#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:45:48 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181878 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/59/2105912.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_2105912 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.9789 _cell_length_b 11.2115 _cell_length_c 12.0441 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.6995 _cod_data_source_file xk5015cmpd_4_62.5_kbarsup40.hkl _cod_data_source_block cmpd_4_62.5_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' s3ptbr5 in P2(1)2(1)2(1) pressure = 62.5' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.85 _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 8613.33 8344.39 270.90 o 6 0 0 18920.53 18284.63 598.57 o 8 0 0 5096.05 5074.37 262.88 o 3 1 0 13413.46 13530.92 233.71 o 4 1 0 33460.52 33424.85 577.58 o 5 1 0 4183.88 4242.02 137.54 o 6 1 0 2019.63 1930.14 91.83 o 7 1 0 10357.31 10089.72 277.82 o 8 1 0 7074.34 6668.32 221.40 o 9 1 0 6484.67 5993.14 316.74 o 2 2 0 23371.46 24139.82 471.32 o 3 2 0 10979.12 11247.56 202.42 o 4 2 0 8829.43 8567.29 170.87 o 5 2 0 22014.02 22081.30 406.26 o 6 2 0 4135.09 4108.35 144.54 o 7 2 0 9266.77 9223.14 262.95 o 8 2 0 2285.29 2252.57 117.22 o 9 2 0 13.76 211.98 67.32 o 1 3 0 48208.05 49008.73 2315.75 o 2 3 0 18626.16 19115.07 290.88 o 3 3 0 20565.01 20755.15 383.00 o 4 3 0 14170.71 14254.04 261.88 o 5 3 0 807.19 796.84 44.93 o 6 3 0 154.47 201.51 32.95 o 7 3 0 1098.25 1008.35 72.47 o 8 3 0 16928.94 14008.16 1992.32 o 9 3 0 7690.62 7613.08 376.19 o 0 4 0 41921.33 42971.76 1361.77 o 1 4 0 16145.10 16810.14 412.86 o 2 4 0 22007.46 22221.35 414.45 o 3 4 0 17462.63 17686.60 386.87 o 4 4 0 35145.73 35616.62 589.41 o 5 4 0 3076.20 3018.96 92.84 o 6 4 0 5853.18 6047.85 180.25 o 7 4 0 90.03 89.24 32.59 o 8 4 0 3114.35 2892.19 177.91 o 9 4 0 2066.54 2217.37 190.60 o 1 5 0 882.80 817.18 28.88 o 2 5 0 51597.04 53707.46 849.19 o 3 5 0 21870.25 22567.52 396.69 o 4 5 0 4070.37 4185.90 109.23 o 5 5 0 5477.20 5610.21 142.10 o 6 5 0 47.60 58.99 27.48 o 7 5 0 6601.05 6744.65 238.93 o 8 5 0 4513.44 4461.75 257.59 o 9 5 0 3835.94 3383.93 247.85 o 0 6 0 21126.54 21315.45 637.93 o 1 6 0 15356.62 14007.71 453.28 o 2 6 0 10662.37 10417.59 201.43 o 3 6 0 2487.41 2534.93 74.35 o 4 6 0 1777.77 1890.75 76.80 o 5 6 0 13266.25 14005.04 294.91 o 6 6 0 174.03 263.71 42.26 o 7 6 0 9729.64 9325.96 330.39 o 8 6 0 251.05 293.44 70.88 o 9 6 0 4053.86 4306.10 394.47 o 1 7 0 16040.46 15104.39 594.93 o 2 7 0 34054.77 34223.84 636.90 o 3 7 0 16126.15 16142.83 350.52 o 4 7 0 5514.70 5626.43 162.80 o 5 7 0 115.66 124.24 26.81 o 6 7 0 56.45 89.29 31.28 o 7 7 0 1606.29 1604.09 157.20 o 8 7 0 2916.10 2613.76 310.24 o 0 8 0 29510.68 28379.30 1059.30 o 1 8 0 1041.32 1009.69 60.38 o 2 8 0 2534.55 2529.63 103.23 o 3 8 0 2900.73 2971.53 132.21 o 4 8 0 346.67 257.04 60.57 o 5 8 0 629.24 825.02 123.74 o 6 8 0 43483.82 43476.79 1835.27 o 1 9 0 12284.56 12185.61 307.19 o 2 9 0 20176.18 20368.44 498.02 o 3 9 0 9431.21 9955.08 345.77 o 4 9 0 1406.74 1355.99 121.20 o 5 9 0 5.61 36.06 48.20 o 6 9 0 934.77 978.39 215.10 o 0 10 0 4624.45 4580.44 226.75 o 1 10 0 20893.00 20312.61 502.11 o 2 10 0 702.69 696.13 62.68 o 3 10 0 465.36 474.59 74.09 o 4 10 0 717.52 795.25 113.57 o 5 10 0 17436.96 18752.03 775.67 o 6 10 0 2086.21 1991.82 201.91 o 1 11 0 893.55 810.22 69.43 o 2 11 0 17317.54 17797.29 506.62 o 3 11 0 9164.87 9309.18 457.42 o 4 11 0 154.26 100.10 64.94 o 5 11 0 1311.23 1311.21 159.60 o 6 11 0 218.51 212.33 167.88 o 0 12 0 9215.38 9051.68 645.07 o 1 12 0 371.54 344.58 66.91 o 2 12 0 16391.36 17940.59 642.37 o 3 12 0 1530.71 1691.46 173.39 o 4 12 0 10332.61 11315.72 1242.31 o 5 12 0 99.76 84.26 82.59 o 6 12 0 10632.59 12541.81 1167.34 o 1 13 0 6875.31 6631.10 292.85 o 2 13 0 5433.28 5987.84 312.24 o 3 13 0 3774.15 4129.25 359.13 o 4 13 0 7500.67 7677.84 1050.45 o 5 13 0 280.33 485.84 230.83 o 0 14 0 2468.67 1714.39 673.57 o 1 14 0 9463.38 9480.89 451.50 o 2 14 0 416.68 375.05 119.20 o 3 14 0 53.27 -22.23 105.54 o 4 14 0 1307.55 1245.13 313.71 o 1 15 0 127.84 195.25 142.59 o 2 15 0 3054.54 2515.02 395.63 o 3 0 1 5940.68 5920.61 171.08 o 4 0 1 17896.37 16961.63 298.72 o 5 0 1 14505.00 14144.17 289.09 o 6 0 1 8655.48 8450.70 235.40 o 7 0 1 172.19 203.47 35.95 o 8 0 1 8438.57 7811.07 271.16 o 9 0 1 393.63 443.39 113.73 o -9 1 1 448.19 479.60 98.27 o -8 1 1 7810.91 7453.00 255.74 o -7 1 1 16004.93 15662.20 414.83 o -6 1 1 6278.39 6133.33 188.36 o -5 1 1 33796.84 33866.68 660.37 o -4 1 1 31776.62 31350.06 531.22 o -3 1 1 930.63 913.11 43.24 o -2 1 1 2686.64 2631.96 74.38 o 2 1 1 1457.73 1422.26 49.93 o 3 1 1 1432.36 1217.29 82.01 o 4 1 1 28925.15 27709.99 466.80 o 5 1 1 32909.51 32568.98 637.37 o 6 1 1 6744.33 6735.24 201.19 o 7 1 1 16324.14 15765.33 391.83 o 8 1 1 7149.06 6863.53 243.66 o 9 1 1 671.49 714.88 103.35 o -9 2 1 6217.24 5482.95 367.16 o -8 2 1 728.95 691.19 71.80 o -7 2 1 5912.50 5620.83 202.20 o -6 2 1 4773.53 4830.99 162.24 o -5 2 1 4008.40 3804.40 107.75 o -4 2 1 18034.89 17959.74 330.14 o -3 2 1 28874.14 29191.65 708.85 o -2 2 1 4073.84 3873.50 127.28 o 2 2 1 4632.72 4624.91 123.86 o 3 2 1 31282.84 30964.35 502.19 o 4 2 1 15311.94 15089.94 300.37 o 5 2 1 3591.29 3515.47 108.08 o 6 2 1 4306.76 4150.00 147.40 o 7 2 1 6130.70 5983.75 197.86 o 8 2 1 506.74 449.67 58.39 o 9 2 1 6216.60 6132.92 327.77 o -9 3 1 3677.26 3385.15 234.47 o -8 3 1 2095.14 2105.80 147.28 o -7 3 1 3241.06 3199.30 145.78 o -6 3 1 11216.76 11013.02 309.77 o -5 3 1 13568.05 13482.49 286.70 o -4 3 1 8944.72 8971.17 198.62 o -3 3 1 42856.29 42732.30 924.31 o -2 3 1 25797.92 25316.00 706.91 o -1 3 1 40492.12 41004.38 1608.19 o 1 3 1 34168.11 35224.68 973.24 o 2 3 1 28449.67 28612.62 497.85 o 3 3 1 40804.95 41802.92 671.72 o 4 3 1 9152.05 9174.09 184.90 o 5 3 1 13741.35 13884.82 295.25 o 6 3 1 10758.13 10320.49 260.24 o 7 3 1 4510.68 4595.26 169.25 o 8 3 1 1564.57 1397.63 119.60 o 9 3 1 4346.37 4357.65 271.99 o -9 4 1 1452.14 1466.19 156.55 o -8 4 1 6435.78 6613.53 292.84 o -7 4 1 7833.15 7922.98 281.75 o -6 4 1 3463.01 3569.47 146.31 o -5 4 1 12395.98 12405.22 272.23 o -4 4 1 22864.53 23583.94 446.98 o -3 4 1 690.52 614.98 31.30 o -2 4 1 24413.99 25100.31 558.23 o -1 4 1 27797.00 27908.42 1034.67 o 0 4 1 6718.12 6875.71 188.95 o 1 4 1 32470.16 32369.49 631.47 o 2 4 1 26040.89 26624.02 536.43 o 3 4 1 744.34 796.54 33.84 o 4 4 1 22964.56 23633.56 411.32 o 5 4 1 11216.84 11179.19 240.62 o 6 4 1 3824.88 3914.43 138.00 o 7 4 1 5762.87 5831.02 200.13 o 8 4 1 6574.67 6249.07 284.01 o 9 4 1 1007.51 1084.16 186.65 o -9 5 1 3854.56 3565.73 258.05 o -8 5 1 4775.79 4432.82 236.17 o -7 5 1 2739.35 2667.72 148.48 o -6 5 1 3827.02 3930.20 158.90 o -5 5 1 11707.76 11809.25 280.47 o -4 5 1 16565.91 16323.51 347.52 o -3 5 1 35854.75 35554.18 709.60 o -2 5 1 1604.45 1663.19 55.01 o -1 5 1 5673.70 5527.94 194.53 o 0 5 1 10981.21 11379.49 296.27 o 1 5 1 5966.18 5951.55 129.62 o 2 5 1 2279.77 2314.57 62.22 o 3 5 1 35444.05 36128.89 616.18 o 4 5 1 15109.48 15378.95 310.77 o 5 5 1 9839.75 10025.37 226.17 o 6 5 1 4545.67 4745.99 159.79 o 7 5 1 3203.22 3226.26 154.02 o 8 5 1 5153.86 5208.52 333.30 o 9 5 1 3893.63 4232.78 392.96 o -9 6 1 3627.42 3428.74 298.70 o -8 6 1 28.08 36.88 50.01 o -7 6 1 5178.24 5434.33 233.41 o -6 6 1 16122.54 16258.65 380.27 o -5 6 1 5817.98 5699.15 169.89 o -4 6 1 4050.90 4086.23 128.21 o -3 6 1 38615.26 39196.32 737.10 o -2 6 1 11675.20 11871.25 256.86 o -1 6 1 6003.48 6160.36 175.85 o 0 6 1 8638.57 8678.63 245.95 o 1 6 1 5657.47 5484.00 166.94 o 2 6 1 11507.09 11486.57 247.84 o 3 6 1 38102.60 39039.81 748.63 o 4 6 1 4311.38 4253.30 125.28 o 5 6 1 6155.13 6332.40 166.48 o 6 6 1 17014.14 17105.33 415.76 o 7 6 1 5511.12 5365.02 253.23 o 8 6 1 33.55 190.79 95.01 o 9 6 1 2995.30 2149.28 1182.88 o -8 7 1 2456.54 2366.43 302.60 o -7 7 1 8480.93 8150.51 468.43 o -6 7 1 4150.05 4217.80 166.28 o -5 7 1 8389.18 8266.51 241.34 o -4 7 1 3691.06 3689.55 132.62 o -3 7 1 1092.62 1094.93 54.93 o -2 7 1 27857.15 28815.27 740.13 o -1 7 1 29520.98 29582.62 656.07 o 0 7 1 908.61 881.15 60.26 o 1 7 1 28663.18 27685.58 574.56 o 2 7 1 28870.95 26732.21 597.68 o 3 7 1 1203.37 1221.03 54.12 o 4 7 1 3085.04 2973.65 109.30 o 5 7 1 7152.80 7217.69 219.36 o 6 7 1 4085.04 4161.85 191.59 o 7 7 1 8817.68 9232.65 477.52 o 8 7 1 1284.68 1257.49 294.19 o -6 8 1 30.43 74.81 53.24 o -5 8 1 17619.15 18097.65 623.26 o -4 8 1 5509.22 5753.98 264.17 o -3 8 1 5556.67 5502.09 296.91 o -2 8 1 16322.10 16969.96 431.86 o -1 8 1 5039.11 4921.42 176.86 o 0 8 1 458.98 416.78 44.64 o 1 8 1 5626.26 5115.04 191.63 o 2 8 1 15738.90 15509.47 437.20 o 3 8 1 4745.12 4784.28 181.06 o 4 8 1 5555.36 5436.72 227.41 o 5 8 1 19726.58 20753.55 808.95 o 6 8 1 27.99 349.61 96.40 o -6 9 1 7904.37 8724.29 464.70 o -5 9 1 5258.71 5255.56 340.50 o -4 9 1 5382.87 5703.49 321.03 o -3 9 1 507.61 536.33 72.87 o -2 9 1 13284.06 13545.41 388.71 o -1 9 1 27604.97 27581.56 638.91 o 0 9 1 10261.95 10295.06 289.63 o 1 9 1 25599.35 25653.33 600.31 o 2 9 1 12423.21 12517.25 337.42 o 3 9 1 705.98 723.99 74.60 o 4 9 1 5579.13 5659.05 275.08 o 5 9 1 5362.60 5496.93 325.60 o 6 9 1 7975.50 8443.70 1216.93 o -6 10 1 11295.09 11314.35 562.26 o -5 10 1 313.98 335.49 111.08 o -4 10 1 2230.86 2150.25 189.27 o -3 10 1 12837.37 13547.61 584.24 o -2 10 1 4178.17 4501.04 188.52 o -1 10 1 1809.32 1811.55 108.18 o 0 10 1 3152.53 3094.32 134.61 o 1 10 1 2002.98 1860.60 101.13 o 2 10 1 4640.48 4588.05 175.56 o 3 10 1 11900.63 12075.99 412.97 o 4 10 1 3467.76 3520.43 214.22 o 5 10 1 459.66 524.65 101.22 o 6 10 1 10490.25 11267.09 1188.99 o -6 11 1 3780.69 3872.17 367.41 o -5 11 1 2450.53 2524.95 236.21 o -4 11 1 4121.98 4266.63 289.69 o -3 11 1 11957.03 12676.46 573.10 o -2 11 1 5544.97 5674.17 249.44 o -1 11 1 10186.66 10385.27 336.34 o 0 11 1 6839.71 6604.31 226.63 o 1 11 1 9221.74 8755.51 275.27 o 2 11 1 6101.30 6016.15 216.25 o 3 11 1 12862.75 13394.93 513.30 o 4 11 1 3849.16 4158.62 284.96 o 5 11 1 3444.51 3704.74 663.60 o -6 12 1 1565.61 1373.95 224.70 o -5 12 1 4484.49 4967.58 661.21 o -4 12 1 2864.95 2811.01 288.51 o -3 12 1 311.26 311.90 83.66 o -2 12 1 6447.11 6676.23 322.06 o -1 12 1 4533.71 4291.29 196.47 o 0 12 1 3520.72 3222.43 165.35 o 1 12 1 4758.62 4828.70 210.55 o 2 12 1 5626.16 5689.22 236.93 o 3 12 1 280.55 215.61 113.45 o 4 12 1 2323.07 2179.67 385.96 o -5 13 1 5809.64 5921.14 691.05 o -4 13 1 2032.34 1845.71 240.37 o -3 13 1 7060.87 7318.13 507.49 o -2 13 1 5036.47 4941.14 320.56 o -1 13 1 4640.89 4374.28 235.06 o 0 13 1 3912.19 3947.88 211.79 o 1 13 1 4904.90 4787.20 219.83 o 2 13 1 5935.96 5952.44 340.40 o 3 13 1 8719.30 9835.07 885.05 o -4 14 1 2346.40 2733.79 442.24 o -3 14 1 7859.91 7829.62 544.84 o -2 14 1 1294.68 1466.40 209.28 o -1 14 1 4184.76 4466.07 337.11 o 0 14 1 7171.10 7170.21 503.52 o 1 14 1 4413.03 4131.75 370.86 o -2 15 1 1355.64 1009.54 258.99 o -1 15 1 4419.93 3731.24 432.82 o 0 15 1 2313.90 2491.98 288.11 o 1 15 1 5089.90 4880.15 604.36 o 0 16 1 408.63 486.18 203.90 o 2 0 2 44610.60 49172.96 2703.98 o 3 0 2 56299.83 54859.34 1510.38 o 4 0 2 1166.42 1030.84 55.34 o 5 0 2 2546.60 2497.96 88.80 o 6 0 2 432.61 437.55 48.61 o 7 0 2 6009.68 6200.48 238.31 o 8 0 2 2187.03 2034.20 145.71 o 9 0 2 11148.96 11969.54 586.85 o -9 1 2 445.12 325.11 80.08 o -8 1 2 753.05 865.65 95.37 o -7 1 2 6247.89 6320.85 242.38 o -6 1 2 7561.67 7729.01 262.05 o -5 1 2 20489.51 20766.56 541.31 o -4 1 2 8206.64 7856.80 219.26 o -3 1 2 2468.81 2306.53 119.10 o -2 1 2 3700.37 3844.46 218.74 o 3 1 2 1894.06 1657.42 127.93 o 4 1 2 7417.35 6967.92 203.06 o 5 1 2 16584.39 15207.28 404.67 o 6 1 2 7875.76 7872.04 294.68 o 7 1 2 6858.12 6700.40 250.05 o 8 1 2 623.55 602.10 80.83 o 9 1 2 441.55 475.04 105.57 o -9 2 2 372.06 460.18 92.85 o -8 2 2 13860.29 14432.95 494.73 o -7 2 2 1144.58 1148.24 92.15 o -6 2 2 10322.77 10213.73 320.80 o -5 2 2 3666.63 3829.81 150.84 o -4 2 2 30202.93 29018.41 759.19 o -3 2 2 8522.43 8220.40 251.79 o -2 2 2 60208.30 59324.22 2283.94 o 3 2 2 8273.40 8710.03 303.91 o 4 2 2 35040.02 34858.24 856.74 o 5 2 2 3562.92 3484.70 117.69 o 6 2 2 12032.96 12404.48 344.24 o 7 2 2 967.23 858.90 81.32 o 8 2 2 13363.53 13617.95 476.97 o 9 2 2 330.15 365.23 211.60 o -9 3 2 1213.31 1027.47 130.91 o -8 3 2 2339.66 2327.39 160.42 o -7 3 2 4994.30 5008.79 210.94 o -6 3 2 12030.26 12141.70 365.79 o -5 3 2 9252.51 9571.48 289.47 o -4 3 2 14864.69 14715.55 385.50 o -3 3 2 2975.08 2813.99 121.38 o -2 3 2 19084.16 18384.70 798.04 o -1 3 2 22595.29 23292.48 946.50 o 0 3 2 49413.87 49110.45 2681.87 o 1 3 2 25910.53 29889.52 1660.08 o 2 3 2 17995.30 20256.11 1142.05 o 3 3 2 3192.82 3162.54 144.11 o 4 3 2 13167.51 13173.38 387.36 o 5 3 2 8622.37 8897.36 232.96 o 6 3 2 12146.65 12134.36 316.98 o 7 3 2 4295.70 4127.57 188.87 o 8 3 2 2405.80 2532.04 183.49 o 9 3 2 857.79 751.27 162.52 o -9 4 2 9852.99 10632.28 565.00 o -8 4 2 1193.90 1153.31 113.41 o -7 4 2 8359.64 8612.80 304.50 o -6 4 2 3148.59 3039.05 136.25 o -5 4 2 2275.50 2331.78 100.34 o -4 4 2 3925.06 3594.74 124.44 o -3 4 2 43388.53 43793.64 1071.75 o -2 4 2 7204.01 6752.90 233.41 o -1 4 2 24069.11 22010.39 557.02 o 0 4 2 12839.72 13456.68 583.35 o 1 4 2 26737.58 25584.10 846.06 o 2 4 2 6714.92 6717.94 329.87 o 3 4 2 42915.64 43933.33 992.79 o 4 4 2 3590.52 3419.08 109.03 o 5 4 2 2289.00 2264.77 100.23 o 6 4 2 2726.56 2713.70 127.94 o 7 4 2 10572.25 10613.21 413.06 o 8 4 2 1209.20 1355.12 157.85 o 9 4 2 10733.69 11236.32 962.56 o -9 5 2 407.53 270.02 121.85 o -8 5 2 1777.00 1639.18 141.85 o -7 5 2 4886.44 5124.56 222.45 o -6 5 2 8104.65 8197.46 260.40 o -5 5 2 15107.37 14972.80 342.05 o -4 5 2 19703.28 19514.16 530.76 o -3 5 2 552.08 575.68 42.35 o -2 5 2 5174.70 4935.64 190.55 o -1 5 2 24887.90 22252.39 1325.54 o 0 5 2 47198.91 47319.49 1518.09 o 1 5 2 26465.59 27306.84 906.26 o 2 5 2 4356.78 4310.56 174.35 o 3 5 2 690.60 698.55 43.97 o 4 5 2 16958.15 16808.85 470.00 o 5 5 2 15532.95 15892.58 440.20 o 6 5 2 8101.65 7934.91 302.97 o 7 5 2 4676.74 4676.44 256.98 o 8 5 2 1627.44 1723.59 183.18 o -9 6 2 22.67 141.92 113.11 o -8 6 2 11983.10 11614.70 649.82 o -7 6 2 571.81 650.29 79.55 o -6 6 2 941.60 1035.46 71.79 o -5 6 2 335.85 397.30 42.37 o -4 6 2 15493.09 15530.26 421.08 o -3 6 2 6812.91 6829.61 220.09 o -2 6 2 56606.52 57758.02 1641.42 o -1 6 2 252.36 206.39 21.14 o 0 6 2 34008.93 35099.80 1004.14 o 1 6 2 598.76 555.92 39.06 o 2 6 2 61430.23 62971.83 1415.27 o 3 6 2 7022.83 7340.55 195.54 o 4 6 2 15244.48 15526.00 391.83 o 5 6 2 410.23 506.49 58.04 o 6 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