#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:50:46 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181891 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/91/2239105.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_2239105 _cell_angle_alpha 90.000 _cell_angle_beta 100.035 _cell_angle_gamma 90.000 _cell_length_a 14.7824 _cell_length_b 10.8826 _cell_length_c 18.0303 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file sj5375Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050823d in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 529.30 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 116004.25 127577.43 2690.84 o 3 0 0 30310.43 32260.62 704.09 o 4 0 0 11955.74 11739.91 426.86 o 5 0 0 28729.40 27075.44 615.50 o 6 0 0 11749.79 11918.46 355.19 o 7 0 0 190.61 192.71 56.72 o 8 0 0 47152.89 46053.89 1857.55 o 9 0 0 329.96 394.70 83.00 o 10 0 0 30206.95 28732.23 888.05 o 11 0 0 11208.61 10528.86 338.88 o 12 0 0 3539.44 3701.57 204.57 o 13 0 0 6982.85 6894.73 279.77 o 14 0 0 2334.39 2284.13 195.03 o 15 0 0 2907.86 3462.60 334.65 o 16 0 0 794.15 508.60 197.10 o 17 0 0 949.62 874.10 246.72 o 1 1 0 57884.07 61045.27 2651.49 o 2 1 0 4562.01 4965.53 223.84 o 3 1 0 28318.14 28734.22 514.11 o 4 1 0 27879.03 30331.47 620.58 o 5 1 0 13596.79 14089.78 246.26 o 6 1 0 405.46 436.43 42.00 o 7 1 0 4097.47 3841.90 109.95 o 8 1 0 12.38 3.91 41.40 o 9 1 0 11311.99 10319.50 219.61 o 10 1 0 1094.81 1237.42 98.37 o 11 1 0 5806.58 5589.79 187.08 o 12 1 0 4006.79 3671.92 188.66 o 13 1 0 164.54 108.99 96.45 o 14 1 0 1341.62 1513.27 132.34 o 15 1 0 5.93 13.25 95.02 o 16 1 0 20.31 3.62 100.94 o 17 1 0 64.03 -123.63 123.63 o 0 2 0 51539.98 60587.56 1789.05 o 1 2 0 22018.84 25295.64 1110.47 o 2 2 0 61698.27 68959.68 2236.60 o 3 2 0 1498.92 1545.48 84.34 o 4 2 0 40443.05 42402.14 1744.24 o 5 2 0 4071.33 3960.91 152.48 o 6 2 0 24913.61 26123.85 639.64 o 7 2 0 6697.01 6240.41 229.09 o 8 2 0 4617.18 4602.54 149.80 o 9 2 0 4744.62 4429.09 171.41 o 10 2 0 1452.61 1298.14 99.61 o 11 2 0 77.15 -4.58 69.95 o 12 2 0 4294.56 4233.09 174.20 o 13 2 0 521.61 542.72 99.42 o 14 2 0 1753.86 1762.42 139.83 o 15 2 0 1874.87 2010.53 155.72 o 16 2 0 384.45 477.84 121.95 o 17 2 0 1452.95 1873.52 211.92 o 1 3 0 52654.38 57454.75 1391.60 o 2 3 0 354.55 502.39 47.70 o 3 3 0 68620.63 74821.42 1961.57 o 4 3 0 621.57 609.32 37.65 o 5 3 0 65246.03 64097.29 2648.96 o 6 3 0 3916.08 4025.54 203.89 o 7 3 0 10452.88 8631.39 439.26 o 8 3 0 8798.60 9026.40 227.52 o 9 3 0 8862.86 8298.01 359.37 o 10 3 0 12083.94 11548.42 379.47 o 11 3 0 14599.34 14218.99 342.80 o 12 3 0 1753.10 1489.57 181.28 o 13 3 0 3233.92 2906.96 157.09 o 14 3 0 1631.83 1476.49 134.38 o 15 3 0 368.30 413.27 151.31 o 16 3 0 2215.77 2358.08 173.36 o 0 4 0 11361.29 12390.47 421.76 o 1 4 0 235.93 305.85 33.34 o 2 4 0 4981.32 5494.00 126.80 o 3 4 0 16.45 85.09 34.83 o 4 4 0 614.13 547.47 40.99 o 5 4 0 4.74 -18.18 30.31 o 6 4 0 1672.61 1467.71 94.06 o 7 4 0 600.85 435.78 90.32 o 8 4 0 366.98 325.44 72.26 o 9 4 0 649.98 624.31 113.43 o 10 4 0 1759.12 1567.35 177.49 o 11 4 0 628.18 674.81 100.14 o 12 4 0 399.91 313.84 95.39 o 13 4 0 205.84 106.03 148.10 o 14 4 0 0.82 3.87 93.61 o 15 4 0 6.12 62.12 106.81 o 16 4 0 43.56 -40.13 104.79 o 1 5 0 6506.20 7382.47 162.66 o 2 5 0 3416.91 3720.06 105.22 o 3 5 0 35120.75 37628.90 2421.83 o 4 5 0 468.33 504.29 43.78 o 5 5 0 72122.88 73616.43 1860.10 o 6 5 0 2198.86 2424.43 131.98 o 7 5 0 23572.75 22991.21 869.97 o 8 5 0 5664.04 5961.67 274.01 o 9 5 0 2239.10 2160.04 155.22 o 10 5 0 5052.68 4998.74 191.18 o 11 5 0 1857.21 1691.42 152.10 o 12 5 0 441.25 327.24 134.75 o 13 5 0 876.34 666.19 112.43 o 14 5 0 837.33 717.41 161.35 o 15 5 0 918.96 891.51 138.64 o 0 6 0 6915.65 7491.68 308.74 o 1 6 0 7265.71 8179.79 388.79 o 2 6 0 14940.44 16310.32 712.52 o 3 6 0 5268.62 4759.03 462.84 o 4 6 0 36114.72 38467.97 718.74 o 5 6 0 3699.71 3640.99 160.27 o 6 6 0 26645.93 27273.28 941.10 o 7 6 0 21168.15 22299.70 639.54 o 8 6 0 9356.98 8627.23 560.49 o 9 6 0 6964.86 7041.95 419.97 o 10 6 0 1151.82 905.29 133.19 o 11 6 0 464.64 525.75 102.00 o 12 6 0 1130.60 787.33 200.32 o 13 6 0 865.68 905.13 192.93 o 14 6 0 2023.34 1795.43 160.23 o 15 6 0 1275.33 1152.89 152.91 o 1 7 0 6252.77 7033.77 310.00 o 2 7 0 4509.20 4620.21 160.72 o 3 7 0 177.64 190.70 69.46 o 4 7 0 1360.32 1220.91 71.78 o 5 7 0 1212.32 1265.80 104.83 o 6 7 0 1713.15 1632.30 179.48 o 7 7 0 1180.00 1224.70 103.56 o 8 7 0 3126.32 2806.55 150.98 o 9 7 0 2199.17 2242.25 138.51 o 10 7 0 2.97 -81.80 81.80 o 11 7 0 18.02 -13.72 90.34 o 12 7 0 784.68 632.93 136.11 o 13 7 0 231.28 134.52 227.28 o 14 7 0 71.29 295.18 148.71 o 0 8 0 57121.77 65143.93 1357.54 o 1 8 0 25.81 35.09 72.72 o 2 8 0 15643.43 16604.37 998.82 o 3 8 0 5269.00 5525.61 262.84 o 4 8 0 2584.73 2244.20 99.22 o 5 8 0 5606.42 5719.83 384.74 o 6 8 0 10241.43 9919.25 510.91 o 7 8 0 310.84 274.42 80.33 o 8 8 0 14853.10 14948.70 361.65 o 9 8 0 232.55 183.50 94.77 o 10 8 0 3871.70 4081.51 192.85 o 11 8 0 2185.39 2202.07 188.93 o 12 8 0 563.07 788.89 156.58 o 13 8 0 3329.80 3321.92 430.17 o 1 9 0 10331.98 11202.62 472.56 o 2 9 0 4264.66 4195.96 369.11 o 3 9 0 2506.97 2801.56 225.95 o 4 9 0 685.67 1033.95 94.90 o 5 9 0 2085.68 2061.67 127.66 o 6 9 0 143.00 88.57 81.31 o 7 9 0 4265.32 4511.68 184.24 o 8 9 0 394.11 348.43 95.50 o 9 9 0 4448.81 4360.70 328.31 o 10 9 0 1647.84 1572.81 168.30 o 11 9 0 752.57 648.11 142.15 o 12 9 0 1244.24 1406.56 208.52 o 0 10 0 4051.01 4089.97 197.42 o 1 10 0 1053.70 1203.68 90.52 o 2 10 0 1629.85 1526.37 238.43 o 3 10 0 1392.50 1406.34 165.73 o 4 10 0 2297.61 2247.24 203.52 o 5 10 0 31.78 -8.54 83.40 o 6 10 0 397.38 292.98 122.02 o 7 10 0 6.57 -49.20 122.94 o 8 10 0 23.57 -20.75 113.20 o 9 10 0 21.57 -47.47 125.57 o 10 10 0 384.17 373.44 132.47 o 1 11 0 5587.75 6235.99 179.84 o 2 11 0 3723.68 3950.79 315.91 o 3 11 0 10056.18 11381.00 532.58 o 4 11 0 2641.53 2772.34 258.87 o 5 11 0 3720.58 3457.06 381.79 o 6 11 0 41.94 7.03 114.40 o 7 11 0 1375.20 1592.71 172.49 o 8 11 0 382.48 601.40 160.42 o 9 11 0 1563.74 1640.91 192.54 o 2 12 0 685.60 637.58 204.82 o 3 12 0 433.45 337.09 118.67 o 4 12 0 617.12 521.87 130.64 o 5 12 0 270.24 322.47 129.93 o 6 12 0 231.80 236.03 128.73 o -17 1 1 349.64 513.77 123.72 o -16 1 1 844.67 832.30 123.97 o -15 1 1 3271.34 3389.55 236.05 o -14 1 1 1841.57 1794.05 139.60 o -13 1 1 5361.09 4976.96 190.70 o -12 1 1 3157.65 3200.01 150.84 o -11 1 1 7320.05 6927.90 183.14 o -10 1 1 4377.73 4147.54 131.76 o -9 1 1 14720.76 14593.02 329.12 o -8 1 1 5003.64 4889.92 128.02 o -7 1 1 38163.66 38831.99 553.73 o -6 1 1 7184.08 8180.83 140.39 o -5 1 1 36551.41 37460.40 524.71 o -4 1 1 10018.09 11721.36 182.82 o -3 1 1 142868.09 152014.61 1868.91 o -2 1 1 1608.53 1681.74 41.96 o -1 1 1 95660.96 104676.35 1529.55 o 0 1 1 2192.97 2325.18 62.53 o 1 1 1 58906.37 62278.90 2365.16 o 2 1 1 8427.55 8986.92 460.55 o 3 1 1 47799.74 47672.81 1003.27 o 4 1 1 155.67 177.73 36.50 o 5 1 1 29610.25 31094.54 571.71 o 6 1 1 35163.03 34521.45 729.67 o 7 1 1 23259.23 23363.59 457.60 o 8 1 1 19589.51 19038.98 392.43 o 9 1 1 4576.58 4137.53 224.19 o 10 1 1 1657.11 1674.36 110.98 o 11 1 1 2560.35 2471.21 135.63 o 12 1 1 1287.49 1061.20 107.42 o 13 1 1 3689.98 3525.71 174.35 o 14 1 1 4844.21 4535.97 203.12 o 15 1 1 2383.96 2743.47 176.96 o 16 1 1 2597.80 2588.12 215.91 o 17 1 1 77.69 318.95 151.25 o -17 2 1 765.85 750.07 177.90 o -16 2 1 923.26 1060.71 135.79 o -15 2 1 841.92 826.48 124.77 o -14 2 1 4161.60 3845.78 177.49 o -13 2 1 360.04 380.00 95.46 o -12 2 1 3303.07 2975.55 150.16 o -11 2 1 1764.61 1573.81 109.62 o -10 2 1 1741.24 1591.43 105.22 o -9 2 1 16637.28 15367.73 388.91 o -8 2 1 2887.57 2611.39 89.92 o -7 2 1 31704.85 31636.18 510.19 o -6 2 1 67180.48 68547.09 1085.00 o -5 2 1 117.05 153.01 27.63 o -4 2 1 169787.98 171757.56 5576.60 o -3 2 1 73271.20 75853.38 1750.17 o -2 2 1 35052.49 38615.27 679.80 o -1 2 1 18430.05 21778.79 406.33 o 0 2 1 23843.77 26792.69 528.30 o 1 2 1 17071.63 19043.33 1091.35 o 2 2 1 12751.21 14401.46 534.23 o 3 2 1 5656.42 5679.45 347.22 o 4 2 1 56621.46 56906.82 2070.97 o 5 2 1 16298.22 16657.67 567.08 o 6 2 1 26615.33 25416.73 492.03 o 7 2 1 28438.30 27753.60 991.10 o 8 2 1 4758.40 4367.32 286.41 o 9 2 1 6754.77 6535.03 191.21 o 10 2 1 3979.18 3495.17 146.62 o 11 2 1 1130.40 1195.05 110.75 o 12 2 1 3163.28 2843.38 149.11 o 13 2 1 1028.34 742.41 110.90 o 14 2 1 1041.30 1085.33 124.80 o 15 2 1 2540.37 2563.08 170.53 o 16 2 1 151.85 164.00 107.93 o -16 3 1 111.57 170.83 104.59 o -15 3 1 216.91 162.80 147.21 o -14 3 1 728.69 733.12 112.94 o -13 3 1 74.94 95.73 79.86 o -12 3 1 1725.98 1743.14 124.18 o -11 3 1 7979.91 7713.60 231.44 o -10 3 1 12.61 -30.84 63.90 o -9 3 1 10697.38 10202.19 336.74 o -8 3 1 11455.09 10878.06 401.78 o -7 3 1 366.32 320.33 34.08 o -6 3 1 280.62 212.94 48.90 o -5 3 1 3648.55 2986.18 191.47 o -4 3 1 14990.88 15723.38 388.38 o -3 3 1 319.80 466.75 53.07 o -2 3 1 48258.66 54297.02 1283.99 o -1 3 1 43128.81 50320.48 1063.30 o 0 3 1 403.34 392.44 63.26 o 1 3 1 29830.89 32549.34 2261.40 o 2 3 1 34652.08 35998.94 1647.47 o 3 3 1 3970.70 4333.23 288.64 o 4 3 1 4358.30 4041.47 151.55 o 5 3 1 312.77 308.29 45.75 o 6 3 1 4884.21 4864.56 142.84 o 7 3 1 94.22 113.92 57.71 o 8 3 1 3599.17 3381.78 151.27 o 9 3 1 2926.23 2796.78 130.50 o 10 3 1 1115.00 978.26 121.97 o 11 3 1 2246.63 2184.54 132.79 o 12 3 1 2407.92 2119.67 169.80 o 13 3 1 7.91 -34.68 82.35 o 14 3 1 438.19 466.62 113.77 o 15 3 1 2.08 16.82 93.03 o 16 3 1 36.42 174.07 117.92 o -16 4 1 363.44 416.17 131.03 o -15 4 1 1240.83 1311.12 144.68 o -14 4 1 309.34 292.30 114.46 o -13 4 1 2725.86 2721.01 154.42 o -12 4 1 8493.94 8254.97 252.48 o -11 4 1 4541.27 4183.55 171.92 o -10 4 1 34894.59 32376.60 1015.82 o -9 4 1 10161.53 8678.89 264.79 o -8 4 1 18148.84 18155.65 782.41 o -7 4 1 177.27 109.35 40.75 o -6 4 1 6466.57 6657.23 255.72 o -5 4 1 2598.92 2711.10 84.83 o -4 4 1 68893.38 73754.79 1167.15 o -3 4 1 39760.07 43762.42 1151.95 o -2 4 1 114984.57 127562.80 2550.24 o -1 4 1 8164.70 10004.94 249.20 o 0 4 1 79034.74 91621.90 4637.61 o 1 4 1 28262.93 33523.52 1566.80 o 2 4 1 45230.02 48332.85 3907.93 o 3 4 1 40416.89 45031.26 1021.04 o 4 4 1 10125.75 10370.36 490.80 o 5 4 1 266.74 349.60 36.58 o 6 4 1 8025.36 7572.72 232.01 o 7 4 1 281.45 389.58 98.12 o 8 4 1 24038.93 22617.84 1011.00 o 9 4 1 10396.20 9692.38 329.92 o 10 4 1 16638.63 15562.17 397.43 o 11 4 1 16048.97 15645.42 430.54 o 12 4 1 4081.26 4414.10 187.17 o 13 4 1 5284.11 5361.27 207.53 o 14 4 1 43.25 -9.01 93.81 o 15 4 1 2017.96 1843.00 172.64 o 16 4 1 25.45 -21.99 119.77 o -16 5 1 234.01 228.45 129.03 o -15 5 1 73.69 -8.38 131.99 o -14 5 1 436.78 354.64 108.61 o -13 5 1 476.13 276.53 133.71 o -12 5 1 2090.07 1877.75 135.57 o -11 5 1 5311.49 4987.94 284.09 o -10 5 1 4967.96 4988.97 342.86 o -9 5 1 6876.07 6088.96 200.09 o -8 5 1 237.03 309.87 75.22 o -7 5 1 1476.70 1397.04 93.75 o -6 5 1 202.72 186.50 46.14 o -5 5 1 1064.90 1025.75 60.00 o -4 5 1 557.49 485.68 43.13 o -3 5 1 13710.20 14747.44 296.45 o -2 5 1 2944.96 3170.62 123.31 o -1 5 1 49664.91 54369.76 1166.52 o 0 5 1 716.33 889.00 84.21 o 1 5 1 23266.37 26570.76 1428.47 o 2 5 1 10960.55 11939.18 897.83 o 3 5 1 710.67 691.75 56.74 o 4 5 1 7022.20 7999.49 221.96 o 5 5 1 3262.68 2998.18 132.35 o 6 5 1 42.63 85.69 39.36 o 7 5 1 8426.45 8069.19 424.22 o 8 5 1 461.24 442.23 80.42 o 9 5 1 7265.55 7496.07 517.26 o 10 5 1 7840.84 7571.16 378.43 o 11 5 1 2953.45 2908.62 271.58 o 12 5 1 2797.75 2645.64 155.10 o 13 5 1 37.11 111.07 93.59 o 14 5 1 299.11 376.49 128.69 o 15 5 1 34.83 -23.04 114.92 o -15 6 1 394.84 447.89 154.98 o -14 6 1 806.95 996.51 156.94 o -13 6 1 352.38 224.92 106.19 o -12 6 1 519.36 278.28 100.14 o -11 6 1 54.18 19.81 79.77 o -10 6 1 1414.35 1430.74 265.56 o -9 6 1 222.45 222.78 83.54 o -8 6 1 5961.50 5920.03 193.87 o -7 6 1 2733.25 3121.77 176.64 o -6 6 1 16852.56 16428.03 500.28 o -5 6 1 3497.42 3402.13 107.67 o -4 6 1 18530.93 19095.88 523.23 o -3 6 1 39.81 27.67 34.83 o -2 6 1 4389.20 4518.61 127.21 o -1 6 1 3737.00 3889.63 145.21 o 0 6 1 4527.08 4813.33 129.78 o 1 6 1 7.03 150.41 62.29 o 2 6 1 7080.86 7557.32 520.04 o 3 6 1 16.92 64.10 44.68 o 4 6 1 8699.87 9340.71 343.04 o 5 6 1 860.73 956.42 64.01 o 6 6 1 5227.92 5230.51 167.91 o 7 6 1 1311.46 1392.39 100.94 o 8 6 1 2183.58 2022.89 118.88 o 9 6 1 268.89 250.95 82.33 o 10 6 1 406.15 197.60 131.26 o 11 6 1 786.48 756.77 108.17 o 12 6 1 425.91 249.05 106.37 o 13 6 1 2193.12 2126.70 161.79 o 14 6 1 372.74 319.78 146.39 o 15 6 1 1334.48 1327.52 161.84 o -14 7 1 2896.22 2935.32 216.98 o -13 7 1 2267.87 2601.60 198.45 o -12 7 1 2162.28 2247.12 179.83 o -11 7 1 3992.33 3789.88 179.96 o -10 7 1 209.54 221.31 85.24 o -9 7 1 6795.33 6560.68 333.04 o -8 7 1 243.09 341.04 82.46 o -7 7 1 14047.76 14941.83 486.22 o -6 7 1 6361.08 6424.59 340.53 o -5 7 1 15561.44 15187.75 371.18 o -4 7 1 3931.35 3813.70 131.68 o -3 7 1 12527.72 13297.67 561.19 o -2 7 1 162.62 109.12 54.85 o -1 7 1 31257.10 34473.56 944.85 o 0 7 1 4327.17 4759.18 141.86 o 1 7 1 50312.68 55812.51 2755.31 o 2 7 1 347.22 477.82 77.57 o 3 7 1 18759.45 18155.47 728.05 o 4 7 1 5147.22 5499.80 349.83 o 5 7 1 12518.58 12239.67 322.40 o 6 7 1 10984.91 11508.30 345.13 o 7 7 1 14588.97 15294.24 540.83 o 8 7 1 1220.91 1366.77 115.56 o 9 7 1 6430.09 6078.56 260.46 o 10 7 1 1277.31 1244.73 276.88 o 11 7 1 1741.53 1656.33 257.50 o 12 7 1 4099.40 3803.09 374.63 o 13 7 1 603.26 526.33 129.26 o 14 7 1 3812.83 3945.75 220.51 o -13 8 1 1055.51 1050.04 173.77 o -12 8 1 871.52 1162.31 191.59 o -11 8 1 401.28 321.36 136.92 o -10 8 1 1951.08 1812.62 170.53 o -9 8 1 117.24 135.48 115.91 o -8 8 1 963.68 1018.23 111.94 o -7 8 1 795.99 817.07 96.52 o -6 8 1 1202.60 1089.33 108.91 o -5 8 1 690.36 615.81 90.63 o -4 8 1 220.34 241.90 77.09 o -3 8 1 2382.30 2367.26 112.78 o -2 8 1 5908.88 6634.48 217.63 o -1 8 1 252.97 339.82 68.62 o 0 8 1 9881.71 11305.83 284.24 o 1 8 1 357.16 416.48 70.73 o 2 8 1 3165.08 3227.27 192.55 o 3 8 1 4348.58 4286.74 180.59 o 4 8 1 33.76 17.27 60.41 o 5 8 1 1227.93 1165.32 99.51 o 6 8 1 243.19 174.57 76.76 o 7 8 1 162.19 41.88 78.26 o 8 8 1 1379.10 1318.21 119.96 o 9 8 1 99.19 70.48 87.84 o 10 8 1 1179.68 1308.77 128.01 o 11 8 1 328.86 218.95 109.38 o 12 8 1 225.91 138.14 115.96 o 13 8 1 609.64 688.40 163.27 o -12 9 1 19.60 65.59 127.35 o -11 9 1 264.87 235.05 164.57 o -10 9 1 359.14 401.61 141.52 o -9 9 1 1141.17 1200.47 156.22 o -8 9 1 1862.59 2090.88 268.91 o -7 9 1 6374.83 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