#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/77/2017799.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_2017799_Fobs loop_ _publ_author_name 'Nazarenko, Olga M.' 'Rusanova, Julia A.' 'Krautscheid, Harald' 'Domasevitch, Konstantin V.' _publ_section_title ; catena-Poly[thorium(IV)-tetrakis(\m~2~-3-carboxyadamantane-1-carboxylato)]: a quadruple helical strand driven by a synergy of coordination and hydrogen bonding ; _journal_coeditor_code EG3060 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m276 _journal_page_last m279 _journal_volume 66 _journal_year 2010 _space_group_IT_number 79 _symmetry_space_group_name_Hall 'I 4' _symmetry_space_group_name_H-M 'I 4' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.8182 _cell_length_b 16.8182 _cell_length_c 7.5240 _exptl_crystal_F_000 1132.00 _reflns_d_resolution_high 0.7568 _[local]_cod_data_source_file eg3060Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' IP921 in I4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 317.67 _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, z' '-y, x, z' 'y, -x, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+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 -3 4 -9 3642.13 3430.33 796.62 o -1 4 -9 2332.11 2873.61 1287.79 o 1 4 -9 4382.77 4445.33 1105.54 o 3 4 -9 2194.99 2526.24 924.31 o -4 5 -9 2836.31 2596.83 393.23 o -2 5 -9 3081.84 3271.32 991.77 o 0 5 -9 2607.11 2673.24 796.43 o 2 5 -9 3750.74 3790.87 787.37 o 4 5 -9 3015.98 3114.39 485.97 o -5 6 -9 1466.28 1642.76 546.52 o -3 6 -9 1598.43 1443.85 814.56 o -1 6 -9 1376.33 1637.17 798.45 o 1 6 -9 5252.37 5161.22 808.52 o 3 6 -9 1773.89 1929.62 514.42 o 5 6 -9 1814.35 1589.74 445.66 o -6 7 -9 2744.67 2625.17 616.02 o -4 7 -9 2425.58 1287.17 1468.02 o -2 7 -9 1570.58 1601.93 802.48 o 0 7 -9 1844.52 1650.26 791.40 o 2 7 -9 3232.90 3509.64 612.74 o 4 7 -9 1519.07 1587.61 448.38 o 6 7 -9 2004.11 1948.14 495.56 o -3 8 -9 4173.11 3796.91 649.43 o -1 8 -9 1013.16 1126.69 778.31 o 1 8 -9 1253.39 1593.88 769.25 o 3 8 -9 969.18 1014.26 539.90 o 5 8 -9 591.28 700.78 821.61 o -2 9 -9 1802.96 1679.46 625.27 o 0 9 -9 1033.88 930.35 617.21 o 2 9 -9 3361.03 3080.45 551.79 o -1 3 -8 2076.37 2447.70 695.75 o 1 3 -8 4918.98 5581.08 810.53 o 3 3 -8 4286.28 4455.58 454.71 o -2 4 -8 2714.66 2743.72 588.01 o 0 4 -8 7730.79 8563.43 643.39 o 2 4 -8 2615.31 2597.57 385.97 o 4 4 -8 4787.19 4846.46 417.59 o -3 5 -8 2598.98 3005.01 396.12 o -1 5 -8 8962.40 8767.83 633.32 o 1 5 -8 3613.15 3702.26 572.91 o 3 5 -8 4001.89 4447.48 337.37 o 5 5 -8 2522.84 2627.12 425.98 o -4 6 -8 4268.75 4497.46 458.18 o -2 6 -8 2197.98 2129.53 569.89 o 0 6 -8 5239.92 5094.77 437.99 o 2 6 -8 2717.77 2839.36 347.27 o 4 6 -8 3428.90 3913.48 333.96 o 6 6 -8 3640.43 3408.32 454.38 o -5 7 -8 1752.21 1709.10 357.98 o -3 7 -8 3060.59 3087.98 368.01 o -1 7 -8 4814.60 5038.38 658.49 o 1 7 -8 1253.13 1443.93 386.72 o 3 7 -8 3274.73 3522.04 330.92 o 5 7 -8 3408.91 3292.47 376.17 o 7 7 -8 2567.52 2447.36 440.16 o -6 8 -8 258.08 254.66 353.32 o -4 8 -8 2347.27 2599.36 365.32 o -2 8 -8 3669.15 4034.53 639.36 o 0 8 -8 2941.27 3242.07 417.83 o 2 8 -8 2821.03 2878.78 325.88 o 4 8 -8 5168.45 4953.73 275.75 o 6 8 -8 2372.68 2129.08 361.93 o 8 8 -8 3296.11 3437.64 415.12 o -7 9 -8 2641.49 2340.97 396.32 o -5 9 -8 2437.01 3102.93 474.52 o -3 9 -8 2732.05 1864.86 704.37 o -1 9 -8 3176.50 3263.08 394.56 o 1 9 -8 1557.54 1434.71 373.30 o 3 9 -8 4308.57 4480.43 374.47 o 5 9 -8 1881.86 1783.99 345.17 o 7 9 -8 2481.28 2536.21 495.08 o 9 9 -8 3295.19 3013.74 443.95 o -8 10 -8 2775.66 2832.34 512.33 o -6 10 -8 1373.33 1492.05 316.10 o -4 10 -8 3727.17 3360.71 315.13 o -2 10 -8 2319.46 2406.89 433.24 o 0 10 -8 2650.96 2408.49 307.30 o 2 10 -8 1189.95 1429.34 388.11 o 4 10 -8 2478.18 2543.59 294.94 o 6 10 -8 1111.33 1208.21 341.10 o 8 10 -8 2099.91 2200.35 452.56 o -7 11 -8 1094.48 901.03 474.98 o -5 11 -8 3686.99 3841.55 414.50 o -3 11 -8 1302.82 1587.84 379.33 o -1 11 -8 1992.70 2218.19 422.42 o 1 11 -8 1509.78 1489.73 411.30 o 3 11 -8 3907.72 4641.77 412.71 o 5 11 -8 1354.83 1327.25 341.94 o 7 11 -8 2072.41 1935.45 430.23 o -4 12 -8 2861.78 3270.54 577.72 o -2 12 -8 2058.04 1960.09 356.69 o 0 12 -8 2582.74 2352.62 323.46 o 2 12 -8 2057.10 2190.96 313.88 o 4 12 -8 3433.36 3703.24 403.75 o -1 13 -8 2544.52 2552.48 443.03 o 1 13 -8 1197.59 998.94 455.06 o -1 2 -7 6362.78 4669.93 3384.09 o 1 2 -7 4068.75 4404.05 575.93 o -2 3 -7 7854.03 7998.46 372.73 o 0 3 -7 6500.04 6609.10 511.49 o 2 3 -7 10479.78 10323.19 420.21 o -3 4 -7 1488.95 1636.00 306.37 o -1 4 -7 3473.03 2259.08 1836.53 o 1 4 -7 9878.07 9828.46 339.51 o 3 4 -7 5227.43 5025.28 361.97 o -4 5 -7 3492.03 3779.79 270.67 o -2 5 -7 4807.10 4911.69 278.94 o 0 5 -7 1076.07 1218.10 291.11 o 2 5 -7 4378.39 4795.01 273.19 o 4 5 -7 3222.36 3402.88 273.78 o -5 6 -7 4426.29 4315.09 370.43 o -3 6 -7 7322.83 7288.32 292.47 o -1 6 -7 5154.87 5304.62 332.84 o 1 6 -7 2287.22 2277.41 227.66 o 3 6 -7 2314.90 2649.65 316.46 o 5 6 -7 4048.21 4211.69 359.18 o -6 7 -7 5295.91 5242.86 298.15 o -4 7 -7 2475.95 2802.54 267.33 o -2 7 -7 8455.10 8279.68 285.28 o 0 7 -7 8176.39 7922.27 295.06 o 2 7 -7 4204.17 4234.79 232.91 o 4 7 -7 5129.47 5263.60 551.26 o 6 7 -7 3820.98 4008.72 306.98 o -7 8 -7 3002.68 3263.74 262.82 o -5 8 -7 4777.76 4713.15 280.34 o -3 8 -7 3522.05 3506.39 273.60 o -1 8 -7 5411.34 5873.92 295.62 o 1 8 -7 4328.71 4389.45 270.56 o 3 8 -7 6919.44 6715.19 232.03 o 5 8 -7 3952.24 4260.47 303.76 o 7 8 -7 3348.98 3584.62 282.29 o -8 9 -7 1916.96 1744.10 261.09 o -6 9 -7 5453.08 5452.65 322.98 o -4 9 -7 2523.94 2642.57 257.59 o -2 9 -7 4187.93 4250.13 238.79 o 0 9 -7 4624.56 4908.57 308.64 o 2 9 -7 4973.21 4921.12 301.30 o 4 9 -7 2125.58 2105.48 248.15 o 6 9 -7 2676.40 2891.72 290.32 o 8 9 -7 3780.44 3960.00 335.81 o -9 10 -7 2142.72 2012.64 322.29 o -7 10 -7 3034.35 3099.60 292.17 o -5 10 -7 3432.43 3454.91 259.96 o -3 10 -7 3417.84 3358.91 253.59 o -1 10 -7 4382.44 4390.78 366.64 o 1 10 -7 3123.55 3243.15 256.58 o 3 10 -7 2531.79 2340.10 223.47 o 5 10 -7 3183.55 3142.46 262.13 o 7 10 -7 1938.11 2363.05 309.00 o 9 10 -7 5180.59 5142.59 425.40 o -10 11 -7 2211.38 2100.90 378.20 o -8 11 -7 1073.15 1252.50 317.84 o -6 11 -7 4454.73 4124.07 270.47 o -4 11 -7 2108.00 1989.56 285.71 o -2 11 -7 2914.76 2903.10 330.55 o 0 11 -7 3210.38 3256.63 294.22 o 2 11 -7 3079.73 3118.53 258.63 o 4 11 -7 3662.99 3654.32 261.97 o 6 11 -7 3375.62 3151.18 336.37 o 8 11 -7 2995.52 3336.87 361.89 o 10 11 -7 2843.70 2845.29 327.75 o -9 12 -7 1041.73 979.01 385.94 o -7 12 -7 3675.28 3631.01 271.63 o -5 12 -7 1260.07 1169.50 229.92 o -3 12 -7 1034.34 725.25 270.95 o -1 12 -7 1699.39 1553.95 285.99 o 1 12 -7 4197.93 4359.88 332.56 o 3 12 -7 1617.40 1726.21 284.29 o 5 12 -7 4370.70 4139.60 289.10 o 7 12 -7 3299.96 3257.50 318.67 o 9 12 -7 1126.16 1258.02 396.08 o -8 13 -7 3222.42 3205.67 318.30 o -6 13 -7 2737.35 2928.92 326.33 o -4 13 -7 2376.96 2307.05 287.74 o -2 13 -7 1171.82 1307.68 328.94 o 0 13 -7 2543.22 3136.67 395.66 o 2 13 -7 2539.04 2566.89 316.61 o 4 13 -7 2412.58 2669.93 310.24 o 6 13 -7 2745.29 2606.72 310.26 o 8 13 -7 1823.39 1717.95 325.13 o -7 14 -7 2627.89 2322.20 407.99 o -5 14 -7 2958.99 2828.74 312.70 o -3 14 -7 4403.36 4304.18 380.06 o -1 14 -7 3630.95 3756.47 322.07 o 1 14 -7 3416.48 3069.85 315.34 o 3 14 -7 1259.97 1324.23 347.35 o 5 14 -7 1637.35 1792.78 275.21 o 7 14 -7 3260.97 3285.39 407.44 o -4 15 -7 2493.72 2283.89 356.63 o -2 15 -7 3933.99 4003.99 409.16 o 0 15 -7 4145.71 3927.86 319.22 o 2 15 -7 2151.73 1936.93 344.66 o 4 15 -7 975.92 909.92 334.97 o 1 1 -6 14476.87 14474.81 473.38 o 0 2 -6 12397.37 12292.88 523.57 o 2 2 -6 6652.08 6823.96 306.44 o -1 3 -6 3841.58 3957.55 271.21 o 1 3 -6 6089.49 6339.49 304.34 o 3 3 -6 3573.72 3689.20 231.65 o -2 4 -6 8473.52 8425.37 296.09 o 0 4 -6 4454.71 4575.56 247.52 o 2 4 -6 2921.78 3239.87 262.59 o 4 4 -6 4448.58 4538.12 226.23 o -3 5 -6 7424.62 7675.35 276.42 o -1 5 -6 14695.76 15050.72 313.91 o 1 5 -6 4876.98 4769.01 199.95 o 3 5 -6 5497.51 5806.71 464.67 o 5 5 -6 3149.74 3380.43 232.12 o -4 6 -6 3139.89 3365.22 226.55 o -2 6 -6 10375.87 10776.70 261.30 o 0 6 -6 2451.14 2440.98 184.43 o 2 6 -6 8494.96 8819.54 290.35 o 4 6 -6 7514.38 7879.79 315.05 o 6 6 -6 6375.55 6997.72 274.04 o -5 7 -6 5351.94 5439.34 222.69 o -3 7 -6 5821.54 5762.79 226.72 o -1 7 -6 5611.87 5547.48 215.31 o 1 7 -6 4501.01 4698.71 198.86 o 3 7 -6 5113.99 5199.46 229.17 o 5 7 -6 8891.42 8961.41 349.28 o 7 7 -6 7488.51 7743.69 309.03 o -6 8 -6 8923.80 8981.31 408.90 o -4 8 -6 6514.90 6099.15 239.09 o -2 8 -6 7864.22 7867.76 231.58 o 0 8 -6 5205.17 5270.41 226.32 o 2 8 -6 6452.40 6447.95 296.53 o 4 8 -6 5666.10 5710.60 518.54 o 6 8 -6 3907.52 4189.10 219.74 o 8 8 -6 5002.57 5131.33 253.15 o -7 9 -6 7033.33 6849.13 257.87 o -5 9 -6 5803.82 5779.68 196.29 o -3 9 -6 3367.57 3523.94 205.14 o -1 9 -6 5885.25 5258.86 1391.19 o 1 9 -6 11026.00 11222.25 319.10 o 3 9 -6 2470.52 2302.77 225.98 o 5 9 -6 6170.86 6191.93 376.94 o 7 9 -6 2540.32 2776.56 241.25 o 9 9 -6 3429.36 3438.83 213.79 o -8 10 -6 3973.24 4027.46 221.36 o -6 10 -6 3127.90 3227.07 235.62 o -4 10 -6 4948.20 4587.51 207.49 o -2 10 -6 4700.08 5004.17 209.71 o 0 10 -6 8633.21 8385.99 262.66 o 2 10 -6 3397.01 3315.54 233.06 o 4 10 -6 5820.26 5437.16 242.01 o 6 10 -6 2403.29 2668.85 214.26 o 8 10 -6 3502.63 3596.04 291.79 o 10 10 -6 3930.30 4001.23 229.55 o -9 11 -6 5542.69 6070.63 314.24 o -7 11 -6 3522.01 3593.92 216.18 o -5 11 -6 2608.37 2444.77 230.65 o -3 11 -6 3215.76 3559.90 266.98 o -1 11 -6 3570.37 3656.17 247.69 o 1 11 -6 4865.52 4835.21 239.88 o 3 11 -6 4292.13 4112.07 268.03 o 5 11 -6 3475.53 3244.08 327.23 o 7 11 -6 1510.06 1538.12 206.45 o 9 11 -6 2983.24 3215.77 228.12 o 11 11 -6 1969.64 1779.40 217.64 o -10 12 -6 2451.82 2500.25 241.89 o -8 12 -6 4701.01 4720.04 239.86 o -6 12 -6 2359.90 2279.25 226.68 o -4 12 -6 3304.34 3174.91 206.91 o -2 12 -6 3974.53 3437.02 1135.21 o 0 12 -6 3187.79 3518.16 322.83 o 2 12 -6 2758.71 2963.03 314.65 o 4 12 -6 5022.67 4597.76 521.56 o 6 12 -6 2365.22 2348.66 208.52 o 8 12 -6 1748.17 1866.77 246.38 o 10 12 -6 3832.74 4016.12 293.51 o 12 12 -6 729.64 660.44 268.93 o -11 13 -6 873.08 802.41 287.12 o -9 13 -6 2710.59 2861.79 293.10 o -7 13 -6 2242.69 2237.87 214.81 o -5 13 -6 1497.31 1539.90 253.73 o -3 13 -6 3168.85 3098.38 189.67 o -1 13 -6 4783.28 5408.72 325.85 o 1 13 -6 5780.92 6130.06 324.29 o 3 13 -6 4398.00 4313.34 313.62 o 5 13 -6 3993.12 4372.71 287.14 o 7 13 -6 2297.68 2683.87 237.25 o 9 13 -6 3328.93 3314.86 251.64 o 11 13 -6 2837.73 2707.89 262.69 o -10 14 -6 4776.88 4784.06 311.74 o -8 14 -6 1955.20 1790.95 332.70 o -6 14 -6 1710.41 1617.41 260.56 o -4 14 -6 1355.41 1297.62 207.85 o -2 14 -6 1410.66 1501.93 299.50 o 0 14 -6 4537.99 5083.67 521.56 o 2 14 -6 5052.21 5798.64 363.45 o 4 14 -6 1773.84 1736.40 288.78 o 6 14 -6 1891.94 1951.34 231.79 o 8 14 -6 5041.13 4990.58 285.04 o 10 14 -6 2170.59 2087.00 326.74 o -9 15 -6 2181.13 2068.36 264.52 o -7 15 -6 3073.30 3123.68 264.57 o -5 15 -6 2949.78 3098.67 256.04 o -3 15 -6 2516.13 2637.11 302.31 o -1 15 -6 1259.04 1310.27 253.69 o 1 15 -6 2592.80 2642.15 255.78 o 3 15 -6 2155.06 2112.07 287.44 o 5 15 -6 1504.81 1427.09 318.80 o 7 15 -6 2049.62 2027.79 265.10 o 9 15 -6 2486.33 2227.85 265.77 o -6 16 -6 3399.32 3030.89 264.46 o -4 16 -6 4116.37 4116.46 483.80 o -2 16 -6 3609.44 3755.66 292.18 o 0 16 -6 2363.97 1967.59 324.46 o 2 16 -6 2133.02 2048.55 321.11 o 4 16 -6 3884.11 3661.90 380.60 o 6 16 -6 2147.73 1539.73 330.43 o -3 17 -6 2902.39 3112.84 377.35 o -1 17 -6 3611.16 3056.54 323.96 o 1 17 -6 1756.58 1702.65 314.97 o 3 17 -6 2240.23 2041.20 312.43 o 5 17 -6 2023.87 1231.40 443.02 o 0 1 -5 15414.21 15530.87 392.38 o -1 2 -5 11607.09 11254.28 314.32 o 1 2 -5 12451.71 12414.54 478.77 o -2 3 -5 7710.63 7693.65 329.37 o 0 3 -5 12594.91 12623.30 362.74 o 2 3 -5 6785.05 6699.32 517.03 o -3 4 -5 7684.47 7834.40 257.72 o -1 4 -5 3461.61 3316.79 143.77 o 1 4 -5 10566.27 10442.98 586.50 o 3 4 -5 8104.89 8426.51 360.46 o -4 5 -5 10253.70 10732.40 292.66 o -2 5 -5 6907.16 7073.51 203.74 o 0 5 -5 7974.00 7879.23 224.91 o 2 5 -5 6674.38 7112.00 239.69 o 4 5 -5 10877.52 11629.29 261.07 o -5 6 -5 6752.37 6706.27 177.59 o -3 6 -5 16217.06 16693.94 247.48 o -1 6 -5 4901.00 5093.89 203.67 o 1 6 -5 8472.27 8711.08 266.23 o 3 6 -5 10522.57 10595.62 255.99 o 5 6 -5 3840.61 4004.77 162.41 o -6 7 -5 6614.15 6753.74 207.21 o -4 7 -5 8980.83 9046.75 202.93 o -2 7 -5 1606.18 1627.93 133.38 o 0 7 -5 11617.52 12040.37 219.16 o 2 7 -5 4117.98 4099.98 334.28 o 4 7 -5 5249.02 5340.83 187.06 o 6 7 -5 4688.44 4902.18 177.58 o -7 8 -5 6966.63 7518.20 217.32 o -5 8 -5 16663.74 16331.53 478.18 o -3 8 -5 8223.49 7840.93 198.06 o -1 8 -5 8361.57 8521.88 193.41 o 1 8 -5 8523.43 8681.26 206.34 o 3 8 -5 7978.67 8326.44 292.85 o 5 8 -5 4545.47 4744.66 200.73 o 7 8 -5 10329.20 10780.35 260.87 o -8 9 -5 3609.57 3807.52 246.23 o -6 9 -5 9639.75 9612.75 190.02 o -4 9 -5 10771.90 10788.00 230.77 o -2 9 -5 3601.77 3587.35 165.83 o 0 9 -5 19557.71 19424.01 481.28 o 2 9 -5 11152.78 10760.19 235.65 o 4 9 -5 5007.55 4999.21 253.27 o 6 9 -5 9906.56 9791.92 299.24 o 8 9 -5 4424.92 4802.17 182.95 o -9 10 -5 4973.23 5174.30 231.26 o -7 10 -5 2736.41 2754.97 186.27 o -5 10 -5 5101.12 4941.69 177.26 o -3 10 -5 3779.52 3780.78 194.77 o -1 10 -5 6495.81 6427.36 178.23 o 1 10 -5 7524.79 7523.75 212.41 o 3 10 -5 8624.98 8750.70 440.00 o 5 10 -5 7224.44 7170.66 559.82 o 7 10 -5 5277.43 5011.37 178.88 o 9 10 -5 3843.47 3917.30 217.31 o -10 11 -5 2306.29 2422.93 212.05 o -8 11 -5 4495.57 4558.52 201.66 o -6 11 -5 3674.02 3637.12 191.85 o -4 11 -5 3165.53 3325.14 187.20 o -2 11 -5 6252.21 6490.77 201.21 o 0 11 -5 4765.10 5155.87 265.56 o 2 11 -5 5032.90 5176.30 223.05 o 4 11 -5 3996.74 4211.96 241.54 o 6 11 -5 4817.65 5133.86 480.28 o 8 11 -5 4018.06 4055.79 256.58 o 10 11 -5 3649.68 3626.41 215.66 o -11 12 -5 4114.07 4333.33 217.57 o -9 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