#------------------------------------------------------------------------------ #$Date: 2016-04-06 15:35:39 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181862 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/52/92/1529221.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_1529221 _cell_angle_alpha 90.000 _cell_angle_beta 94.883 _cell_angle_gamma 90.000 _cell_length_a 12.9753 _cell_length_b 7.2255 _cell_length_c 16.4338 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.7164 _cod_data_source_file SrHTBA2H2O4.fcf _cod_data_source_block b #BEGIN Tags that were not found in dictionaries: _shelx_title ' c in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 315.76 _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+1/2, -z+1/2' '-x, -y, -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 0 186.84 239.19 13.73 o 4 0 0 5933.71 5886.96 152.38 o 6 0 0 8962.57 9687.93 127.75 o 8 0 0 1640.64 1795.64 51.66 o 10 0 0 1121.80 1167.55 77.47 o 12 0 0 263.66 227.18 43.67 o 14 0 0 3309.20 3320.51 165.98 o 16 0 0 2107.82 2234.14 157.02 o 1 1 0 143.01 205.76 11.87 o 2 1 0 5150.26 5148.26 54.77 o 3 1 0 836.97 866.36 14.74 o 4 1 0 10411.68 10604.74 87.46 o 5 1 0 68.95 89.40 8.54 o 6 1 0 10518.47 10505.63 94.95 o 7 1 0 93.59 67.89 11.91 o 8 1 0 64.33 95.67 23.60 o 9 1 0 466.25 476.26 24.49 o 10 1 0 1385.52 1324.62 37.94 o 11 1 0 12.08 4.47 19.14 o 12 1 0 2728.10 2569.82 68.87 o 13 1 0 8.07 1.85 25.73 o 14 1 0 1293.73 1259.69 72.19 o 15 1 0 69.57 97.48 51.15 o 16 1 0 166.51 288.63 79.79 o 17 1 0 13.63 -38.65 52.06 o 0 2 0 99704.95 84347.25 822.38 o 1 2 0 20821.78 20812.70 154.04 o 2 2 0 19768.63 20096.81 156.66 o 3 2 0 1004.44 1047.95 17.88 o 4 2 0 1587.26 1620.43 24.49 o 5 2 0 2857.19 3030.49 38.23 o 6 2 0 1993.09 1767.12 30.60 o 7 2 0 3963.10 3883.87 52.77 o 8 2 0 7443.22 7762.68 82.99 o 9 2 0 625.27 675.72 27.72 o 10 2 0 2456.25 2620.51 50.09 o 11 2 0 413.43 424.07 35.57 o 12 2 0 497.97 497.66 46.90 o 13 2 0 743.60 766.58 73.96 o 14 2 0 1399.55 1393.87 92.29 o 15 2 0 644.45 628.04 80.22 o 16 2 0 1529.60 1599.98 106.80 o 17 2 0 289.44 179.48 95.15 o 1 3 0 11.18 17.09 7.17 o 2 3 0 4314.37 4261.08 53.68 o 3 3 0 849.78 801.10 18.95 o 4 3 0 9920.88 9700.88 133.00 o 5 3 0 844.92 859.81 25.51 o 6 3 0 2269.13 2300.67 39.95 o 7 3 0 159.19 159.29 14.10 o 8 3 0 220.92 228.09 20.64 o 9 3 0 4.47 -15.53 15.53 o 10 3 0 1174.03 1162.22 46.46 o 11 3 0 210.29 186.84 60.73 o 12 3 0 3609.67 3562.68 204.81 o 13 3 0 141.23 124.22 51.38 o 14 3 0 1068.72 1142.22 93.72 o 15 3 0 60.86 3.60 53.38 o 16 3 0 309.21 237.29 69.74 o 0 4 0 18129.82 18235.17 212.16 o 1 4 0 4490.23 4590.43 70.73 o 2 4 0 1396.67 1509.48 30.09 o 3 4 0 8543.94 8504.50 83.40 o 4 4 0 222.02 236.89 21.94 o 5 4 0 94.76 106.00 15.71 o 6 4 0 4965.54 4865.73 69.36 o 7 4 0 62.77 79.08 16.87 o 8 4 0 9200.67 9010.95 109.02 o 9 4 0 1912.12 1950.18 56.65 o 10 4 0 5657.73 5538.78 121.66 o 11 4 0 987.98 1209.34 68.64 o 12 4 0 1440.25 1596.98 74.51 o 13 4 0 28.25 -47.49 47.49 o 14 4 0 11.96 33.66 120.75 o 15 4 0 129.14 159.68 67.16 o 1 5 0 202.61 201.94 17.03 o 2 5 0 373.20 384.96 23.65 o 3 5 0 123.75 100.53 16.96 o 4 5 0 4609.61 4343.66 66.70 o 5 5 0 343.53 371.92 24.83 o 6 5 0 1102.74 1131.95 44.67 o 7 5 0 170.87 179.40 26.35 o 8 5 0 1.75 26.55 25.52 o 9 5 0 304.19 324.52 34.33 o 10 5 0 627.26 595.05 57.27 o 11 5 0 252.81 229.73 45.65 o 12 5 0 1110.86 1216.89 75.83 o 13 5 0 269.09 288.75 67.18 o 14 5 0 507.13 575.61 80.43 o 0 6 0 7547.99 7461.98 154.17 o 1 6 0 213.27 229.04 22.77 o 2 6 0 622.39 670.37 36.20 o 3 6 0 3431.49 3369.10 62.70 o 4 6 0 1480.48 1438.21 50.03 o 5 6 0 257.39 250.60 43.73 o 6 6 0 113.94 136.62 27.15 o 7 6 0 1547.67 1486.84 55.48 o 8 6 0 636.21 622.67 45.24 o 9 6 0 1677.95 1632.30 75.43 o 10 6 0 74.76 97.14 41.12 o 11 6 0 465.39 422.78 55.11 o 12 6 0 35.41 75.04 46.71 o 13 6 0 114.98 17.07 63.97 o 1 7 0 274.07 290.27 54.68 o 2 7 0 625.13 664.14 49.94 o 3 7 0 481.06 475.86 45.61 o 4 7 0 1537.14 1555.33 57.45 o 5 7 0 579.38 620.89 64.42 o 6 7 0 807.91 888.03 51.68 o 7 7 0 308.23 326.46 39.46 o 8 7 0 88.51 110.48 58.38 o 9 7 0 9.01 29.16 40.42 o 10 7 0 70.55 83.68 43.72 o 11 7 0 94.40 157.48 54.60 o 12 7 0 252.12 277.86 71.43 o 0 8 0 1712.60 1470.37 116.91 o 1 8 0 2093.01 2200.74 96.13 o 2 8 0 481.81 498.75 53.82 o 3 8 0 256.01 264.04 43.07 o 4 8 0 966.14 804.67 60.84 o 5 8 0 494.25 407.06 50.84 o 6 8 0 130.42 119.98 42.82 o 7 8 0 21.30 14.70 34.72 o 8 8 0 278.37 319.39 94.79 o 9 8 0 113.71 89.66 47.96 o 10 8 0 9.07 -20.78 47.24 o 1 9 0 14.83 30.64 38.42 o 2 9 0 102.84 65.94 49.11 o 3 9 0 195.19 207.37 54.94 o 4 9 0 214.65 243.48 59.25 o 5 9 0 266.10 275.25 60.75 o 6 9 0 51.88 -4.29 58.32 o 7 9 0 31.38 -15.33 53.28 o -17 0 1 756.70 908.84 127.15 o -15 0 1 535.01 499.34 73.39 o -13 0 1 2351.84 2224.76 119.05 o -11 0 1 954.81 888.00 61.85 o -9 0 1 7.02 -1.67 22.94 o -7 0 1 15448.59 15197.89 190.51 o -5 0 1 33001.34 31910.26 334.06 o -3 0 1 15311.20 15254.71 261.34 o -1 0 1 682.37 755.68 16.59 o 1 0 1 255.63 320.02 20.48 o 3 0 1 2884.94 2320.62 40.17 o 5 0 1 21827.40 22145.20 272.97 o 7 0 1 3583.29 4067.04 76.05 o 9 0 1 3909.27 3616.17 128.23 o 11 0 1 16227.22 15709.84 302.73 o 13 0 1 5214.41 5134.00 142.50 o 15 0 1 4332.09 4517.06 145.66 o -18 1 1 38.18 -86.19 86.19 o -17 1 1 2397.69 2447.63 125.80 o -16 1 1 25.37 85.72 73.82 o -15 1 1 595.77 684.33 64.95 o -14 1 1 17.47 82.64 32.09 o -13 1 1 0.01 -17.75 25.62 o -12 1 1 37.01 19.10 24.41 o -11 1 1 2403.40 2315.43 62.15 o -10 1 1 178.88 184.27 22.85 o -9 1 1 3205.02 3333.56 76.14 o -8 1 1 4.85 5.16 11.10 o -7 1 1 10856.31 10584.68 97.77 o -6 1 1 1.52 -6.30 7.57 o -5 1 1 223.35 259.64 12.11 o -4 1 1 1350.07 1420.05 23.00 o -3 1 1 2978.59 3053.55 31.29 o -2 1 1 303.64 294.00 7.03 o -1 1 1 16334.28 15633.37 170.41 o 0 1 1 45.56 51.18 4.56 o 1 1 1 6964.03 6932.91 69.74 o 2 1 1 23.04 18.76 4.28 o 3 1 1 135.36 146.46 7.61 o 4 1 1 399.59 419.57 15.52 o 5 1 1 578.17 590.67 20.78 o 6 1 1 34.01 53.63 11.26 o 7 1 1 8646.11 8749.46 87.81 o 8 1 1 42.91 60.49 13.18 o 9 1 1 5797.51 5742.11 73.23 o 10 1 1 321.15 337.27 23.97 o 11 1 1 455.63 478.33 29.14 o 12 1 1 0.19 -22.76 22.76 o 13 1 1 164.07 134.39 37.04 o 14 1 1 23.63 -17.48 41.78 o 15 1 1 1615.65 1683.80 154.46 o 16 1 1 0.53 -47.83 47.83 o 17 1 1 1401.74 1378.40 107.40 o -17 2 1 234.03 291.38 95.58 o -16 2 1 371.89 247.46 65.24 o -15 2 1 598.70 676.56 78.14 o -14 2 1 16.65 -26.69 56.75 o -13 2 1 2423.28 2404.72 103.16 o -12 2 1 77.38 42.72 32.21 o -11 2 1 2293.85 2321.13 62.29 o -10 2 1 232.16 254.22 35.32 o -9 2 1 1783.50 1827.06 43.38 o -8 2 1 305.20 302.85 18.71 o -7 2 1 1466.80 1463.20 29.73 o -6 2 1 2002.39 2066.46 32.65 o -5 2 1 12116.47 12098.73 103.93 o -4 2 1 7832.03 8024.47 82.22 o -3 2 1 8418.11 8266.30 70.86 o -2 2 1 292.57 298.83 10.56 o -1 2 1 3724.03 3760.00 37.54 o 0 2 1 9895.93 9837.89 86.81 o 1 2 1 1850.96 1777.21 26.41 o 2 2 1 17574.79 17362.17 145.56 o 3 2 1 590.81 468.77 26.31 o 4 2 1 80.86 92.54 8.00 o 5 2 1 29005.22 28947.96 218.30 o 6 2 1 3841.13 3958.34 48.65 o 7 2 1 408.57 541.32 23.79 o 8 2 1 4377.46 4398.99 58.57 o 9 2 1 57.55 56.65 15.64 o 10 2 1 3356.45 3248.50 56.00 o 11 2 1 3389.85 3307.30 76.18 o 12 2 1 1909.53 2053.60 79.00 o 13 2 1 167.72 167.85 49.47 o 14 2 1 854.69 844.13 80.64 o 15 2 1 255.39 267.52 64.56 o 16 2 1 1343.62 1355.21 104.32 o 17 2 1 56.82 18.36 45.84 o -16 3 1 138.41 75.25 61.51 o -15 3 1 222.66 184.65 69.55 o -14 3 1 32.23 -51.73 51.73 o -13 3 1 56.04 37.40 47.02 o -12 3 1 31.43 39.37 81.07 o -11 3 1 2155.83 2047.18 77.35 o -10 3 1 212.25 262.36 29.52 o -9 3 1 2820.87 2701.50 64.88 o -8 3 1 281.63 315.00 22.41 o -7 3 1 1376.56 1410.73 30.92 o -6 3 1 651.73 656.11 21.67 o -5 3 1 28.11 26.58 9.41 o -4 3 1 1.85 15.83 7.88 o -3 3 1 3239.24 3171.55 39.30 o -2 3 1 3883.23 3781.21 50.26 o -1 3 1 22230.26 21315.84 164.55 o 0 3 1 36.70 42.56 7.72 o 1 3 1 10335.39 10191.54 101.91 o 2 3 1 398.01 397.84 14.53 o 3 3 1 706.71 712.66 21.70 o 4 3 1 21.50 35.00 9.77 o 5 3 1 1276.27 1258.20 24.36 o 6 3 1 836.63 863.80 23.85 o 7 3 1 2693.48 2777.19 49.72 o 8 3 1 272.97 286.22 22.68 o 9 3 1 3795.62 3810.93 65.51 o 10 3 1 256.66 301.97 32.04 o 11 3 1 1019.38 1042.00 102.39 o 12 3 1 9.39 6.84 33.71 o 13 3 1 232.43 235.78 55.03 o 14 3 1 51.39 16.21 50.69 o 15 3 1 873.73 906.70 155.31 o 16 3 1 136.41 99.66 96.86 o -15 4 1 210.26 239.71 73.01 o -14 4 1 32.06 89.02 57.09 o -13 4 1 1069.80 1128.41 133.55 o -12 4 1 65.05 156.78 50.36 o -11 4 1 764.42 786.67 57.97 o -10 4 1 111.42 115.39 33.07 o -9 4 1 4.81 -2.88 23.19 o -8 4 1 244.48 259.55 23.19 o -7 4 1 992.52 1003.48 34.09 o -6 4 1 704.04 689.76 27.87 o -5 4 1 2594.76 2546.62 40.47 o -4 4 1 527.71 558.41 21.47 o -3 4 1 4711.09 4775.43 56.60 o -2 4 1 1779.69 1816.38 32.64 o -1 4 1 6399.67 6573.44 71.43 o 0 4 1 1.90 -8.96 8.96 o 1 4 1 7726.28 7564.48 75.92 o 2 4 1 1614.09 1487.66 28.74 o 3 4 1 8142.53 8035.18 85.46 o 4 4 1 7050.73 7346.64 85.98 o 5 4 1 26784.61 25977.24 230.11 o 6 4 1 1216.68 1175.35 34.38 o 7 4 1 1807.70 1611.00 49.98 o 8 4 1 634.51 688.96 46.44 o 9 4 1 1556.51 1470.93 53.24 o 10 4 1 15.90 25.01 23.68 o 11 4 1 949.21 862.01 61.89 o 12 4 1 12.85 36.33 37.76 o 13 4 1 49.51 34.46 51.88 o 14 4 1 64.08 -21.34 52.70 o 15 4 1 9.54 28.10 63.04 o -14 5 1 0.69 66.01 59.44 o -13 5 1 14.53 -51.38 51.38 o -12 5 1 26.69 42.07 52.94 o -11 5 1 956.36 1003.75 66.57 o -10 5 1 34.69 124.57 36.80 o -9 5 1 1793.59 1804.19 72.41 o -8 5 1 328.81 304.22 31.20 o -7 5 1 1818.31 1807.50 53.28 o -6 5 1 138.12 167.51 21.11 o -5 5 1 280.94 260.01 22.53 o -4 5 1 116.14 125.73 18.42 o -3 5 1 403.75 388.19 25.25 o -2 5 1 1435.13 1394.62 33.10 o -1 5 1 3326.49 3229.80 49.16 o 0 5 1 745.09 769.81 26.18 o 1 5 1 1496.91 1418.46 36.57 o 2 5 1 315.09 335.28 24.99 o 3 5 1 392.99 402.12 24.63 o 4 5 1 150.27 142.04 32.39 o 5 5 1 565.47 529.87 34.59 o 6 5 1 60.96 46.86 22.12 o 7 5 1 2052.25 2076.76 60.11 o 8 5 1 468.31 489.59 37.63 o 9 5 1 1357.17 1440.47 69.59 o 10 5 1 120.82 90.54 38.24 o 11 5 1 175.23 136.02 43.93 o 12 5 1 0.90 -63.93 63.93 o 13 5 1 112.64 162.08 64.11 o 14 5 1 23.50 -46.98 58.17 o -13 6 1 1430.40 1653.64 122.74 o -12 6 1 295.32 309.63 72.49 o -11 6 1 536.44 525.94 59.35 o -10 6 1 297.84 365.34 50.32 o -9 6 1 29.10 4.21 58.12 o -8 6 1 113.97 131.66 29.82 o -7 6 1 310.72 308.14 34.74 o -6 6 1 194.89 205.56 30.19 o -5 6 1 1010.99 1071.28 62.20 o -4 6 1 691.14 743.03 34.82 o -3 6 1 6069.33 6051.78 86.63 o -2 6 1 594.31 597.29 39.01 o -1 6 1 279.68 319.79 28.21 o 0 6 1 140.27 136.36 20.60 o 1 6 1 310.00 300.51 22.61 o 2 6 1 590.09 620.68 32.60 o 3 6 1 226.05 212.81 27.55 o 4 6 1 2342.17 2255.87 62.00 o 5 6 1 565.35 553.09 38.84 o 6 6 1 1356.24 1332.10 54.43 o 7 6 1 369.60 368.89 37.02 o 8 6 1 162.15 142.20 31.43 o 9 6 1 317.49 339.15 40.33 o 10 6 1 4.38 25.96 36.88 o 11 6 1 2744.18 2769.97 101.31 o 12 6 1 37.81 28.56 43.24 o 13 6 1 1091.79 1147.04 107.40 o -12 7 1 119.09 78.94 68.19 o -11 7 1 412.83 408.74 126.51 o -10 7 1 346.61 269.28 49.45 o -9 7 1 790.80 710.05 63.60 o -8 7 1 342.41 299.47 48.70 o -7 7 1 536.92 580.05 46.11 o -6 7 1 69.68 13.92 26.71 o -5 7 1 10.44 48.42 27.61 o -4 7 1 2.51 11.75 32.94 o -3 7 1 24.94 27.18 29.36 o -2 7 1 561.33 573.44 39.33 o -1 7 1 1357.52 1348.36 51.69 o 0 7 1 839.25 748.02 50.24 o 1 7 1 1079.06 1080.45 76.85 o 2 7 1 47.16 105.11 30.89 o 3 7 1 4.29 12.90 24.94 o 4 7 1 21.13 19.82 33.75 o 5 7 1 225.42 280.93 35.69 o 6 7 1 267.43 213.66 35.28 o 7 7 1 970.01 1079.84 56.57 o 8 7 1 555.76 569.15 48.10 o 9 7 1 799.05 843.15 68.20 o 10 7 1 297.97 306.88 54.12 o 11 7 1 122.48 124.40 49.16 o 12 7 1 11.56 21.07 56.58 o -10 8 1 4.07 26.43 46.39 o -9 8 1 7.34 0.43 44.83 o -8 8 1 49.86 4.94 43.29 o -7 8 1 325.94 349.58 101.71 o -6 8 1 194.47 158.22 43.47 o -5 8 1 520.99 591.55 56.66 o -4 8 1 1526.15 1506.39 72.37 o -3 8 1 1624.27 1483.35 82.50 o -2 8 1 167.68 79.40 43.60 o -1 8 1 46.30 111.80 42.99 o 0 8 1 0.20 -8.97 66.56 o 1 8 1 368.53 357.10 45.36 o 2 8 1 8.80 45.44 34.24 o 3 8 1 22.07 -6.87 33.49 o 4 8 1 54.68 104.36 38.99 o 5 8 1 573.75 598.85 62.41 o 6 8 1 21.82 18.89 34.52 o 7 8 1 10.20 -31.11 31.11 o 8 8 1 93.82 61.59 46.64 o 9 8 1 137.02 72.95 49.23 o 10 8 1 484.97 585.87 84.92 o -8 9 1 203.05 174.09 102.41 o -7 9 1 126.02 93.02 95.58 o -6 9 1 73.28 109.23 54.91 o -5 9 1 15.03 28.89 49.55 o -4 9 1 33.36 41.72 49.82 o -3 9 1 11.54 -34.23 46.36 o -2 9 1 183.80 71.14 50.32 o -1 9 1 338.45 329.82 60.20 o 0 9 1 135.65 77.41 50.64 o 1 9 1 368.93 472.32 65.77 o 2 9 1 34.21 -41.91 41.91 o 3 9 1 15.57 -14.77 58.88 o 4 9 1 0.62 37.18 40.29 o 5 9 1 13.47 -41.57 41.57 o 6 9 1 181.52 87.15 83.65 o 7 9 1 144.93 197.48 66.43 o -18 0 2 897.10 674.17 119.47 o -16 0 2 2900.31 3001.17 127.01 o -14 0 2 2264.62 2219.42 171.10 o -12 0 2 893.00 887.31 68.12 o -10 0 2 97.42 23.00 24.60 o -8 0 2 3212.61 3199.06 66.94 o -6 0 2 3641.86 3917.82 66.41 o -4 0 2 6395.58 6066.14 132.07 o -2 0 2 34558.54 31503.27 383.26 o 0 0 2 6419.33 6328.37 79.31 o 2 0 2 6579.64 6559.39 123.02 o 4 0 2 10955.49 10753.21 131.69 o 6 0 2 27867.01 27492.12 304.71 o 8 0 2 8982.45 8561.35 129.03 o 10 0 2 9381.31 9122.56 196.52 o 12 0 2 2437.97 2284.50 75.15 o 14 0 2 440.76 396.52 59.66 o -17 1 2 156.07 178.66 67.07 o -16 1 2 21.19 93.42 45.28 o -15 1 2 245.64 217.40 45.63 o -14 1 2 1053.19 1229.59 62.31 o -13 1 2 35.21 29.94 29.07 o -12 1 2 3843.18 3874.22 83.88 o -11 1 2 0.37 1.26 21.31 o -10 1 2 552.22 588.02 36.28 o -9 1 2 559.76 578.01 28.64 o -8 1 2 108.73 166.34 14.82 o -7 1 2 202.00 208.45 15.20 o -6 1 2 19674.23 19480.00 153.63 o -5 1 2 292.81 341.41 12.87 o -4 1 2 8320.92 8169.84 75.26 o -3 1 2 1695.54 1722.68 25.89 o -2 1 2 7962.68 8033.87 63.77 o -1 1 2 117.56 180.72 7.89 o 0 1 2 3620.82 3661.12 35.81 o 1 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