#------------------------------------------------------------------------------ #$Date: 2023-11-02 14:44:28 +0200 (Thu, 02 Nov 2023) $ #$Revision: 287245 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/57/02/1570234.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1570234 _cell_angle_alpha 106.236 _cell_angle_beta 111.510 _cell_angle_gamma 97.710 _cell_length_a 9.8208 _cell_length_b 11.2664 _cell_length_c 12.0446 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.7983 _cod_data_source_file bmdiop051.fcf _cod_data_source_block bmdiop051 _shelx_title ' bmdiop051_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.97 _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 5197.49 5799.28 165.01 o 2 0 0 1634.20 1692.79 29.21 o 3 0 0 247.90 211.84 4.29 o 4 0 0 5568.18 5489.50 62.96 o 5 0 0 13.62 15.59 1.13 o 6 0 0 807.50 815.55 10.31 o 7 0 0 1115.01 1075.86 14.33 o 8 0 0 1401.77 1360.57 19.72 o 9 0 0 162.87 157.43 5.42 o 10 0 0 165.69 161.35 5.11 o 11 0 0 94.33 103.19 4.24 o -11 1 0 206.81 206.51 5.94 o -10 1 0 677.99 688.45 15.07 o -9 1 0 114.61 118.01 5.70 o -8 1 0 240.59 240.65 4.70 o -7 1 0 1873.37 1805.85 23.11 o -6 1 0 217.36 207.99 3.81 o -5 1 0 0.00 1.74 0.68 o -4 1 0 5974.01 6078.24 66.63 o -3 1 0 14583.73 15175.59 164.11 o -2 1 0 2064.86 2300.38 35.99 o -1 1 0 7502.63 8415.25 265.32 o 0 1 0 3999.02 4482.10 111.65 o 1 1 0 9064.03 9638.39 149.12 o 2 1 0 14974.72 14852.40 227.17 o 3 1 0 923.91 929.64 13.75 o 4 1 0 6061.50 5884.73 64.64 o 5 1 0 212.89 216.44 4.00 o 6 1 0 864.47 823.73 11.84 o 7 1 0 1026.82 1017.14 15.27 o 8 1 0 928.41 907.87 13.90 o 9 1 0 43.55 36.12 3.65 o 10 1 0 322.41 336.01 9.34 o -11 2 0 226.60 235.03 6.90 o -10 2 0 49.99 47.85 2.81 o -9 2 0 335.90 335.68 7.18 o -8 2 0 409.73 393.55 7.27 o -7 2 0 414.16 430.73 6.74 o -6 2 0 411.41 424.64 6.65 o -5 2 0 14.91 12.05 0.88 o -4 2 0 14256.52 14611.99 146.69 o -3 2 0 15594.55 16562.22 311.04 o -2 2 0 1940.23 2193.80 37.78 o -1 2 0 3402.65 3835.22 74.34 o 0 2 0 7058.90 7602.85 127.73 o 1 2 0 2204.64 2330.87 49.49 o 2 2 0 4.39 6.85 1.16 o 3 2 0 287.33 329.97 4.64 o 4 2 0 3497.62 3441.41 40.63 o 5 2 0 2405.67 2308.11 27.98 o 6 2 0 46.48 45.75 1.90 o 7 2 0 40.44 41.35 2.21 o 8 2 0 56.65 57.81 2.53 o 9 2 0 18.87 17.57 2.10 o 10 2 0 292.28 314.86 7.03 o -11 3 0 35.35 31.43 3.44 o -10 3 0 160.49 159.62 4.61 o -9 3 0 490.12 498.22 9.11 o -8 3 0 307.22 296.72 5.67 o -7 3 0 945.15 926.63 12.71 o -6 3 0 2471.27 2401.42 26.38 o -5 3 0 1184.33 1166.87 11.89 o -4 3 0 416.11 486.15 6.88 o -3 3 0 1372.49 1470.60 25.59 o -2 3 0 103.16 114.66 2.65 o -1 3 0 2116.49 2274.97 34.18 o 0 3 0 3055.57 3320.90 53.62 o 1 3 0 12891.50 13114.69 336.81 o 2 3 0 679.15 631.55 11.16 o 3 3 0 411.95 415.15 5.43 o 4 3 0 2634.72 2623.43 29.90 o 5 3 0 1973.14 1941.74 23.86 o 6 3 0 96.02 92.78 2.81 o 7 3 0 202.16 206.67 4.96 o 8 3 0 432.93 421.87 7.61 o 9 3 0 202.09 229.75 6.11 o 10 3 0 6.11 4.75 1.82 o -11 4 0 8.68 6.39 1.98 o -10 4 0 146.61 143.14 4.34 o -9 4 0 1084.63 1027.23 15.90 o -8 4 0 72.87 70.02 2.63 o -7 4 0 2349.68 2255.91 26.13 o -6 4 0 2876.06 2824.61 26.74 o -5 4 0 4734.32 4821.26 61.54 o -4 4 0 43.56 45.50 1.50 o -3 4 0 3095.77 3251.77 39.59 o -2 4 0 2305.21 2293.73 26.85 o -1 4 0 21.47 20.46 1.25 o 0 4 0 963.73 1037.57 13.42 o 1 4 0 27563.40 27715.45 392.90 o 2 4 0 4183.97 4158.76 48.36 o 3 4 0 185.90 165.65 3.14 o 4 4 0 761.24 771.91 10.30 o 5 4 0 549.26 522.34 8.02 o 6 4 0 7.41 11.90 1.89 o 7 4 0 169.26 156.70 4.86 o 8 4 0 469.96 493.92 9.03 o 9 4 0 354.58 389.86 13.27 o -11 5 0 53.21 53.57 3.18 o -10 5 0 309.12 307.82 8.33 o -9 5 0 1220.99 1203.57 18.26 o -8 5 0 527.34 502.97 8.42 o -7 5 0 107.29 102.41 2.38 o -6 5 0 1104.14 1081.37 11.27 o -5 5 0 913.67 941.97 12.03 o -4 5 0 354.13 387.90 6.22 o -3 5 0 7109.94 7617.51 91.33 o -2 5 0 3819.93 3873.94 42.86 o -1 5 0 2219.53 2308.81 31.13 o 0 5 0 3703.61 3655.68 43.94 o 1 5 0 7298.81 7302.96 83.73 o 2 5 0 1417.62 1421.77 17.44 o 3 5 0 1692.31 1691.18 24.98 o 4 5 0 1462.32 1399.09 18.57 o 5 5 0 3518.24 3284.72 47.95 o 6 5 0 464.06 446.71 7.99 o 7 5 0 125.18 127.53 4.31 o 8 5 0 208.23 214.91 5.18 o 9 5 0 218.80 231.55 8.61 o -11 6 0 17.09 15.53 2.73 o -10 6 0 544.18 547.65 10.13 o -9 6 0 527.93 499.80 9.64 o -8 6 0 860.80 845.89 12.94 o -7 6 0 248.82 252.98 3.62 o -6 6 0 570.08 566.12 8.11 o -5 6 0 969.25 974.86 11.98 o -4 6 0 80.43 84.35 2.05 o -3 6 0 9594.90 9715.96 102.07 o -2 6 0 4534.07 4585.15 58.61 o -1 6 0 410.53 395.36 6.30 o 0 6 0 7.82 12.02 1.01 o 1 6 0 2964.97 2990.21 34.02 o 2 6 0 411.31 439.97 6.44 o 3 6 0 14.89 20.18 1.33 o 4 6 0 606.50 587.67 9.68 o 5 6 0 1048.98 1026.46 18.69 o 6 6 0 88.70 88.11 3.24 o 7 6 0 46.63 42.02 2.65 o 8 6 0 129.70 142.58 4.24 o -10 7 0 6.57 3.57 1.43 o -9 7 0 160.76 160.60 4.31 o -8 7 0 172.14 164.51 4.14 o -7 7 0 28.23 31.00 1.43 o -6 7 0 698.33 732.66 10.15 o -5 7 0 1131.06 1144.69 14.66 o -4 7 0 23.71 33.60 1.46 o -3 7 0 834.32 868.65 10.14 o -2 7 0 2944.75 2951.41 33.38 o -1 7 0 584.61 558.73 7.69 o 0 7 0 66.26 63.83 2.15 o 1 7 0 2592.29 2533.24 29.33 o 2 7 0 3411.82 3343.15 38.14 o 3 7 0 395.43 394.51 6.99 o 4 7 0 27.34 29.28 2.03 o 5 7 0 479.89 483.49 8.84 o 6 7 0 352.04 372.78 7.32 o 7 7 0 23.28 22.51 2.05 o -10 8 0 28.58 28.49 2.16 o -9 8 0 56.48 55.08 2.65 o -8 8 0 828.14 809.75 11.84 o -7 8 0 2.22 2.25 0.96 o -6 8 0 730.62 700.00 9.86 o -5 8 0 1434.50 1420.71 17.36 o -4 8 0 2571.29 2497.82 30.19 o -3 8 0 357.85 352.14 5.77 o -2 8 0 14.36 17.37 1.47 o -1 8 0 1749.29 1676.49 20.75 o 0 8 0 9.78 11.91 1.25 o 1 8 0 206.97 216.56 4.31 o 2 8 0 2001.97 1951.08 23.25 o 3 8 0 242.78 241.76 5.43 o 4 8 0 0.83 2.04 1.24 o 5 8 0 293.81 297.06 6.06 o 6 8 0 103.65 101.10 5.38 o 7 8 0 0.55 2.53 2.33 o -10 9 0 28.56 30.20 2.96 o -9 9 0 171.02 174.44 4.93 o -8 9 0 1054.02 1067.48 16.74 o -7 9 0 168.62 174.63 3.45 o -6 9 0 333.52 327.28 5.88 o -5 9 0 254.58 257.80 5.23 o -4 9 0 746.73 726.16 11.29 o -3 9 0 46.85 48.19 2.29 o -2 9 0 6180.03 5871.80 80.43 o -1 9 0 833.05 836.00 15.65 o 0 9 0 1993.48 1894.88 23.66 o 1 9 0 639.51 612.59 9.07 o 2 9 0 1057.36 1024.81 14.54 o 3 9 0 534.89 533.28 8.59 o 4 9 0 2.19 0.57 1.47 o 5 9 0 214.66 216.17 7.11 o 6 9 0 419.03 402.93 53.96 o -9 10 0 566.46 590.73 13.92 o -8 10 0 794.04 811.60 14.04 o -7 10 0 847.17 865.98 11.14 o -6 10 0 139.07 139.52 4.02 o -5 10 0 315.77 314.84 6.61 o -4 10 0 592.48 588.61 9.69 o -3 10 0 61.90 63.13 2.62 o -2 10 0 1268.56 1232.36 18.04 o -1 10 0 1045.66 1023.95 16.30 o 0 10 0 5.63 7.60 1.46 o 1 10 0 23.46 21.52 1.91 o 2 10 0 1243.90 1227.87 18.61 o 3 10 0 45.61 42.35 2.56 o 4 10 0 0.05 1.97 2.26 o 5 10 0 141.48 138.43 6.90 o -8 11 0 191.30 208.04 6.00 o -7 11 0 36.86 36.98 2.04 o -6 11 0 135.95 136.97 3.91 o -5 11 0 846.95 837.50 20.53 o -4 11 0 810.07 803.61 13.03 o -3 11 0 85.24 83.24 3.16 o -2 11 0 403.02 392.37 7.34 o -1 11 0 763.43 727.06 11.70 o 0 11 0 88.44 81.33 4.17 o 1 11 0 11.09 9.80 1.86 o 2 11 0 293.55 283.84 8.60 o 3 11 0 295.51 303.22 8.95 o -7 12 0 319.22 340.42 16.50 o -6 12 0 32.05 34.66 2.54 o -5 12 0 109.36 108.36 3.79 o -4 12 0 222.61 223.54 5.59 o -3 12 0 472.88 450.63 8.75 o -2 12 0 206.77 207.26 6.03 o -1 12 0 57.60 51.96 2.77 o 0 12 0 29.09 25.64 2.13 o 1 12 0 4.10 5.38 2.07 o 2 12 0 157.58 156.87 6.22 o -5 13 0 94.64 94.41 4.56 o -4 13 0 104.55 107.29 4.24 o -3 13 0 77.31 87.36 3.89 o -2 13 0 7.28 8.23 1.96 o -1 13 0 488.35 476.02 11.68 o 0 13 0 162.76 159.43 6.89 o -1 -13 1 415.55 438.92 12.81 o 0 -13 1 355.74 350.33 10.76 o 1 -13 1 380.99 377.11 8.16 o 2 -13 1 27.83 29.93 2.31 o 3 -13 1 64.15 61.41 3.10 o 4 -13 1 177.58 183.05 5.06 o 5 -13 1 7.38 7.13 1.76 o 6 -13 1 221.64 218.57 6.59 o 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6.43 1.41 o 6 -10 1 12.20 9.59 1.61 o 7 -10 1 675.89 670.80 9.02 o 8 -10 1 519.78 547.73 14.89 o 9 -10 1 27.33 36.98 2.81 o -6 -9 1 483.76 509.50 9.94 o -5 -9 1 171.35 176.10 5.93 o -4 -9 1 6.76 7.21 1.92 o -3 -9 1 333.93 322.84 6.13 o -2 -9 1 661.35 656.03 10.16 o -1 -9 1 9.50 9.92 1.37 o 0 -9 1 234.64 231.97 4.87 o 1 -9 1 1026.08 1006.32 15.04 o 2 -9 1 495.72 488.71 7.62 o 3 -9 1 452.23 423.74 9.15 o 4 -9 1 14.02 16.88 1.51 o 5 -9 1 235.86 244.25 5.56 o 6 -9 1 88.83 90.54 3.02 o 7 -9 1 1018.35 994.02 11.61 o 8 -9 1 677.24 691.49 11.13 o 9 -9 1 135.39 134.59 3.93 o 10 -9 1 47.76 46.97 3.03 o -7 -8 1 44.58 45.56 2.70 o -6 -8 1 251.63 265.81 7.22 o -5 -8 1 16.43 15.16 1.58 o -4 -8 1 475.30 458.82 7.69 o -3 -8 1 1481.51 1455.45 19.08 o -2 -8 1 2924.04 2818.85 41.10 o -1 -8 1 161.77 165.51 3.68 o 0 -8 1 697.72 692.65 9.82 o 1 -8 1 1636.79 1608.60 20.16 o 2 -8 1 1132.17 1089.08 14.38 o 3 -8 1 167.13 175.58 3.43 o 4 -8 1 3814.89 3779.17 42.70 o 5 -8 1 560.23 566.24 8.67 o 6 -8 1 850.66 863.31 12.48 o 7 -8 1 840.18 811.49 9.68 o 8 -8 1 566.53 553.74 9.34 o 9 -8 1 13.79 14.10 1.65 o 10 -8 1 2.86 3.75 1.50 o -8 -7 1 0.60 2.69 2.36 o -7 -7 1 8.13 6.97 1.81 o -6 -7 1 1700.81 1723.32 31.46 o -5 -7 1 360.08 356.23 6.65 o -4 -7 1 154.57 164.30 3.88 o -3 -7 1 1316.38 1320.65 17.66 o -2 -7 1 2947.01 2951.70 33.93 o -1 -7 1 316.27 316.71 5.57 o 0 -7 1 126.10 126.90 2.81 o 1 -7 1 851.15 846.90 11.92 o 2 -7 1 1923.46 1894.64 24.11 o 3 -7 1 3406.16 3337.70 36.15 o 4 -7 1 3773.98 3676.57 45.31 o 5 -7 1 1565.92 1514.86 19.76 o 6 -7 1 41.01 38.33 1.73 o 7 -7 1 329.05 320.84 4.39 o 8 -7 1 1867.62 1799.88 25.55 o 9 -7 1 93.61 84.64 3.22 o 10 -7 1 49.61 46.82 3.27 o -8 -6 1 0.52 -0.58 1.35 o -7 -6 1 731.08 763.30 15.11 o -6 -6 1 813.16 826.76 13.73 o -5 -6 1 2071.45 2075.28 28.52 o -4 -6 1 548.33 541.67 8.64 o -3 -6 1 683.65 690.25 11.41 o -2 -6 1 1700.80 1716.48 21.16 o -1 -6 1 628.30 643.57 9.44 o 0 -6 1 4760.39 4820.81 53.51 o 1 -6 1 3643.61 3618.05 42.20 o 2 -6 1 6544.28 6705.97 70.73 o 3 -6 1 152.78 139.82 2.85 o 4 -6 1 2973.59 3034.11 35.76 o 5 -6 1 97.64 102.40 2.26 o 6 -6 1 53.75 61.86 2.10 o 7 -6 1 797.85 747.13 11.01 o 8 -6 1 1501.77 1457.98 19.55 o 9 -6 1 317.70 309.16 9.35 o 10 -6 1 75.50 73.61 3.32 o -9 -5 1 210.37 221.29 6.52 o -8 -5 1 4.52 4.02 1.43 o -7 -5 1 0.77 2.13 1.52 o -6 -5 1 1066.19 1051.72 17.96 o -5 -5 1 930.29 954.94 13.52 o -4 -5 1 149.19 147.68 3.29 o -3 -5 1 371.38 421.25 6.20 o -2 -5 1 1137.00 1115.70 13.64 o -1 -5 1 1098.00 1161.37 12.50 o 0 -5 1 1003.18 960.59 12.26 o 1 -5 1 2357.77 2401.52 28.26 o 2 -5 1 803.17 750.50 10.63 o 3 -5 1 673.98 682.31 8.91 o 4 -5 1 6798.71 6976.79 79.91 o 5 -5 1 386.70 375.35 6.04 o 6 -5 1 279.01 274.76 3.58 o 7 -5 1 9.87 9.54 1.19 o 8 -5 1 1536.77 1444.88 19.22 o 9 -5 1 492.44 475.10 8.51 o 10 -5 1 80.20 83.17 3.25 o 11 -5 1 1.91 3.29 1.84 o -10 -4 1 32.13 34.08 2.68 o -9 -4 1 553.74 583.38 11.48 o -8 -4 1 107.25 104.14 3.91 o -7 -4 1 23.65 22.87 1.85 o -6 -4 1 92.31 97.44 3.48 o -5 -4 1 2539.39 2350.03 28.88 o -4 -4 1 161.06 183.75 4.37 o -3 -4 1 2658.76 2713.97 30.97 o -2 -4 1 7072.70 7124.97 78.47 o -1 -4 1 8957.29 8846.37 105.67 o 0 -4 1 859.96 905.10 13.90 o 1 -4 1 269.29 286.81 5.23 o 2 -4 1 5966.38 6396.93 76.66 o 3 -4 1 2073.35 2198.06 30.16 o 4 -4 1 192.13 196.45 3.41 o 5 -4 1 3416.28 3380.60 39.52 o 6 -4 1 243.32 250.77 4.02 o 7 -4 1 2115.07 2035.21 26.03 o 8 -4 1 492.55 471.74 8.24 o 9 -4 1 135.31 136.87 4.10 o 10 -4 1 2.77 1.97 1.39 o 11 -4 1 3.12 4.79 1.76 o -10 -3 1 5.75 6.85 2.08 o -9 -3 1 377.35 403.27 10.20 o -8 -3 1 913.40 923.82 14.16 o -7 -3 1 86.68 87.93 3.12 o -6 -3 1 31.21 28.20 2.02 o -5 -3 1 4289.97 4146.83 51.91 o -4 -3 1 1075.91 1125.69 12.59 o -3 -3 1 205.31 200.82 3.28 o -2 -3 1 5959.62 6304.14 98.77 o -1 -3 1 12647.33 13186.82 210.32 o 0 -3 1 46.04 45.27 1.61 o 1 -3 1 3923.04 4163.60 52.78 o 2 -3 1 1948.50 1981.35 29.29 o 3 -3 1 10401.67 11093.23 139.24 o 4 -3 1 547.61 538.48 6.61 o 5 -3 1 4240.98 4258.10 47.42 o 6 -3 1 4191.76 4127.67 46.23 o 7 -3 1 41.23 39.32 1.86 o 8 -3 1 29.68 27.76 1.80 o 9 -3 1 1309.59 1325.83 20.19 o 10 -3 1 130.28 131.59 4.75 o 11 -3 1 0.92 1.76 1.84 o -10 -2 1 10.63 5.65 1.82 o -9 -2 1 630.74 658.51 10.70 o -8 -2 1 316.60 311.23 6.12 o -7 -2 1 23.29 26.84 1.85 o -6 -2 1 2329.05 2246.07 28.88 o -5 -2 1 8545.39 8466.46 127.03 o -4 -2 1 10001.58 10213.11 116.32 o -3 -2 1 357.97 344.69 5.21 o -2 -2 1 10007.73 10924.64 305.16 o -1 -2 1 17395.91 18508.30 429.01 o 0 -2 1 3178.27 3400.66 59.37 o 1 -2 1 330.58 353.39 5.35 o 2 -2 1 6056.08 6375.90 98.33 o 3 -2 1 13315.55 13892.58 173.99 o 4 -2 1 33.43 32.91 1.44 o 5 -2 1 1453.96 1467.34 16.60 o 6 -2 1 143.11 147.92 3.05 o 7 -2 1 102.17 96.35 2.62 o 8 -2 1 2394.34 2347.75 31.90 o 9 -2 1 1297.30 1286.96 22.70 o 10 -2 1 236.45 243.10 6.82 o -11 -1 1 92.82 101.25 6.94 o -10 -1 1 212.41 218.38 5.50 o -9 -1 1 467.71 457.11 10.24 o -8 -1 1 847.24 833.35 12.88 o -7 -1 1 99.37 92.50 2.87 o -6 -1 1 86.80 86.10 2.37 o -5 -1 1 6134.73 6095.48 70.02 o -4 -1 1 3589.26 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