#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:45:48 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181878 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/59/2105908.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_2105908 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.1895 _cell_length_b 11.5892 _cell_length_c 12.6005 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7036 _cod_data_source_file xk5015cmpd_4_17.0_kbarsup36.hkl _cod_data_source_block cmpd_4_17.0_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' s3ptbr3 in P2(1)2(1)2(1) 17.0 kbar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.97 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 4 0 0 4895.40 4809.24 143.52 o 6 0 0 21646.59 21815.88 638.75 o 8 0 0 7551.66 7828.18 336.96 o 3 1 0 11651.95 11833.39 127.27 o 4 1 0 25343.89 26014.09 234.55 o 5 1 0 8337.93 8199.68 236.96 o 6 1 0 15.33 7.87 14.60 o 7 1 0 5976.59 6067.65 196.02 o 8 1 0 8359.60 8327.40 246.55 o 9 1 0 6749.72 6102.28 320.49 o 2 2 0 25485.49 25526.63 255.13 o 3 2 0 8306.56 8578.71 116.25 o 4 2 0 8906.67 8803.22 134.52 o 5 2 0 19795.93 19842.45 275.42 o 6 2 0 3520.85 3357.69 135.79 o 7 2 0 10633.31 10604.06 261.47 o 8 2 0 2000.82 2030.66 122.75 o 9 2 0 645.47 727.29 109.74 o 2 3 0 9901.91 9693.23 91.08 o 3 3 0 17945.23 18093.24 177.83 o 4 3 0 23725.62 24129.69 232.70 o 5 3 0 3689.60 3490.06 133.43 o 6 3 0 149.11 145.61 27.51 o 7 3 0 1029.43 976.60 80.32 o 8 3 0 10894.47 10965.34 290.13 o 9 3 0 6803.41 6813.91 348.42 o 1 4 0 13928.25 13679.20 156.65 o 2 4 0 20676.28 20959.01 185.38 o 3 4 0 14729.61 14997.31 146.79 o 4 4 0 28596.03 28855.72 264.81 o 5 4 0 2102.05 2067.08 78.72 o 6 4 0 4879.97 4857.37 157.10 o 7 4 0 139.26 109.23 40.93 o 8 4 0 5780.15 5402.20 207.17 o 9 4 0 1102.16 1139.45 146.46 o 1 5 0 124.00 112.46 10.71 o 2 5 0 36663.93 36860.05 421.56 o 3 5 0 22727.32 23047.42 193.93 o 4 5 0 12084.13 12234.81 180.71 o 5 5 0 7337.02 7467.26 155.00 o 6 5 0 111.61 121.01 24.51 o 7 5 0 2756.39 2856.56 142.99 o 8 5 0 1554.44 1503.56 120.38 o 9 5 0 4728.31 4680.95 306.43 o 0 6 0 19685.46 20395.93 348.03 o 1 6 0 17057.74 14584.38 583.93 o 2 6 0 8668.10 8515.55 152.21 o 3 6 0 1609.64 1593.27 56.02 o 4 6 0 950.37 945.57 51.63 o 5 6 0 9784.00 10058.04 186.66 o 6 6 0 395.75 344.52 39.40 o 7 6 0 10650.78 10640.32 304.99 o 8 6 0 242.50 137.12 57.13 o 9 6 0 1268.94 1320.68 168.70 o 1 7 0 13755.44 13929.52 222.24 o 2 7 0 28706.68 28059.65 548.52 o 3 7 0 18960.41 19195.37 283.57 o 4 7 0 4780.32 4808.66 141.81 o 5 7 0 117.80 136.51 23.35 o 6 7 0 2104.63 1911.67 100.51 o 7 7 0 466.30 405.01 71.90 o 8 7 0 5699.60 5713.73 336.92 o 9 7 0 3503.23 3558.91 677.74 o 0 8 0 32643.80 31610.30 507.75 o 1 8 0 473.32 485.62 44.39 o 2 8 0 2778.91 2861.40 99.13 o 3 8 0 5639.29 5643.44 144.83 o 4 8 0 172.03 210.58 37.96 o 5 8 0 1425.97 1499.48 109.80 o 6 8 0 32753.09 29880.20 1257.38 o 7 8 0 635.68 567.25 192.15 o 1 9 0 7940.38 8173.82 196.64 o 2 9 0 22259.13 23185.53 360.08 o 3 9 0 7287.33 7707.15 256.57 o 4 9 0 847.49 759.52 93.34 o 5 9 0 939.33 1002.26 115.34 o 6 9 0 3.47 23.12 42.34 o 0 10 0 2525.27 2718.10 169.61 o 1 10 0 20405.16 21318.70 338.76 o 2 10 0 309.77 346.87 46.23 o 3 10 0 798.01 796.38 86.82 o 4 10 0 530.27 623.88 90.55 o 5 10 0 11129.64 11405.00 407.47 o 6 10 0 1971.33 2053.36 212.32 o 1 11 0 2631.70 2655.97 125.71 o 2 11 0 12532.93 13071.72 304.05 o 3 11 0 7997.89 8193.87 294.77 o 4 11 0 983.13 1015.93 120.35 o 5 11 0 1240.62 1170.81 135.34 o 6 11 0 93.44 33.51 41.01 o 0 12 0 5308.73 5383.91 289.55 o 1 12 0 116.14 108.50 27.09 o 2 12 0 16621.86 16723.72 363.04 o 3 12 0 480.41 522.73 86.38 o 4 12 0 5251.79 4935.19 523.92 o 5 12 0 1.46 1.69 70.57 o 6 12 0 11393.32 11494.08 1334.47 o 7 12 0 64.83 -13.60 36.63 o 1 13 0 3528.61 3742.64 192.05 o 2 13 0 6220.46 6388.83 277.52 o 3 13 0 4198.60 4385.77 303.44 o 4 13 0 5725.67 5638.96 438.55 o 5 13 0 80.34 20.85 67.76 o 6 13 0 2.70 24.45 45.93 o 0 14 0 2136.85 2184.69 217.13 o 1 14 0 7388.50 7841.94 291.20 o 2 14 0 455.03 380.32 91.14 o 3 14 0 47.95 -9.82 32.55 o 4 14 0 1199.17 1159.75 202.78 o 5 14 0 5734.48 5614.68 670.47 o 1 15 0 25.45 49.65 70.27 o 2 15 0 3810.37 3873.15 368.70 o 3 15 0 7360.21 7646.68 748.54 o 0 16 0 9408.31 6480.08 683.47 o 1 16 0 115.70 90.24 122.66 o 3 0 1 8173.95 7822.21 236.28 o 4 0 1 20553.21 19378.53 354.47 o 5 0 1 7780.15 7559.89 160.51 o 6 0 1 5941.33 5970.40 179.89 o 7 0 1 1542.68 1448.86 94.85 o 8 0 1 5822.16 5917.69 224.25 o 9 0 1 300.92 319.96 73.14 o -9 1 1 655.87 594.60 100.52 o -8 1 1 6811.01 6562.23 256.74 o -7 1 1 13185.20 12944.23 288.04 o -6 1 1 7095.36 7143.76 197.44 o -5 1 1 34735.20 34924.30 357.43 o -4 1 1 28702.89 28481.78 394.09 o -3 1 1 1010.05 958.12 51.93 o 3 1 1 1528.66 1454.32 59.84 o 4 1 1 25914.43 25507.94 349.48 o 5 1 1 33440.75 32855.23 348.49 o 6 1 1 7487.44 7540.95 202.69 o 7 1 1 12975.69 12480.15 303.33 o 8 1 1 6430.82 6318.67 216.71 o 9 1 1 1075.67 1099.30 136.87 o -9 2 1 6039.49 5833.54 364.26 o -8 2 1 1279.28 1353.16 117.96 o -7 2 1 4187.81 4187.76 165.23 o -6 2 1 4563.46 4579.90 158.69 o -5 2 1 5060.71 5073.04 128.38 o -4 2 1 14890.07 15257.92 197.65 o -3 2 1 26414.79 26431.10 293.26 o -2 2 1 4882.06 5037.49 103.52 o 2 2 1 5666.25 5499.60 82.98 o 3 2 1 27882.91 28539.80 262.01 o 4 2 1 12643.54 12863.90 174.30 o 5 2 1 4959.06 4848.38 126.10 o 6 2 1 4115.03 4181.87 152.01 o 7 2 1 4625.66 4439.65 169.78 o 8 2 1 877.67 823.60 77.41 o 9 2 1 5867.66 5630.41 314.56 o -9 3 1 3030.80 2912.35 231.11 o -8 3 1 2023.29 1971.22 157.79 o -7 3 1 1882.43 1920.04 121.73 o -6 3 1 8962.10 8931.63 209.01 o -5 3 1 13541.94 13371.71 204.91 o -4 3 1 10187.65 10251.60 161.47 o -3 3 1 38817.47 38947.63 479.92 o -2 3 1 23438.83 23006.53 436.81 o -1 3 1 43298.85 43720.13 736.18 o 1 3 1 36821.27 35747.76 427.28 o 2 3 1 25852.81 26106.09 208.58 o 3 3 1 37362.52 38003.65 275.93 o 4 3 1 10355.67 10347.11 162.43 o 5 3 1 13905.39 13815.09 208.34 o 6 3 1 8436.47 8459.75 203.29 o 7 3 1 2993.03 2769.63 171.17 o 8 3 1 1749.12 1633.20 128.70 o 9 3 1 3279.74 3476.41 252.54 o -9 4 1 573.55 580.36 103.52 o -8 4 1 4816.49 4779.81 228.00 o -7 4 1 3923.56 3967.91 191.92 o -6 4 1 3325.59 3355.64 138.64 o -5 4 1 15383.25 15184.13 235.62 o -4 4 1 27378.53 27623.70 328.94 o -3 4 1 40.62 59.46 9.57 o -2 4 1 22055.91 22238.14 259.34 o -1 4 1 27525.93 25688.05 668.88 o 0 4 1 4437.60 4437.08 112.13 o 1 4 1 32025.75 30781.90 631.48 o 2 4 1 23195.90 23429.33 218.03 o 3 4 1 111.63 131.80 14.50 o 4 4 1 27710.18 28963.71 284.94 o 5 4 1 14031.13 13686.35 235.50 o 6 4 1 3286.62 3312.82 129.93 o 7 4 1 2748.25 2720.26 136.56 o 8 4 1 4965.51 5091.54 219.09 o 9 4 1 628.11 687.67 114.40 o -9 5 1 2789.83 2647.91 243.12 o -8 5 1 4352.97 4239.73 219.45 o -7 5 1 3464.47 3491.10 184.34 o -6 5 1 3742.36 4022.69 166.00 o -5 5 1 7931.71 7882.19 184.09 o -4 5 1 17434.61 17590.84 256.96 o -3 5 1 34400.09 34213.55 291.53 o -2 5 1 756.01 706.94 36.20 o -1 5 1 5374.42 5242.32 156.18 o 0 5 1 11514.45 11461.60 189.76 o 1 5 1 6054.48 5822.48 94.52 o 2 5 1 1023.64 1069.41 42.99 o 3 5 1 34198.69 34196.67 333.35 o 4 5 1 15928.47 16376.83 210.67 o 5 5 1 6609.70 6426.16 151.77 o 6 5 1 4240.57 4185.17 149.87 o 7 5 1 3850.38 3902.38 169.41 o 8 5 1 4531.51 4486.14 213.67 o 9 5 1 2585.19 2613.77 268.82 o -9 6 1 3251.89 3218.68 266.53 o -8 6 1 922.88 884.52 102.97 o -7 6 1 2014.05 1991.47 155.43 o -6 6 1 10589.33 10675.83 243.22 o -5 6 1 7372.19 7581.50 186.71 o -4 6 1 4253.04 4181.83 119.79 o -3 6 1 40670.37 40707.08 306.34 o -2 6 1 12532.79 12614.85 164.94 o -1 6 1 7227.14 7560.10 163.48 o 0 6 1 9204.40 9307.04 181.46 o 1 6 1 6695.83 6441.48 169.04 o 2 6 1 12495.12 12692.71 178.73 o 3 6 1 40484.77 41269.70 313.11 o 4 6 1 4349.41 4213.63 122.80 o 5 6 1 7786.75 8114.91 178.09 o 6 6 1 11388.62 11101.73 227.64 o 7 6 1 2206.73 2328.21 156.71 o 8 6 1 733.42 845.09 110.51 o 9 6 1 2954.88 2616.07 277.52 o -9 7 1 402.79 339.42 103.27 o -8 7 1 1011.32 992.83 141.09 o -7 7 1 6930.58 6732.79 271.48 o -6 7 1 3503.16 3451.76 143.19 o -5 7 1 10843.28 10595.67 310.40 o -4 7 1 3491.37 3480.07 113.71 o -3 7 1 1041.69 1071.89 51.18 o -2 7 1 25535.62 23872.38 590.39 o -1 7 1 23217.38 23479.52 311.81 o 0 7 1 910.91 970.79 63.22 o 2 7 1 26442.26 25401.46 529.61 o 3 7 1 961.82 886.93 47.17 o 4 7 1 2943.11 2953.42 105.70 o 5 7 1 9687.15 9300.41 198.51 o 6 7 1 3336.82 3522.97 156.95 o 7 7 1 7459.15 7003.60 386.10 o 8 7 1 331.23 389.02 101.19 o -7 8 1 5874.07 4897.32 551.33 o -6 8 1 131.32 80.59 56.34 o -5 8 1 8639.62 8575.06 264.65 o -4 8 1 6721.62 6773.85 201.04 o -3 8 1 3675.38 3578.73 116.91 o -2 8 1 15118.93 15391.10 252.79 o -1 8 1 6716.18 6172.29 273.48 o 0 8 1 2222.27 2161.26 94.70 o 1 8 1 7599.79 7460.13 189.65 o 2 8 1 14924.71 14518.21 394.80 o 3 8 1 3008.76 3059.62 115.00 o 4 8 1 6802.47 6597.88 229.69 o 5 8 1 10112.38 9895.48 287.45 o 6 8 1 255.84 251.07 53.49 o 7 8 1 5910.34 3656.02 486.42 o -6 9 1 6259.44 6355.33 358.53 o -5 9 1 3297.75 3392.31 250.87 o -4 9 1 5565.59 5472.28 297.21 o -3 9 1 869.06 908.10 88.41 o -2 9 1 9252.11 9520.15 232.86 o -1 9 1 26273.73 27186.44 361.28 o 0 9 1 11474.00 11217.69 245.50 o 1 9 1 24622.98 26014.93 404.70 o 2 9 1 8625.54 9079.83 226.05 o 3 9 1 1095.73 1025.15 84.65 o 4 9 1 5771.99 5768.15 266.38 o 5 9 1 3397.02 3226.84 209.63 o 6 9 1 6547.61 6553.65 368.14 o 7 9 1 2837.75 2302.71 413.86 o -6 10 1 10688.56 10473.62 479.00 o -5 10 1 511.62 589.08 106.64 o -4 10 1 627.19 668.62 108.10 o -3 10 1 12453.15 12686.22 348.71 o -2 10 1 2795.87 2788.79 133.74 o -1 10 1 1242.78 1198.90 80.12 o 0 10 1 3916.94 4094.68 157.69 o 1 10 1 1339.22 1412.30 93.01 o 2 10 1 3100.22 2897.51 135.20 o 3 10 1 11739.39 11480.08 302.59 o 4 10 1 1045.12 977.17 114.38 o 5 10 1 800.10 766.53 106.17 o 6 10 1 10056.18 9983.48 471.39 o -6 11 1 3752.24 3470.89 286.52 o -5 11 1 1283.13 1245.63 160.93 o -4 11 1 2850.08 2773.13 239.99 o -3 11 1 9692.52 9965.17 360.98 o -2 11 1 7672.75 7900.81 256.96 o -1 11 1 8847.82 9242.75 252.58 o 0 11 1 4409.61 4736.74 179.86 o 1 11 1 8081.85 8259.52 238.65 o 2 11 1 8376.85 8149.66 241.07 o 3 11 1 10508.79 10560.82 337.42 o 4 11 1 2447.99 2475.39 189.92 o 5 11 1 1923.89 1778.92 167.85 o 6 11 1 3888.64 4006.03 562.07 o -6 12 1 49.83 15.71 122.81 o -5 12 1 4729.36 5341.65 430.19 o -4 12 1 2039.22 2026.92 204.15 o -3 12 1 875.87 969.89 136.85 o -2 12 1 6324.42 6419.37 245.13 o -1 12 1 2769.53 2905.54 162.00 o 0 12 1 2565.31 2687.91 143.37 o 1 12 1 2995.87 3099.33 154.63 o 2 12 1 5659.14 5663.15 211.66 o 3 12 1 973.74 850.44 110.41 o 4 12 1 1956.95 1975.56 203.40 o 5 12 1 4663.31 4817.79 408.55 o 6 12 1 41.46 87.39 86.00 o -6 13 1 1813.80 2102.30 417.83 o -5 13 1 3451.96 3522.15 362.57 o -4 13 1 1761.38 1801.14 247.08 o -3 13 1 5395.53 5524.16 339.74 o -2 13 1 4570.80 4516.25 259.06 o -1 13 1 4005.34 3861.17 197.29 o 0 13 1 3107.70 3001.59 158.71 o 1 13 1 4208.70 4281.04 190.96 o 2 13 1 4966.76 5180.03 229.88 o 3 13 1 6455.95 6697.84 374.92 o 4 13 1 2028.36 2136.13 266.65 o 5 13 1 3091.47 3116.72 487.97 o 6 13 1 1818.81 1844.16 407.51 o -5 14 1 946.95 1188.46 306.32 o -4 14 1 1394.52 1410.32 226.08 o -3 14 1 6095.83 6451.56 467.04 o -2 14 1 2303.61 2531.32 230.90 o -1 14 1 2497.50 2457.54 177.40 o 0 14 1 2757.28 2716.22 170.88 o 1 14 1 2664.75 2696.08 170.25 o 2 14 1 3019.39 3072.98 227.79 o 3 14 1 5689.93 6094.27 452.19 o 4 14 1 1567.61 1466.36 325.74 o 5 14 1 991.71 990.76 281.90 o -3 15 1 444.68 402.80 171.66 o -2 15 1 1423.25 1365.47 217.69 o -1 15 1 3756.16 3919.33 296.51 o 0 15 1 1895.96 2325.50 231.33 o 1 15 1 4310.97 4662.15 331.41 o 2 15 1 1024.18 1267.84 295.04 o 3 15 1 694.77 687.95 221.42 o -1 16 1 3103.93 2872.69 462.70 o 0 16 1 257.65 114.19 72.31 o 1 16 1 3175.46 3150.74 350.79 o 2 0 2 43496.32 47462.77 1103.72 o 3 0 2 50795.99 51440.34 875.72 o 4 0 2 541.25 502.74 40.37 o 5 0 2 6671.69 6700.71 168.92 o 6 0 2 1301.77 1322.01 92.37 o 7 0 2 3828.66 3754.34 182.97 o 8 0 2 2627.86 2647.31 166.71 o 9 0 2 9814.15 9934.83 429.01 o -9 1 2 16.22 68.90 59.23 o -8 1 2 2409.84 2250.35 154.36 o -7 1 2 7213.60 7051.65 251.44 o -6 1 2 7413.00 7587.45 239.54 o -5 1 2 16759.30 15810.42 606.39 o -4 1 2 6308.62 5186.24 437.94 o -3 1 2 954.41 907.31 64.68 o -2 1 2 4159.49 4246.65 226.83 o 2 1 2 3935.51 4131.73 340.38 o 3 1 2 598.22 527.33 48.82 o 4 1 2 5449.72 5382.28 156.50 o 5 1 2 13591.64 14009.09 297.83 o 6 1 2 8699.78 8687.66 238.57 o 7 1 2 7810.70 8104.07 270.37 o 8 1 2 1995.71 1925.47 142.46 o 9 1 2 11.66 163.73 61.21 o -9 2 2 114.99 106.61 41.84 o -8 2 2 10418.50 10326.12 333.57 o -7 2 2 1709.87 1761.39 126.30 o -6 2 2 7829.33 8187.94 280.25 o -5 2 2 3797.73 3660.59 140.49 o -4 2 2 33227.38 29618.15 1054.03 o -3 2 2 8901.70 8845.89 203.90 o 2 2 2 57858.85 63608.74 1361.63 o 3 2 2 8573.93 8494.03 230.10 o 4 2 2 37603.93 38166.98 524.85 o 5 2 2 3726.70 3674.74 118.18 o 6 2 2 8603.63 8790.34 242.01 o 7 2 2 1509.53 1433.18 114.49 o 8 2 2 10585.55 10834.14 342.96 o 9 2 2 90.73 178.99 68.43 o -9 3 2 825.28 997.16 139.15 o -8 3 2 1825.19 1860.11 142.64 o -7 3 2 6144.71 6056.60 238.53 o -6 3 2 12183.55 12375.81 313.18 o -5 3 2 7104.12 7272.81 189.98 o -4 3 2 13652.75 13662.99 285.99 o -3 3 2 2337.93 2315.35 96.96 o -2 3 2 26109.45 26343.41 488.96 o -1 3 2 23811.93 24509.78 465.61 o 1 3 2 27690.06 27898.46 612.49 o 2 3 2 24978.06 25099.83 738.87 o 3 3 2 2788.84 2385.86 144.97 o 4 3 2 12081.51 12367.86 237.64 o 5 3 2 6399.92 6574.42 164.78 o 6 3 2 12492.92 12593.57 268.92 o 7 3 2 5557.60 5656.23 231.51 o 8 3 2 1920.58 2014.48 166.25 o 9 3 2 771.66 672.59 134.43 o -9 4 2 9500.65 10292.49 624.73 o -8 4 2 568.06 616.73 83.93 o -7 4 2 5771.30 5792.92 237.59 o -6 4 2 3877.34 3551.35 154.86 o -5 4 2 4289.93 4360.96 152.72 o -4 4 2 4571.06 4451.96 153.23 o -3 4 2 44168.17 45719.80 558.24 o -2 4 2 6140.47 5803.32 170.45 o -1 4 2 19162.96 17633.96 341.86 o 0 4 2 13304.86 13711.22 357.09 o 1 4 2 21361.13 20862.64 416.97 o 2 4 2 5718.35 5619.40 195.14 o 3 4 2 43429.07 44433.16 635.18 o 4 4 2 4211.48 3835.61 136.63 o 5 4 2 4482.16 4604.32 161.70 o 6 4 2 3479.27 3514.41 168.95 o 7 4 2 7605.72 8045.36 313.13 o 8 4 2 572.53 633.27 92.12 o 9 4 2 9759.50 10262.68 701.29 o -9 5 2 48.04 116.77 59.38 o -8 5 2 3478.47 3366.82 202.42 o -7 5 2 6175.06 6431.92 256.91 o -6 5 2 7980.80 7994.68 240.19 o -5 5 2 13052.17 13094.18 243.82 o -4 5 2 11533.84 11357.02 218.50 o -3 5 2 678.91 665.09 48.07 o -2 5 2 3702.57 3638.79 137.96 o -1 5 2 26876.15 26046.12 383.40 o 0 5 2 47765.92 44775.12 994.54 o 1 5 2 27591.85 27593.47 394.61 o 2 5 2 3161.99 3072.59 122.71 o 3 5 2 752.78 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