#------------------------------------------------------------------------------ #$Date: 2023-11-08 05:00:31 +0200 (Wed, 08 Nov 2023) $ #$Revision: 287486 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312343.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_2312343 _cell_angle_alpha 90.000 _cell_angle_beta 129.390 _cell_angle_gamma 90.000 _cell_length_a 36.4676 _cell_length_b 3.8405 _cell_length_c 28.7006 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.7125 _cod_data_source_file xk51020.2GPa_labsup8.hkl _cod_data_source_block 0.2GPa_lab _shelx_title ' 0p2GPa_lab in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 401.03 _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 2 0 0 4188.16 4164.30 136.98 o 4 0 0 12648.91 13441.39 179.93 o 6 0 0 413.62 387.47 6.40 o 8 0 0 1925.57 1514.38 21.53 o 10 0 0 7510.56 8433.91 119.15 o 12 0 0 15801.56 14171.80 296.95 o 14 0 0 11266.95 10896.53 286.70 o 16 0 0 11441.55 12545.94 223.47 o 18 0 0 2149.23 2099.79 42.19 o 20 0 0 100.88 138.91 19.42 o 22 0 0 64.53 49.01 23.25 o 24 0 0 136.26 228.41 27.92 o 26 0 0 1557.08 1506.27 49.48 o 28 0 0 56.47 87.16 38.79 o 30 0 0 587.07 740.77 45.15 o 32 0 0 369.41 466.35 49.98 o 34 0 0 1067.31 1244.92 80.91 o 36 0 0 463.36 260.22 157.08 o 1 1 0 541.86 525.76 9.74 o 3 1 0 5276.93 4883.84 66.01 o 5 1 0 3160.99 3297.15 45.98 o 7 1 0 48092.45 48557.28 651.35 o 9 1 0 778.63 772.92 10.60 o 11 1 0 18458.29 19248.33 250.82 o 13 1 0 3110.15 2699.12 70.66 o 15 1 0 4917.73 5292.41 87.97 o 17 1 0 4184.33 5585.28 76.47 o 19 1 0 5603.37 5679.94 81.49 o 21 1 0 635.12 576.49 17.80 o 23 1 0 4428.82 4906.59 75.11 o 25 1 0 5150.20 5287.18 96.21 o 27 1 0 5324.64 6231.94 126.19 o 29 1 0 1548.04 1713.33 58.62 o 31 1 0 1.46 19.02 35.45 o 33 1 0 2.03 -28.05 41.68 o 35 1 0 382.82 405.62 61.68 o 0 2 0 5701.80 4491.67 107.81 o 2 2 0 25934.93 25487.83 603.83 o 4 2 0 6939.95 6170.91 210.01 o 6 2 0 4244.04 3499.05 83.36 o 8 2 0 39.21 13.89 7.50 o 10 2 0 4590.94 4113.30 84.59 o 12 2 0 1254.43 1312.31 29.83 o 14 2 0 5428.03 5271.17 104.66 o 16 2 0 249.81 153.91 14.27 o 18 2 0 2782.23 2613.48 45.99 o 20 2 0 1633.79 2162.82 50.35 o 22 2 0 269.12 296.94 21.97 o 24 2 0 171.56 66.18 25.55 o 26 2 0 890.39 579.69 30.79 o 28 2 0 321.32 234.25 32.93 o 30 2 0 241.33 384.09 36.07 o 32 2 0 542.23 367.02 51.44 o 34 2 0 3161.22 3989.71 371.93 o 1 3 0 224.67 333.90 21.80 o 3 3 0 161.88 224.78 18.80 o 5 3 0 4349.21 3983.50 70.31 o 7 3 0 702.89 880.85 31.21 o 9 3 0 27910.28 23491.69 706.85 o 11 3 0 332.35 266.89 28.79 o 13 3 0 1144.81 1274.35 48.71 o 15 3 0 1684.68 1762.41 77.95 o 17 3 0 509.58 530.89 33.22 o 19 3 0 22.24 30.05 35.57 o 21 3 0 2847.31 3041.49 96.48 o 23 3 0 184.22 127.38 38.14 o 25 3 0 2054.69 1882.21 56.65 o 27 3 0 624.74 721.64 55.20 o 29 3 0 122.81 97.46 77.95 o 31 3 0 53.05 99.57 105.82 o 0 4 0 1486.34 1302.08 97.38 o 2 4 0 6179.76 5086.46 279.96 o 4 4 0 410.52 438.06 40.26 o 6 4 0 1923.12 2186.58 109.55 o 8 4 0 9.28 32.35 35.63 o 10 4 0 600.05 702.85 44.73 o 12 4 0 384.97 181.18 43.91 o 14 4 0 531.29 618.02 54.16 o 16 4 0 969.33 785.35 54.35 o 18 4 0 496.15 661.66 55.24 o 20 4 0 96.66 41.29 61.14 o 22 4 0 161.04 77.71 107.51 o 24 4 0 9.43 261.73 142.35 o 1 5 0 350.04 212.09 103.12 o 3 5 0 51.56 111.46 79.92 o 5 5 0 13.93 -48.55 106.88 o 7 5 0 135.82 13.51 146.35 o -35 1 1 158.29 127.50 47.73 o -31 1 1 412.10 487.86 36.47 o -29 1 1 2717.94 2878.52 81.16 o -27 1 1 4331.32 4895.01 106.59 o -25 1 1 28.32 61.11 21.05 o -23 1 1 1121.53 1228.63 29.81 o -21 1 1 760.78 795.68 21.13 o -19 1 1 15.42 55.57 14.05 o -17 1 1 45.55 176.66 32.62 o -15 1 1 59.81 203.66 10.66 o -13 1 1 11674.09 13077.60 214.40 o -11 1 1 1926.21 1753.53 22.85 o -9 1 1 9811.89 10486.53 113.20 o -7 1 1 12149.77 12974.94 129.80 o -5 1 1 44670.80 45558.42 462.64 o -3 1 1 4785.07 4899.03 86.12 o -1 1 1 87.50 96.79 3.84 o 1 1 1 5035.65 5028.93 86.40 o 3 1 1 313.57 170.32 3.52 o 5 1 1 66.55 27.26 3.29 o 7 1 1 3577.66 3812.34 47.84 o 9 1 1 32.92 5.29 5.14 o 11 1 1 7708.92 8390.53 153.93 o 13 1 1 10671.62 11625.72 176.78 o 15 1 1 9105.53 8945.22 111.02 o 17 1 1 2171.59 2380.18 27.44 o 19 1 1 236.12 324.73 13.80 o 21 1 1 5301.25 5634.02 120.25 o 23 1 1 2289.13 2538.20 54.09 o 25 1 1 173.59 126.29 23.14 o 27 1 1 14.11 50.00 25.73 o 29 1 1 47.83 51.17 30.28 o 31 1 1 432.10 402.68 34.88 o 33 1 1 685.05 718.17 45.10 o 35 1 1 896.33 895.03 120.86 o -34 2 1 627.81 581.60 76.92 o -32 2 1 985.17 749.30 77.48 o -30 2 1 30.09 36.08 37.21 o -28 2 1 115.21 134.87 32.89 o -26 2 1 574.92 714.19 31.12 o -24 2 1 494.60 503.21 26.44 o -22 2 1 361.75 318.48 22.15 o -20 2 1 5360.20 5340.49 115.40 o -18 2 1 2.17 44.08 17.31 o -16 2 1 131.44 94.98 13.24 o -14 2 1 99.09 171.20 16.04 o -12 2 1 436.74 513.68 18.70 o -10 2 1 2.15 10.59 9.84 o -8 2 1 19797.58 17898.86 406.33 o -6 2 1 29.01 38.60 5.82 o -4 2 1 5873.69 4902.27 129.88 o -2 2 1 3847.59 3479.87 85.02 o 0 2 1 4329.25 3064.68 66.26 o 2 2 1 3839.36 3305.60 77.73 o 4 2 1 24110.54 21989.49 562.90 o 6 2 1 5726.56 5222.26 105.79 o 8 2 1 2.68 29.94 7.75 o 10 2 1 1119.87 1058.54 19.87 o 12 2 1 9282.17 9323.11 191.36 o 14 2 1 496.29 455.53 15.47 o 16 2 1 2936.64 3037.95 58.11 o 18 2 1 84.46 65.61 17.66 o 20 2 1 2315.02 2479.20 57.56 o 22 2 1 1874.78 1690.18 49.38 o 24 2 1 1938.13 1882.91 49.35 o 26 2 1 515.25 515.72 30.50 o 28 2 1 604.22 543.75 34.05 o 30 2 1 161.82 177.40 37.13 o 32 2 1 552.55 434.56 39.75 o 34 2 1 475.03 467.31 95.15 o -31 3 1 239.34 159.34 103.52 o -29 3 1 90.00 -56.82 71.30 o -27 3 1 27.20 30.00 50.95 o -25 3 1 680.47 410.18 45.79 o -23 3 1 404.15 303.55 37.95 o -21 3 1 365.31 520.85 36.08 o -19 3 1 1147.48 1367.06 65.62 o -17 3 1 43.84 29.49 29.86 o -15 3 1 745.67 422.61 32.29 o -13 3 1 18.10 -32.20 32.20 o -11 3 1 5365.73 4593.90 114.26 o -9 3 1 1353.50 962.31 32.92 o -7 3 1 12.75 -27.75 27.75 o -5 3 1 316.69 310.51 34.34 o -3 3 1 521.43 576.83 20.79 o -1 3 1 71.29 104.06 30.60 o 1 3 1 408.45 445.12 19.28 o 3 3 1 1.26 18.02 19.72 o 5 3 1 4117.61 3380.65 115.46 o 7 3 1 8985.35 7116.51 188.22 o 9 3 1 44.09 98.24 28.70 o 11 3 1 1305.29 1048.67 42.87 o 13 3 1 1.05 -7.72 30.28 o 15 3 1 1598.83 1636.97 62.12 o 17 3 1 8106.93 7388.76 299.76 o 19 3 1 184.36 241.46 34.01 o 21 3 1 967.56 1096.36 51.25 o 23 3 1 952.04 1158.07 52.40 o 25 3 1 558.76 530.98 58.69 o 27 3 1 33.57 60.44 50.22 o 29 3 1 613.54 580.20 102.98 o -24 4 1 36.68 201.16 142.63 o -22 4 1 1110.02 1433.88 87.80 o -20 4 1 606.39 212.92 61.01 o -18 4 1 3749.42 3341.06 174.57 o -16 4 1 62.41 23.53 49.27 o -12 4 1 839.19 627.93 48.57 o -10 4 1 700.55 682.43 63.60 o -8 4 1 15.07 1.22 37.63 o -6 4 1 7.94 -3.48 38.89 o -4 4 1 1463.74 962.68 54.93 o -2 4 1 4.40 35.21 44.07 o 0 4 1 480.27 239.29 44.59 o 2 4 1 1516.14 1303.01 74.97 o 4 4 1 45.62 96.36 39.56 o 6 4 1 208.06 355.28 35.78 o 8 4 1 3.62 46.65 40.14 o 10 4 1 200.90 381.93 44.38 o 12 4 1 0.15 19.08 44.11 o 14 4 1 1336.52 1164.85 61.71 o 16 4 1 168.90 101.13 48.07 o 18 4 1 558.64 627.96 57.91 o 20 4 1 36.03 13.66 63.03 o 22 4 1 272.83 395.02 142.89 o -7 5 1 84.49 152.14 106.86 o -5 5 1 302.40 314.68 83.64 o -3 5 1 11.54 113.78 103.51 o -1 5 1 351.93 434.56 105.26 o 1 5 1 46.87 79.71 81.91 o 3 5 1 515.69 341.35 92.73 o 5 5 1 22.82 -54.59 109.95 o 7 5 1 1164.28 667.49 167.13 o -34 0 2 422.54 252.49 69.08 o -32 0 2 1897.21 1601.59 106.15 o -30 0 2 303.15 393.23 42.71 o -28 0 2 593.15 641.25 41.55 o -26 0 2 107.07 104.76 32.77 o -24 0 2 16459.99 18102.46 322.20 o -22 0 2 298.48 329.34 25.03 o -20 0 2 38010.62 42736.62 659.26 o -18 0 2 89.91 64.98 15.40 o -16 0 2 9325.51 8742.85 140.73 o -14 0 2 7457.03 9040.12 215.75 o -10 0 2 15976.06 17520.60 257.32 o -8 0 2 34828.48 37192.72 607.76 o -6 0 2 792.46 774.77 31.26 o 2 0 2 909.68 1055.40 34.99 o 4 0 2 12059.72 12031.81 307.24 o 6 0 2 3790.64 3464.04 87.74 o 8 0 2 3713.01 3441.14 62.39 o 10 0 2 16314.85 17326.86 268.08 o 12 0 2 1303.74 1645.39 72.97 o 14 0 2 7124.67 7881.45 234.06 o 16 0 2 1936.98 1964.30 46.22 o 18 0 2 176.83 172.39 18.98 o 20 0 2 1644.85 1308.91 34.23 o 22 0 2 4053.14 4700.96 118.07 o 24 0 2 2936.61 3495.22 78.77 o 26 0 2 96.56 117.92 32.41 o 28 0 2 20199.79 22489.68 663.30 o 30 0 2 286.10 439.04 43.43 o 32 0 2 5286.22 6934.33 295.44 o 34 0 2 7.87 -90.50 91.22 o -35 1 2 726.22 545.11 396.88 o -33 1 2 13.82 41.78 37.19 o -31 1 2 4412.85 4851.94 194.36 o -29 1 2 858.47 878.08 36.16 o -27 1 2 9053.81 9692.75 179.36 o -25 1 2 29.51 37.60 21.85 o -23 1 2 1633.07 1492.49 32.14 o -21 1 2 1848.68 2026.10 33.83 o -19 1 2 1868.49 1915.91 26.48 o -17 1 2 1770.38 1872.33 24.64 o -15 1 2 1726.98 1366.77 30.54 o -13 1 2 15.53 31.78 11.49 o -11 1 2 7800.81 7834.68 101.30 o -9 1 2 23271.41 23042.01 255.69 o -7 1 2 9543.96 10329.99 121.12 o -5 1 2 4310.79 4820.66 71.13 o -3 1 2 49564.64 50718.87 971.93 o -1 1 2 5718.02 5701.40 127.57 o 1 1 2 69674.21 67977.42 1480.70 o 3 1 2 156528.45 149891.84 3366.12 o 5 1 2 1579.34 1567.61 30.82 o 7 1 2 50074.48 53224.17 900.28 o 9 1 2 566.37 603.75 12.44 o 11 1 2 2542.13 2371.94 44.60 o 13 1 2 5225.03 4948.24 77.91 o 15 1 2 173.40 222.56 9.60 o 17 1 2 2142.67 2016.83 33.35 o 19 1 2 63.19 84.04 13.39 o 21 1 2 5204.46 5227.43 102.60 o 23 1 2 721.43 975.18 28.17 o 25 1 2 1298.15 1488.98 30.07 o 27 1 2 73.14 55.81 25.95 o 29 1 2 241.42 310.90 30.55 o 31 1 2 42.27 73.96 36.67 o 33 1 2 476.44 409.46 45.29 o 35 1 2 561.00 601.01 112.77 o -34 2 2 446.77 273.41 141.88 o -32 2 2 286.84 418.38 53.23 o -30 2 2 335.69 339.47 38.11 o -28 2 2 0.93 19.61 33.06 o -26 2 2 612.65 572.44 33.34 o -24 2 2 398.80 442.42 27.17 o -22 2 2 4023.79 4078.57 129.67 o -20 2 2 763.46 701.78 23.64 o -18 2 2 4384.40 4266.66 96.99 o -16 2 2 3261.14 2449.36 59.62 o -14 2 2 4779.99 4659.72 95.53 o -12 2 2 8675.52 8767.88 233.48 o -10 2 2 706.47 570.48 11.68 o -8 2 2 389.87 287.40 9.01 o -6 2 2 48773.98 45080.66 1137.33 o -4 2 2 10621.22 10049.64 262.40 o -2 2 2 15067.95 14484.91 299.27 o 0 2 2 469.17 592.71 18.14 o 2 2 2 213.74 99.44 6.33 o 4 2 2 100.18 168.01 8.36 o 6 2 2 3982.26 3202.60 69.02 o 8 2 2 79.51 14.14 9.17 o 10 2 2 2265.16 2469.61 67.17 o 12 2 2 963.34 622.16 18.24 o 14 2 2 4238.43 4803.29 101.31 o 16 2 2 3545.65 2630.23 45.29 o 18 2 2 410.52 499.39 18.96 o 20 2 2 36.07 100.71 19.63 o 22 2 2 803.88 1050.07 31.57 o 24 2 2 514.38 309.12 25.55 o 26 2 2 121.71 154.62 27.29 o 28 2 2 9.83 -0.82 33.73 o 30 2 2 3144.67 3593.24 176.19 o 32 2 2 1403.36 1385.93 131.49 o 34 2 2 93.52 75.85 147.79 o -29 3 2 1770.31 1662.26 99.99 o -27 3 2 528.69 502.98 57.01 o -25 3 2 1995.71 1879.26 85.93 o -23 3 2 111.19 95.83 37.40 o -21 3 2 1423.24 1607.97 55.92 o -19 3 2 1966.99 1785.44 76.46 o -17 3 2 781.16 907.80 36.94 o -15 3 2 485.82 652.73 33.04 o -13 3 2 2352.49 2094.99 68.30 o -11 3 2 4148.50 4072.50 73.22 o -9 3 2 749.56 972.25 45.72 o -7 3 2 2032.64 2261.59 60.01 o -5 3 2 505.42 477.49 20.46 o -3 3 2 243.61 417.18 22.49 o -1 3 2 178.19 198.98 21.33 o 1 3 2 1750.03 1945.62 57.29 o 3 3 2 2324.85 2037.21 83.83 o 5 3 2 8622.26 7410.89 271.22 o 7 3 2 1460.91 1445.15 41.71 o 9 3 2 207.56 237.06 28.38 o 11 3 2 785.98 728.68 32.69 o 13 3 2 6544.05 5985.67 162.98 o 15 3 2 3.24 51.60 28.83 o 17 3 2 102.34 150.58 35.14 o 19 3 2 3665.53 3676.01 115.10 o 21 3 2 166.61 144.12 37.20 o 23 3 2 1490.29 2178.98 62.10 o 25 3 2 12.32 -6.06 46.65 o 27 3 2 122.99 211.87 55.35 o 29 3 2 13.86 72.28 82.07 o -22 4 2 821.17 963.88 100.01 o -20 4 2 385.96 297.69 75.41 o -18 4 2 1415.16 1254.85 185.00 o -16 4 2 5.28 66.94 48.41 o -14 4 2 3140.65 3629.02 110.73 o -12 4 2 876.46 614.48 47.58 o -10 4 2 1164.07 1363.07 48.13 o -8 4 2 604.73 506.88 43.92 o -6 4 2 360.40 375.70 51.17 o -4 4 2 107.04 52.34 48.96 o -2 4 2 5363.25 4016.07 172.04 o 0 4 2 355.43 248.81 44.26 o 2 4 2 861.86 687.72 47.07 o 4 4 2 91.43 66.53 34.38 o 6 4 2 123.37 96.66 35.82 o 8 4 2 53.99 25.13 43.86 o 10 4 2 200.16 37.68 45.57 o 12 4 2 4.90 -14.02 44.78 o 14 4 2 18.55 27.06 46.75 o 16 4 2 147.82 182.73 49.80 o 18 4 2 192.58 193.81 57.63 o 20 4 2 358.28 357.45 117.21 o 22 4 2 4.71 21.93 139.36 o -9 5 2 1.52 -135.34 151.08 o -7 5 2 119.15 117.65 103.05 o -5 5 2 3.85 33.62 102.67 o -3 5 2 186.96 193.62 103.76 o -1 5 2 215.01 115.60 103.34 o 1 5 2 309.95 218.61 109.75 o 3 5 2 507.92 196.02 109.38 o 5 5 2 547.81 307.83 153.79 o 13 5 2 54.97 42.27 148.26 o -33 1 3 59.73 58.28 51.67 o -31 1 3 1011.99 967.39 102.78 o -29 1 3 54.87 98.28 31.00 o -27 1 3 36.65 49.33 25.05 o -25 1 3 1912.13 1871.39 40.30 o -23 1 3 653.11 433.06 23.78 o -21 1 3 0.21 -17.61 17.61 o -19 1 3 1959.08 2350.39 33.51 o -17 1 3 875.30 1301.96 20.99 o -15 1 3 3890.21 4038.69 189.72 o -13 1 3 14853.47 15609.52 275.52 o -11 1 3 16734.30 19004.84 267.80 o -9 1 3 6500.06 7429.61 148.17 o -7 1 3 39579.10 39901.21 860.05 o -5 1 3 20815.04 19598.14 743.15 o -3 1 3 8000.95 7862.04 290.72 o -1 1 3 13505.54 12169.60 316.89 o 1 1 3 160828.14 154845.91 3834.77 o 3 1 3 14811.77 12907.32 328.74 o 5 1 3 761.47 1127.01 25.78 o 7 1 3 8121.54 8596.56 170.98 o 9 1 3 1390.17 1686.74 39.53 o 11 1 3 1048.61 1145.84 18.53 o 13 1 3 562.66 495.67 10.79 o 15 1 3 11407.97 12018.68 198.80 o 17 1 3 5221.48 4977.02 83.71 o 19 1 3 6542.48 6459.07 111.79 o 21 1 3 3124.30 3864.41 66.21 o 23 1 3 1337.91 1477.21 27.57 o 25 1 3 2.71 7.58 24.07 o 27 1 3 737.33 528.18 28.70 o 29 1 3 322.43 313.75 31.74 o 31 1 3 148.94 148.26 36.84 o 33 1 3 73.07 87.39 56.03 o -32 2 3 892.30 547.63 56.10 o -30 2 3 90.01 21.86 45.71 o -28 2 3 12.74 15.05 32.90 o -26 2 3 44.82 12.76 30.24 o -24 2 3 11.19 -23.77 28.01 o -22 2 3 1884.66 1968.89 45.92 o -20 2 3 1278.31 1444.08 36.96 o -18 2 3 892.08 1018.66 36.10 o -16 2 3 7504.91 7792.49 151.72 o -14 2 3 5311.14 5267.08 129.27 o -12 2 3 1061.17 1013.11 24.14 o -10 2 3 102.28 227.52 9.04 o -8 2 3 17525.65 16284.87 368.10 o -6 2 3 338.64 493.86 15.87 o -4 2 3 8244.67 9584.85 120.63 o -2 2 3 3410.48 3937.69 89.25 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