2.64 o 2 -8 2 0.21 0.93 0.96 o 3 -8 2 43.51 48.34 2.27 o 4 -8 2 153.87 159.34 5.35 o 5 -8 2 64.00 75.04 2.23 o 6 -8 2 35.82 36.10 1.35 o -1 -7 2 190.08 184.93 7.37 o 0 -7 2 121.61 129.57 6.40 o 1 -7 2 23.91 26.45 1.80 o 2 -7 2 11.27 13.49 2.39 o 3 -7 2 6.16 9.58 1.43 o 4 -7 2 91.82 99.21 3.10 o 5 -7 2 193.67 205.96 5.74 o 6 -7 2 82.80 83.22 2.92 o 7 -7 2 51.74 50.52 1.65 o -3 -6 2 5.00 4.94 0.65 o -2 -6 2 0.29 1.90 0.96 o -1 -6 2 156.91 162.05 5.97 o 0 -6 2 439.49 410.70 11.17 o 1 -6 2 78.27 84.40 4.79 o 2 -6 2 44.42 50.05 1.46 o 3 -6 2 86.32 87.80 3.54 o 4 -6 2 3.18 4.34 0.61 o 5 -6 2 76.14 79.36 2.00 o 6 -6 2 312.32 321.57 7.23 o 7 -6 2 68.68 64.56 3.09 o -4 -5 2 7.48 6.25 1.09 o -3 -5 2 25.39 23.66 2.42 o -2 -5 2 200.46 212.41 9.85 o -1 -5 2 36.52 47.47 4.94 o 0 -5 2 108.15 104.05 5.47 o 1 -5 2 790.17 719.25 21.61 o 2 -5 2 214.45 212.82 4.37 o 3 -5 2 14.34 14.45 0.72 o 4 -5 2 174.98 182.18 3.28 o 5 -5 2 145.76 146.88 3.78 o 6 -5 2 53.88 54.13 1.41 o 7 -5 2 50.09 46.84 1.56 o -5 -4 2 69.22 66.52 2.95 o -4 -4 2 98.98 97.85 5.80 o -3 -4 2 0.19 1.42 2.24 o -2 -4 2 11.31 10.42 0.78 o -1 -4 2 611.39 586.67 11.36 o 0 -4 2 528.16 523.92 14.35 o 1 -4 2 3.63 1.20 0.24 o 2 -4 2 65.52 59.22 0.57 o 3 -4 2 588.51 628.83 8.56 o 4 -4 2 758.67 797.33 19.17 o 5 -4 2 203.75 199.91 3.92 o 6 -4 2 0.28 1.94 0.53 o 7 -4 2 6.38 6.97 0.66 o -6 -3 2 0.27 0.56 0.99 o -5 -3 2 31.91 29.43 6.36 o -4 -3 2 282.77 279.88 15.59 o -3 -3 2 252.54 252.09 5.77 o -2 -3 2 0.40 1.77 0.57 o -1 -3 2 248.04 240.76 3.48 o 0 -3 2 1572.07 1655.20 34.60 o 1 -3 2 71.49 58.28 0.50 o 2 -3 2 178.07 261.71 3.27 o 3 -3 2 386.70 390.72 3.79 o 4 -3 2 1203.66 1287.16 26.71 o 5 -3 2 436.42 459.74 8.22 o 6 -3 2 19.17 18.94 0.74 o 7 -3 2 0.23 1.43 0.62 o -6 -2 2 27.14 29.35 1.18 o -5 -2 2 41.51 42.42 1.40 o -4 -2 2 14.51 16.94 0.67 o -3 -2 2 441.94 460.26 7.36 o -2 -2 2 1755.36 1666.29 38.67 o -1 -2 2 478.46 451.67 4.43 o 0 -2 2 2.63 3.60 0.12 o 1 -2 2 195.87 199.77 1.40 o 2 -2 2 511.62 498.10 4.97 o 3 -2 2 133.19 112.87 1.00 o 4 -2 2 135.60 132.43 1.89 o 5 -2 2 244.63 256.45 4.54 o 6 -2 2 230.80 239.85 4.23 o 7 -2 2 20.67 23.60 0.92 o -7 -1 2 7.12 10.07 0.99 o -6 -1 2 12.52 16.41 1.63 o -5 -1 2 74.52 79.30 3.22 o -4 -1 2 59.93 59.75 1.03 o -3 -1 2 148.00 150.25 1.28 o -2 -1 2 2102.04 2204.46 49.25 o -1 -1 2 1305.49 1386.42 19.54 o 0 -1 2 16.06 17.40 0.21 o 1 -1 2 599.89 616.78 6.45 o 2 -1 2 1305.03 1344.98 20.54 o 3 -1 2 98.32 101.47 1.33 o 4 -1 2 18.83 15.70 1.21 o 5 -1 2 112.65 112.88 2.09 o 6 -1 2 63.19 67.94 1.53 o 7 -1 2 35.60 35.34 1.18 o -7 0 2 96.23 107.83 9.76 o -6 0 2 7.98 9.28 0.67 o -5 0 2 4.34 4.22 0.50 o -4 0 2 785.03 779.48 10.51 o -3 0 2 935.35 963.60 11.92 o -2 0 2 239.52 266.59 1.74 o -1 0 2 290.04 270.59 2.71 o 0 0 2 3670.16 3825.94 113.40 o 1 0 2 315.77 313.52 3.01 o 2 0 2 124.69 128.42 0.98 o 3 0 2 784.05 767.47 11.13 o 4 0 2 158.11 159.23 3.32 o 5 0 2 0.24 0.38 0.60 o 6 0 2 7.61 8.41 0.66 o -8 1 2 50.01 50.87 12.09 o -7 1 2 2.86 4.87 0.69 o -6 1 2 49.16 49.13 1.66 o -5 1 2 748.54 745.23 12.76 o -4 1 2 614.35 617.46 6.87 o -3 1 2 237.41 229.39 1.72 o -2 1 2 133.59 135.05 0.74 o -1 1 2 19.46 25.71 0.30 o 0 1 2 332.19 311.08 2.32 o 1 1 2 1169.09 1154.73 16.78 o 2 1 2 428.53 412.71 3.86 o 3 1 2 254.12 249.05 3.59 o 4 1 2 209.22 213.50 3.79 o 5 1 2 5.84 7.27 1.07 o 6 1 2 0.71 1.83 0.43 o -8 2 2 85.66 78.58 5.14 o -7 2 2 12.97 15.72 1.74 o -6 2 2 5.87 8.34 0.66 o -5 2 2 499.33 493.99 7.04 o -4 2 2 2226.18 2264.60 50.83 o -3 2 2 357.34 335.69 2.61 o -2 2 2 4.56 2.65 0.22 o -1 2 2 357.12 337.11 2.58 o 0 2 2 4.14 4.52 0.18 o 1 2 2 123.22 123.67 0.94 o 2 2 2 729.25 714.38 11.13 o 3 2 2 199.19 198.52 3.22 o 4 2 2 8.96 9.23 0.64 o 5 2 2 25.54 25.95 0.98 o -8 3 2 4.62 4.88 0.60 o -7 3 2 105.44 106.09 2.74 o -6 3 2 145.07 143.68 2.54 o -5 3 2 0.90 4.89 0.32 o -4 3 2 392.72 393.30 3.67 o -3 3 2 2931.51 3116.99 85.86 o -2 3 2 387.94 355.83 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