#------------------------------------------------------------------------------ #$Date: 2023-11-08 05:00:31 +0200 (Wed, 08 Nov 2023) $ #$Revision: 287486 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312337.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_2312337 _cell_angle_alpha 90.000 _cell_angle_beta 129.048 _cell_angle_gamma 90.000 _cell_length_a 36.3026 _cell_length_b 3.7804 _cell_length_c 28.5989 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.7999 _cod_data_source_file xk51020.6GPa_SRsup2.hkl _cod_data_source_block 0.6GPa_SR _shelx_title ' 0p6GPa_SR in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 398.49 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 0 2 0 4578.62 4186.48 132.46 o 2 2 0 24466.81 24519.80 344.94 o 4 2 0 8082.03 8855.09 346.82 o 1 3 0 235.60 284.88 27.81 o 3 3 0 221.31 219.23 25.93 o 5 3 0 3511.43 3781.09 142.51 o 7 3 0 1483.55 1531.64 104.10 o 0 4 0 811.68 920.42 81.06 o 2 4 0 5517.11 5251.57 148.39 o 4 4 0 534.52 469.97 45.23 o 6 4 0 1890.23 2098.97 125.56 o 8 4 0 58.37 16.83 20.25 o -3 1 1 5959.50 6294.84 121.57 o -1 1 1 179.36 207.78 13.86 o 1 1 1 5474.93 5268.65 98.07 o -6 2 1 147.03 205.00 37.05 o -4 2 1 6737.49 5713.61 125.87 o -2 2 1 3447.69 3309.58 81.97 o 0 2 1 4029.78 2761.26 74.62 o 2 2 1 4317.48 3830.65 108.12 o 4 2 1 24281.35 24771.18 436.89 o -7 3 1 5.44 43.47 37.42 o -5 3 1 251.12 343.76 34.34 o -3 3 1 458.22 626.65 43.33 o -1 3 1 46.81 69.67 14.83 o 1 3 1 345.92 370.54 32.28 o 3 3 1 1.32 12.83 8.04 o 5 3 1 3372.99 3147.21 150.09 o 7 3 1 8520.92 8101.17 382.09 o -10 4 1 788.90 771.04 84.90 o -8 4 1 6.65 -11.42 12.91 o -6 4 1 9.08 27.83 6.59 o -4 4 1 932.52 836.57 58.96 o -2 4 1 2.10 -12.36 12.36 o 0 4 1 396.93 236.48 30.87 o 2 4 1 1251.41 1133.35 88.06 o 4 4 1 55.47 44.42 12.22 o 6 4 1 115.57 262.11 45.64 o 8 4 1 0.10 -4.93 11.83 o -3 1 2 48890.43 42298.36 625.40 o -1 1 2 4251.15 4690.43 193.80 o 1 1 2 70008.06 65210.88 900.47 o -6 2 2 44693.80 44986.45 558.83 o -4 2 2 8733.19 9100.95 161.34 o -2 2 2 13579.81 13454.70 188.91 o 0 2 2 341.77 541.97 31.37 o 2 2 2 91.24 53.28 12.81 o 4 2 2 119.85 243.39 61.20 o -9 3 2 696.19 703.01 75.80 o -7 3 2 1761.37 2094.54 95.94 o -5 3 2 452.96 356.76 34.30 o -3 3 2 448.82 432.69 33.82 o -1 3 2 179.79 153.56 20.70 o 1 3 2 1651.54 1773.27 73.17 o 3 3 2 2288.67 2158.90 103.59 o 5 3 2 8623.27 8686.57 258.77 o -10 4 2 1323.58 1189.03 109.87 o -8 4 2 615.10 476.31 61.87 o -6 4 2 330.50 433.44 43.29 o -4 4 2 213.49 104.87 18.16 o -2 4 2 4560.82 3676.78 154.29 o 0 4 2 212.71 213.12 30.26 o 2 4 2 664.18 773.98 69.30 o 4 4 2 94.85 86.18 22.64 o 6 4 2 128.45 145.20 34.80 o 8 4 2 49.52 -18.23 29.28 o -5 1 3 17465.62 18122.65 301.81 o -3 1 3 9537.65 9896.65 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237.49 o -14 4 6 351.79 329.93 84.34 o -12 4 6 3.79 14.68 15.51 o -10 4 6 287.48 392.15 46.07 o -8 4 6 0.17 24.90 12.65 o -6 4 6 1516.02 1479.38 79.67 o -4 4 6 262.88 204.48 25.26 o -2 4 6 2013.07 2126.54 151.16 o 0 4 6 2.98 -3.79 15.12 o 2 4 6 1516.37 1609.53 134.90 o 4 4 6 1103.20 683.42 77.81 o -9 1 7 1163.95 1445.26 74.43 o -7 1 7 27.02 8.28 6.64 o -5 1 7 653.28 709.35 47.76 o -3 1 7 26159.62 28914.15 762.31 o -10 2 7 3388.51 3476.98 144.13 o -8 2 7 9.07 2.49 4.69 o -6 2 7 1993.92 1659.78 87.32 o -4 2 7 6141.06 5827.60 136.54 o -2 2 7 18308.69 19476.97 425.95 o 0 2 7 0.63 21.87 18.37 o -13 3 7 528.38 416.12 80.94 o -11 3 7 578.43 683.73 53.64 o -9 3 7 25.70 14.07 8.20 o -7 3 7 1268.85 1141.94 57.96 o -5 3 7 177.02 115.77 18.66 o -3 3 7 128.82 231.83 24.35 o -1 3 7 262.89 292.14 36.26 o 1 3 7 534.67 484.19 51.17 o 3 3 7 2487.74 2429.56 211.49 o -14 4 7 93.59 182.90 41.55 o -12 4 7 489.03 363.64 45.20 o -10 4 7 2.23 16.61 9.27 o -8 4 7 2504.35 2005.45 91.11 o -6 4 7 750.01 659.82 66.39 o -4 4 7 122.39 67.71 11.82 o -2 4 7 94.57 92.07 21.02 o 0 4 7 183.26 132.15 28.54 o 2 4 7 166.39 255.35 33.80 o 4 4 7 614.85 520.94 68.96 o -6 0 8 11829.83 11942.04 191.94 o -4 0 8 12723.13 15846.48 326.69 o -9 1 8 4085.88 4277.78 137.22 o -7 1 8 8552.61 8395.41 197.02 o -5 1 8 2208.33 2566.59 106.13 o -3 1 8 83.64 166.88 31.77 o -1 1 8 2706.44 2324.65 199.91 o -12 2 8 7828.49 8789.72 359.04 o -10 2 8 7209.69 7085.23 178.37 o -8 2 8 5793.59 5402.43 173.38 o -6 2 8 19237.45 18736.64 226.99 o -4 2 8 5456.16 6259.74 134.42 o -2 2 8 5456.87 5810.07 374.80 o 0 2 8 33.84 88.64 43.20 o -13 3 8 1160.14 1544.95 158.66 o -11 3 8 4310.24 4006.69 132.41 o -9 3 8 4820.29 4361.02 176.06 o -7 3 8 3618.15 2819.27 131.41 o -5 3 8 0.98 -6.40 6.62 o -3 3 8 2572.82 2698.21 104.21 o -1 3 8 860.11 885.01 66.44 o 1 3 8 1109.13 1175.81 118.87 o -14 4 8 1954.99 1938.49 136.27 o -12 4 8 225.35 190.33 30.83 o -10 4 8 4073.69 4053.91 148.27 o -8 4 8 8.87 -1.29 13.19 o -6 4 8 1098.38 1094.12 65.75 o -4 4 8 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20172.94 340.38 o -3 3 12 1720.42 1614.81 89.59 o -1 3 12 187.40 190.95 145.29 o -18 4 12 61.99 84.82 53.52 o -16 4 12 303.13 263.99 37.59 o -14 4 12 116.53 113.20 21.30 o -12 4 12 3120.56 3460.91 224.55 o -10 4 12 1030.81 1017.48 103.38 o -8 4 12 0.62 18.03 17.54 o -6 4 12 39.99 32.37 9.03 o -4 4 12 829.71 644.09 64.21 o -2 4 12 960.85 964.00 132.54 o 0 4 12 1795.26 1714.19 145.59 o -15 1 13 9471.45 9061.14 334.88 o -13 1 13 13153.64 14764.44 319.20 o -11 1 13 4459.79 4185.64 145.28 o -9 1 13 3549.35 3681.74 142.17 o -7 1 13 634.49 609.60 59.94 o -5 1 13 5188.93 7120.64 249.02 o -16 2 13 2301.00 1970.51 121.97 o -14 2 13 15.07 47.86 14.32 o -12 2 13 637.08 531.79 58.81 o -10 2 13 186.82 107.06 49.68 o -8 2 13 37.55 -2.21 7.95 o -6 2 13 721.95 760.65 75.93 o -4 2 13 1370.22 1757.06 145.17 o -2 2 13 429.86 208.90 55.93 o -17 3 13 18.85 -6.43 17.13 o -15 3 13 41.68 16.74 12.90 o -13 3 13 90.32 104.44 16.03 o -11 3 13 147.88 158.98 27.42 o -9 3 13 5471.44 5720.78 183.24 o -7 3 13 50.42 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111.89 o -13 1 30 535.95 547.08 129.29 o -32 2 30 345.18 191.23 79.76 o -30 2 30 23.51 13.08 23.87 o -28 2 30 10.47 -1.41 8.08 o -26 2 30 1519.50 1474.30 74.04 o -24 2 30 416.87 382.72 65.01 o -22 2 30 241.96 165.47 46.18 o -20 2 30 653.45 652.84 86.30 o -18 2 30 523.05 437.85 47.41 o -16 2 30 157.98 258.79 37.32 o -14 2 30 173.75 140.17 11.79 o -12 2 30 2246.34 2489.99 272.48 o -31 1 31 964.20 988.62 158.32 o -29 1 31 4.56 -6.90 6.90 o -27 1 31 241.55 360.00 44.69 o -25 1 31 40.87 17.24 42.51 o -19 1 31 4695.00 5241.14 170.93 o -17 1 31 106.36 169.45 31.89 o -15 1 31 10.46 3.77 13.26 o -13 1 31 15.13 48.57 26.04 o -32 2 31 210.75 246.70 88.66 o -30 2 31 1294.68 1340.20 222.55 o -28 2 31 847.73 1032.51 109.15 o -26 2 31 351.10 314.62 68.64 o -24 2 31 218.30 215.92 52.26 o -22 2 31 683.00 520.06 80.05 o -20 2 31 157.94 138.43 34.02 o -18 2 31 19.47 -3.22 21.26 o -16 2 31 863.15 1015.42 99.71 o -32 0 32 2270.19 2130.26 188.55 o -30 0 32 1299.13 1445.56 148.94 o -28 0 32 1885.05 1935.06 172.09 o -26 0 32 2165.33 2235.16 137.92 o -24 0 32 76.49 231.91 44.76 o -22 0 32 3533.90 3005.30 280.29 o -20 0 32 262.20 300.71 72.69 o -18 0 32 916.79 1042.78 124.67 o -16 0 32 683.84 849.13 123.84 o -14 0 32 1405.42 1279.19 158.67 o -33 1 32 641.44 630.30 124.81 o -31 1 32 163.98 218.80 48.29 o -29 1 32 153.66 178.71 32.45 o -27 1 32 71.03 173.72 32.07 o -25 1 32 60.42 35.40 17.29 o -23 1 32 351.71 433.57 43.99 o -21 1 32 219.05 172.40 30.06 o -19 1 32 1593.76 1322.35 89.53 o -17 1 32 537.84 711.83 71.56 o -15 1 32 111.30 89.81 31.78 o -30 2 32 454.03 403.04 78.12 o -28 2 32 700.38 791.16 64.43 o -26 2 32 8.53 -18.82 18.82 o -24 2 32 591.73 550.60 107.54 o -22 2 32 551.85 427.38 85.21 o -33 1 33 583.68 742.54 180.14 o -31 1 33 54.12 22.21 15.33 o -29 1 33 20.88 19.22 13.60 o -27 1 33 748.81 898.18 109.56 o -25 1 33 384.73 337.77 47.42 o -23 1 33 336.50 393.37 50.17 o -21 1 33 109.57 84.04 21.37 o -19 1 33 823.76 1052.55 113.38 o -17 1 33 1323.83 1570.19 110.31 o -34 0 34 3604.99 4340.11 283.55 o -32 0 34 997.52 1598.68 163.21 o -30 0 34 2396.76 3100.71 231.58 o -28 0 34 173.52 213.11 45.15 o -26 0 34 2444.91 3278.15 389.50 o -24 0 34 18.96 42.85 23.55 o -22 0 34 1972.17 1774.96 216.19 o -20 0 34 1042.21 861.48 116.59 o -18 0 34 0.62 40.47 16.25 o -35 1 34 34.19 -18.06 18.06 o -33 1 34 68.41 193.11 48.48 o -31 1 34 487.51 477.10 99.90 o -29 1 34 0.16 -6.09 9.51 o -27 1 34 1824.63 1200.72 125.44 o -25 1 34 678.19 669.34 72.56 o -23 1 34 804.74 722.93 70.26 o -21 1 34 215.77 206.69 46.64 o