#------------------------------------------------------------------------------ #$Date: 2023-11-03 04:46:47 +0200 (Fri, 03 Nov 2023) $ #$Revision: 287248 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022935.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_2022935 _cell_angle_alpha 90.000 _cell_angle_beta 107.275 _cell_angle_gamma 90.000 _cell_length_a 5.9660 _cell_length_b 5.1398 _cell_length_c 9.9308 _exptl_crystal_F_000 216.00 _reflns_d_resolution_high 0.7966 _cod_data_source_file hb8080Isup2.hkl _cod_data_source_block I _shelx_title ' CaSiF_1 in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 83.80 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, 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 7022.41 6971.23 216.55 o 2 0 0 867.99 837.09 25.90 o 3 0 0 505.43 498.92 14.50 o 4 0 0 908.38 919.34 13.29 o 5 0 0 2405.09 2659.57 56.78 o 6 0 0 256.95 291.56 6.26 o 7 0 0 5.05 4.96 0.77 o 0 1 0 56.11 70.76 2.32 o 1 1 0 537.84 544.49 10.14 o 2 1 0 1567.19 1551.25 27.12 o 3 1 0 943.50 1022.82 28.79 o 4 1 0 131.51 125.69 1.60 o 5 1 0 33.89 31.90 0.73 o 6 1 0 14.05 14.83 0.54 o 7 1 0 35.85 31.62 1.00 o 0 2 0 151.03 136.90 3.13 o 1 2 0 20.12 13.29 0.47 o 2 2 0 386.20 342.69 7.26 o 3 2 0 477.67 483.39 6.77 o 4 2 0 307.40 305.24 3.58 o 5 2 0 438.67 455.09 8.56 o 6 2 0 292.03 315.15 6.62 o 0 3 0 11.31 10.44 1.01 o 1 3 0 153.83 149.61 2.28 o 2 3 0 1095.58 1152.54 10.58 o 3 3 0 729.05 749.35 6.50 o 4 3 0 19.68 20.86 0.63 o 5 3 0 1.20 1.70 0.38 o 6 3 0 16.62 14.90 0.69 o 0 4 0 22.99 23.10 0.70 o 1 4 0 284.01 293.75 3.20 o 2 4 0 430.22 454.41 5.07 o 3 4 0 152.46 157.73 2.05 o 4 4 0 18.18 18.17 0.70 o 5 4 0 102.24 95.86 2.21 o 0 5 0 509.21 551.68 13.83 o 1 5 0 150.28 158.83 4.69 o 2 5 0 510.23 546.42 8.01 o 3 5 0 571.64 598.09 8.23 o 4 5 0 149.19 136.56 2.94 o 0 6 0 208.63 209.11 4.35 o 1 6 0 27.29 24.18 1.10 o 2 6 0 57.14 50.09 1.69 o -7 1 1 41.35 40.24 1.04 o -6 1 1 131.61 143.42 2.39 o -5 1 1 498.07 498.90 8.63 o -4 1 1 1147.08 1165.30 11.41 o -3 1 1 3.54 3.23 0.37 o -2 1 1 28.72 23.32 1.01 o -1 1 1 237.98 247.10 4.68 o 0 1 1 114.53 119.49 3.36 o 1 1 1 415.70 397.28 9.99 o 2 1 1 1321.90 1373.39 30.39 o 3 1 1 358.78 359.57 12.00 o 4 1 1 22.38 21.15 0.54 o 5 1 1 59.77 61.72 1.27 o 6 1 1 109.03 115.69 1.93 o -6 2 1 54.24 57.33 1.08 o -5 2 1 5.22 5.45 0.41 o -4 2 1 546.58 552.98 6.35 o -3 2 1 510.92 511.40 5.20 o -2 2 1 1986.62 2094.55 34.71 o -1 2 1 212.50 206.30 4.49 o 0 2 1 479.12 569.36 7.79 o 1 2 1 1236.58 1267.26 14.03 o 2 2 1 560.67 587.78 9.97 o 3 2 1 759.00 769.88 7.20 o 4 2 1 84.64 82.04 1.46 o 5 2 1 29.72 31.00 1.12 o 6 2 1 146.83 158.10 3.76 o -6 3 1 111.13 117.68 2.30 o -5 3 1 36.67 36.85 0.69 o -4 3 1 41.83 42.67 0.76 o -3 3 1 98.48 93.73 1.58 o -2 3 1 698.78 732.48 6.62 o -1 3 1 2292.02 2463.40 31.31 o 0 3 1 970.71 1056.81 15.25 o 1 3 1 1350.46 1451.24 13.16 o 2 3 1 122.60 122.74 1.30 o 3 3 1 969.30 992.01 9.59 o 4 3 1 1097.07 1138.95 12.96 o 5 3 1 165.69 174.94 3.63 o 6 3 1 100.09 88.25 2.46 o -5 4 1 50.31 48.26 1.11 o -4 4 1 569.48 606.05 7.35 o -3 4 1 162.54 165.23 2.84 o -2 4 1 34.10 37.82 0.80 o -1 4 1 10.96 11.13 0.64 o 0 4 1 280.91 285.68 3.46 o 1 4 1 1826.09 1919.29 19.19 o 2 4 1 401.06 412.93 4.94 o 3 4 1 72.43 75.59 1.22 o 4 4 1 53.32 52.37 1.23 o 5 4 1 88.56 83.51 2.01 o -4 5 1 26.61 22.39 1.01 o -3 5 1 63.63 65.42 1.30 o -2 5 1 245.14 264.43 4.84 o -1 5 1 139.85 150.80 3.27 o 0 5 1 4.49 4.74 0.49 o 1 5 1 37.25 36.21 0.92 o 2 5 1 3.11 2.82 0.41 o 3 5 1 40.43 41.75 1.05 o 4 5 1 30.01 25.47 1.15 o -2 6 1 0.66 0.81 0.45 o -1 6 1 2.34 1.33 0.53 o 0 6 1 0.19 0.38 0.48 o 1 6 1 61.15 61.01 2.17 o 2 6 1 10.02 8.85 0.51 o -7 0 2 2.78 3.22 0.69 o -6 0 2 6.04 7.43 0.79 o -5 0 2 186.10 189.91 3.36 o -4 0 2 271.82 267.22 3.94 o -3 0 2 323.63 286.76 10.36 o -2 0 2 785.93 776.48 15.34 o -1 0 2 16.71 17.78 1.43 o 0 0 2 154.75 137.01 3.64 o 1 0 2 78.68 66.29 2.80 o 2 0 2 2668.90 2710.78 53.65 o 3 0 2 158.18 158.27 3.09 o 4 0 2 198.77 206.86 3.60 o 5 0 2 127.46 137.32 2.75 o 6 0 2 9.62 9.26 0.73 o -7 1 2 65.71 59.23 2.03 o -6 1 2 497.08 538.08 10.21 o -5 1 2 783.16 826.46 8.93 o -4 1 2 851.29 873.80 7.70 o -3 1 2 1760.40 1766.90 21.09 o -2 1 2 104.91 88.10 1.51 o -1 1 2 3050.05 3094.66 37.39 o 0 1 2 4280.50 4209.18 50.40 o 1 1 2 1651.18 1636.80 23.08 o 2 1 2 2514.38 2487.73 51.91 o 3 1 2 294.53 288.07 3.35 o 4 1 2 712.76 739.80 13.65 o 5 1 2 712.53 782.47 10.08 o 6 1 2 222.88 236.19 5.26 o -7 2 2 0.20 0.16 0.41 o -6 2 2 46.75 47.58 1.32 o -5 2 2 2.87 3.09 0.34 o -4 2 2 32.82 29.60 0.55 o -3 2 2 87.01 86.86 1.41 o -2 2 2 512.11 545.84 7.09 o -1 2 2 1037.95 1131.78 14.43 o 0 2 2 2.00 1.98 0.55 o 1 2 2 928.99 969.70 12.21 o 2 2 2 247.45 234.27 4.92 o 3 2 2 56.82 55.20 0.77 o 4 2 2 15.99 15.09 0.59 o 5 2 2 99.71 105.71 1.92 o 6 2 2 153.40 146.82 4.05 o -6 3 2 4.91 4.29 0.62 o -5 3 2 94.37 99.36 2.32 o -4 3 2 537.43 545.74 8.07 o -3 3 2 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184.28 2.02 o -3 1 3 2018.85 2120.14 24.52 o -2 1 3 3941.45 4150.34 48.83 o -1 1 3 5.70 5.77 0.47 o 0 1 3 222.26 193.54 4.08 o 1 1 3 1350.23 1339.47 22.46 o 2 1 3 1268.08 1280.46 25.64 o 3 1 3 593.93 616.40 7.54 o 4 1 3 107.45 102.50 1.72 o 5 1 3 45.63 43.81 1.00 o 6 1 3 11.55 11.70 0.58 o -7 2 3 24.85 21.47 0.92 o -6 2 3 123.70 127.73 2.52 o -5 2 3 1077.19 1115.96 15.47 o -4 2 3 190.57 184.58 2.05 o -3 2 3 163.24 169.91 1.64 o -2 2 3 369.58 358.75 5.50 o -1 2 3 1085.56 1127.34 16.68 o 0 2 3 4668.89 4846.55 51.91 o 1 2 3 591.00 561.64 6.09 o 2 2 3 239.37 227.33 2.20 o 3 2 3 191.84 180.79 2.20 o 4 2 3 249.95 248.76 3.03 o 5 2 3 391.99 413.14 8.63 o 6 2 3 68.82 56.28 2.50 o -6 3 3 45.24 46.82 1.44 o -5 3 3 111.93 120.45 3.92 o -4 3 3 68.99 71.78 1.06 o -3 3 3 218.03 226.85 2.33 o -2 3 3 807.83 825.81 6.87 o -1 3 3 121.96 131.71 1.73 o 0 3 3 15.57 16.93 0.45 o 1 3 3 49.41 46.57 0.81 o 2 3 3 222.39 214.50 2.34 o 3 3 3 908.68 944.98 14.34 o 4 3 3 82.84 85.40 1.50 o 5 3 3 96.23 96.26 2.95 o 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430.72 4.03 o -2 2 5 203.14 186.14 2.14 o -1 2 5 153.78 136.07 2.77 o 0 2 5 876.04 829.07 8.25 o 1 2 5 31.69 29.89 0.59 o 2 2 5 326.77 310.62 4.02 o 3 2 5 220.13 227.18 4.04 o 4 2 5 80.72 87.07 2.00 o 5 2 5 213.73 216.39 9.24 o -6 3 5 90.94 91.42 2.02 o -5 3 5 750.42 801.50 10.45 o -4 3 5 692.66 699.39 9.98 o -3 3 5 1081.44 1114.01 12.76 o -2 3 5 136.75 131.63 1.95 o -1 3 5 61.66 61.31 1.12 o 0 3 5 1041.82 1040.39 10.48 o 1 3 5 246.38 249.02 3.17 o 2 3 5 158.42 156.59 2.65 o 3 3 5 3.14 3.48 0.52 o 4 3 5 10.29 10.12 0.90 o -5 4 5 80.80 84.62 2.09 o -4 4 5 5.81 5.87 0.60 o -3 4 5 325.48 347.28 5.50 o -2 4 5 892.94 920.28 14.74 o -1 4 5 536.20 544.76 7.89 o 0 4 5 85.42 80.64 1.58 o 1 4 5 52.97 51.93 1.04 o 2 4 5 121.64 116.59 2.16 o 3 4 5 334.57 343.70 8.74 o -4 5 5 37.22 32.66 1.99 o -3 5 5 4.10 4.10 0.63 o -2 5 5 26.98 26.38 0.90 o -1 5 5 0.85 1.23 0.38 o 0 5 5 157.00 165.63 2.95 o 1 5 5 234.15 247.61 3.59 o 2 5 5 99.53 93.01 2.99 o -7 0 6 4.23 3.54 0.61 o -6 0 6 78.88 79.30 1.74 o -5 0 6 308.77 314.34 7.65 o -4 0 6 124.75 112.40 2.28 o -3 0 6 314.87 304.85 4.06 o -2 0 6 768.23 708.83 11.15 o -1 0 6 1963.62 1917.91 29.40 o 0 0 6 984.00 953.67 12.21 o 1 0 6 182.28 169.53 3.04 o 2 0 6 464.02 449.40 7.76 o 3 0 6 6.05 6.28 0.53 o 4 0 6 76.51 76.56 2.01 o 5 0 6 1.44 0.26 0.56 o -7 1 6 445.55 442.34 9.06 o -6 1 6 105.44 112.47 1.94 o -5 1 6 169.69 171.22 2.19 o -4 1 6 1195.19 1168.02 12.87 o -3 1 6 1424.90 1403.69 12.21 o -2 1 6 2427.92 2354.07 19.63 o -1 1 6 413.72 366.17 4.17 o 0 1 6 205.60 178.44 2.33 o 1 1 6 1700.37 1632.07 16.00 o 2 1 6 916.78 929.28 12.62 o 3 1 6 771.64 816.48 15.08 o 4 1 6 189.33 207.79 4.26 o 5 1 6 56.64 45.31 2.25 o -6 2 6 25.97 24.98 0.67 o -5 2 6 10.87 12.73 0.59 o -4 2 6 5.71 4.65 0.50 o -3 2 6 278.78 267.03 2.57 o -2 2 6 536.47 509.21 5.44 o -1 2 6 577.51 555.85 6.99 o 0 2 6 138.16 132.20 1.64 o 1 2 6 1.34 1.55 0.48 o 2 2 6 30.57 27.31 0.82 o 3 2 6 18.40 19.06 0.56 o 4 2 6 0.80 0.24 0.50 o -6 3 6 204.63 172.27 6.12 o -5 3 6 142.41 147.33 1.98 o 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409.51 414.46 5.84 o -3 2 7 1381.63 1411.40 14.21 o -2 2 7 46.62 44.98 0.90 o -1 2 7 2.73 2.40 0.43 o 0 2 7 6.53 7.66 0.43 o 1 2 7 270.32 272.87 4.86 o 2 2 7 870.43 952.04 11.00 o 3 2 7 21.08 21.09 0.59 o 4 2 7 3.18 2.56 0.35 o -6 3 7 226.23 211.28 5.69 o -5 3 7 55.54 61.18 1.59 o -4 3 7 18.49 19.23 0.67 o -3 3 7 157.84 158.13 1.82 o -2 3 7 238.47 233.83 3.44 o -1 3 7 1429.00 1452.89 18.49 o 0 3 7 672.04 688.68 11.04 o 1 3 7 142.45 142.84 2.50 o 2 3 7 281.55 297.56 5.66 o 3 3 7 106.73 110.29 2.77 o -5 4 7 69.50 61.85 1.88 o -4 4 7 132.54 127.77 2.56 o -3 4 7 151.02 158.62 2.71 o -2 4 7 31.32 31.77 0.70 o -1 4 7 264.21 286.58 3.70 o 0 4 7 263.05 295.79 4.74 o 1 4 7 176.48 194.67 4.27 o 2 4 7 185.33 193.33 6.08 o -3 5 7 62.93 49.79 1.88 o -2 5 7 15.40 14.02 0.44 o -1 5 7 0.95 0.96 0.34 o 0 5 7 4.55 3.68 0.39 o -6 0 8 156.39 167.88 4.85 o -5 0 8 524.62 553.56 24.63 o -4 0 8 66.04 65.28 1.34 o -3 0 8 147.06 136.37 4.11 o -2 0 8 982.11 950.35 14.08 o -1 0 8 854.31 793.69 12.27 o 0 0 8 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