#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/78/2227817.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_2227817_Fobs loop_ _publ_author_name 'Weil, Matthias' _publ_section_title ; The cyclo-tetraphosphate Cd~2~P~4~O~12~, a member of the isotypic series M~2~P~4~O~12~ (M = Mg, Mn, Fe, Co, Ni, Cu) ; _journal_coeditor_code MG2104 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i75 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 119.402 _cell_angle_gamma 90.000 _cell_length_a 12.3342 _cell_length_b 8.6373 _cell_length_c 10.4037 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.5517 _[local]_cod_data_source_file mg2104Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mw_cdp2o6_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 507.96 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 2607.47 2737.68 100.93 o 4 0 0 165377.27 186435.80 9406.84 o 6 0 0 3639.13 3451.88 99.94 o 8 0 0 28522.32 27909.93 640.27 o 10 0 0 5923.39 5999.07 254.34 o 12 0 0 14074.26 14344.61 430.33 o 14 0 0 18.51 60.02 26.02 o 16 0 0 13868.78 13615.87 463.91 o 18 0 0 70.47 70.09 14.05 o 1 1 0 9279.53 10389.51 248.31 o 3 1 0 73186.59 81651.05 2222.69 o 5 1 0 11097.78 11269.52 220.18 o 7 1 0 14422.55 14132.85 214.67 o 9 1 0 5881.26 5834.66 129.19 o 11 1 0 694.25 669.89 19.34 o 13 1 0 6324.47 6013.98 208.77 o 15 1 0 1384.73 1389.90 47.13 o 17 1 0 827.66 851.01 35.92 o 19 1 0 2990.62 3203.24 125.79 o 0 2 0 50.93 112.35 10.83 o 2 2 0 2400.05 2200.00 52.38 o 4 2 0 6612.76 6508.68 115.04 o 6 2 0 43397.45 43242.83 868.58 o 8 2 0 10774.87 10435.98 160.82 o 10 2 0 32892.87 31032.50 744.73 o 12 2 0 1253.10 1164.98 39.37 o 14 2 0 6785.17 6311.49 279.98 o 16 2 0 97.18 130.94 13.74 o 18 2 0 2313.88 2424.62 77.04 o 1 3 0 14641.37 15505.43 574.43 o 3 3 0 26215.12 25683.06 491.79 o 5 3 0 663.78 607.79 12.97 o 7 3 0 17485.00 16924.91 317.63 o 9 3 0 13834.42 12817.90 222.01 o 11 3 0 1965.09 1833.13 40.80 o 13 3 0 8372.17 7987.02 172.14 o 15 3 0 1162.77 1141.11 41.11 o 17 3 0 548.26 581.24 32.29 o 19 3 0 1292.64 1378.73 96.63 o 2 4 0 1264.72 1354.06 31.30 o 4 4 0 85110.88 91171.91 1581.79 o 6 4 0 5504.14 5473.73 105.54 o 8 4 0 16136.69 15519.95 282.86 o 10 4 0 481.71 524.33 15.98 o 12 4 0 13971.60 13516.44 282.42 o 14 4 0 1139.63 1055.16 64.86 o 16 4 0 9408.35 9256.52 277.03 o 18 4 0 410.41 432.75 45.37 o 1 5 0 322.67 432.12 13.45 o 3 5 0 3189.08 3273.73 69.59 o 5 5 0 4799.77 4751.06 93.00 o 7 5 0 1222.61 1295.00 28.84 o 9 5 0 1214.49 1167.87 27.95 o 11 5 0 623.01 636.00 26.88 o 13 5 0 1891.07 1889.18 56.19 o 15 5 0 9.39 37.07 16.43 o 17 5 0 103.68 96.35 14.27 o 0 6 0 17503.29 19117.83 618.95 o 2 6 0 4967.89 5111.26 95.23 o 4 6 0 19412.06 18876.66 498.73 o 6 6 0 11789.59 11599.53 307.27 o 8 6 0 15628.13 15378.86 311.21 o 10 6 0 5885.71 5623.45 158.33 o 12 6 0 1512.27 1533.61 48.35 o 14 6 0 613.05 698.72 32.77 o 16 6 0 111.57 140.14 15.85 o 1 7 0 217.63 260.00 9.48 o 3 7 0 10500.23 10642.79 184.50 o 5 7 0 15.97 31.44 7.61 o 7 7 0 2194.01 2276.56 58.28 o 9 7 0 759.41 804.30 27.29 o 11 7 0 413.31 439.17 22.87 o 13 7 0 1551.61 1694.80 70.49 o 15 7 0 58.62 73.85 14.52 o 17 7 0 138.33 174.46 32.46 o 0 8 0 27345.04 28330.98 913.77 o 2 8 0 3737.89 3987.30 196.66 o 4 8 0 4208.13 4322.49 107.93 o 6 8 0 2351.79 2360.58 63.31 o 8 8 0 771.66 780.90 27.44 o 10 8 0 2658.54 2580.61 79.17 o 12 8 0 1851.78 1801.05 61.59 o 14 8 0 4722.54 5000.96 167.92 o 16 8 0 2491.36 2586.19 148.66 o 1 9 0 9538.31 10002.89 237.31 o 3 9 0 393.33 434.58 22.53 o 5 9 0 8279.54 8344.47 244.44 o 7 9 0 1729.97 1711.62 72.14 o 9 9 0 2049.12 2016.26 75.51 o 11 9 0 4625.36 4650.77 155.18 o 13 9 0 115.37 105.63 16.25 o 15 9 0 1865.62 2003.34 81.17 o 0 10 0 9705.05 9789.15 326.49 o 2 10 0 797.44 794.68 34.80 o 4 10 0 14770.49 15141.31 432.61 o 6 10 0 1160.29 1115.38 67.41 o 8 10 0 12573.88 11438.91 485.79 o 10 10 0 1450.94 1334.23 74.30 o 12 10 0 4606.55 4631.14 157.13 o 14 10 0 3.29 10.87 6.42 o 1 11 0 1167.93 1245.80 53.23 o 3 11 0 25.79 31.42 12.50 o 5 11 0 2307.60 2390.83 119.32 o 7 11 0 3.43 4.05 10.14 o 9 11 0 3.34 18.92 12.84 o 11 11 0 587.97 561.35 48.14 o 13 11 0 75.98 84.49 20.95 o 0 12 0 1401.73 1431.56 80.44 o 2 12 0 16448.88 16154.92 672.41 o 4 12 0 374.47 370.45 35.89 o 6 12 0 4648.03 4436.07 208.36 o 8 12 0 527.70 483.25 44.05 o 10 12 0 2884.65 2745.71 144.22 o 12 12 0 56.54 66.24 20.95 o 1 13 0 4847.54 5120.61 235.00 o 3 13 0 2375.66 2451.83 128.14 o 5 13 0 7724.90 7255.18 324.01 o 7 13 0 2958.49 2817.35 147.05 o 9 13 0 2344.29 2205.75 123.91 o 2 14 0 406.69 427.35 40.64 o 4 14 0 4503.36 4516.79 215.51 o 6 14 0 167.04 165.02 31.11 o 8 14 0 7746.08 7312.15 332.47 o 1 15 0 562.97 599.18 49.48 o 3 15 0 5.55 12.84 14.19 o 5 15 0 861.60 972.19 72.64 o -19 1 1 2231.54 2341.66 139.23 o -17 1 1 484.26 506.89 25.65 o -15 1 1 3434.16 3364.14 110.89 o -13 1 1 1885.76 1832.65 54.39 o -11 1 1 12013.94 11459.58 232.41 o -9 1 1 6821.76 6863.22 177.60 o -7 1 1 13063.78 12433.21 263.50 o -5 1 1 51847.10 59443.60 1541.82 o -3 1 1 39808.34 43984.73 2229.79 o -1 1 1 42690.29 40754.23 1485.24 o 1 1 1 23537.91 28618.07 728.83 o 3 1 1 32550.21 35021.15 1090.94 o 5 1 1 5817.01 5766.38 88.96 o 7 1 1 17590.08 17176.67 261.14 o 9 1 1 675.75 622.16 15.72 o 11 1 1 8226.77 7927.12 161.93 o 13 1 1 1167.18 1182.82 35.88 o 15 1 1 5474.26 5189.47 135.36 o 17 1 1 71.02 88.54 11.00 o -18 2 1 358.56 368.22 21.49 o -16 2 1 647.13 670.39 29.40 o -14 2 1 738.36 724.64 45.09 o -12 2 1 3142.27 2945.70 67.10 o -10 2 1 7135.57 6441.00 133.50 o -8 2 1 1666.33 1552.36 33.06 o -6 2 1 4.73 39.75 4.48 o -4 2 1 15.98 23.42 5.07 o -2 2 1 7112.48 7699.59 496.70 o 0 2 1 6628.71 7217.28 218.50 o 2 2 1 5005.95 5451.67 143.95 o 4 2 1 7394.16 7689.92 125.34 o 6 2 1 5309.98 5150.49 80.47 o 8 2 1 428.64 433.50 11.09 o 10 2 1 921.44 893.42 18.83 o 12 2 1 669.53 607.91 21.68 o 14 2 1 853.86 828.76 28.34 o 16 2 1 36.77 47.18 7.89 o 18 2 1 4.29 6.76 5.41 o -19 3 1 6318.02 6563.11 320.99 o -17 3 1 26.77 58.75 17.25 o -15 3 1 18690.75 17931.86 423.21 o -13 3 1 62.57 76.71 7.60 o -11 3 1 19582.63 18635.50 341.58 o -9 3 1 1.62 30.94 6.17 o -7 3 1 28152.24 26702.49 479.12 o -5 3 1 862.85 1044.91 24.90 o -3 3 1 11869.75 10096.33 427.75 o -1 3 1 3528.82 3816.60 142.88 o 1 3 1 47023.54 52017.40 2541.68 o 3 3 1 2914.09 3113.30 52.64 o 5 3 1 53891.23 55544.90 1423.67 o 7 3 1 2879.65 2715.20 45.02 o 9 3 1 29780.14 28474.73 440.08 o 11 3 1 2400.98 2251.58 47.14 o 13 3 1 4542.49 4297.42 99.16 o 15 3 1 1685.15 1604.00 53.61 o 17 3 1 1452.20 1489.16 53.07 o -18 4 1 250.42 261.99 21.17 o -16 4 1 767.50 776.76 45.39 o -14 4 1 787.90 819.86 28.40 o -12 4 1 1412.41 1412.59 45.31 o -10 4 1 2343.80 2211.12 56.52 o -8 4 1 1694.82 1793.17 37.98 o -6 4 1 5735.65 5597.20 104.15 o -4 4 1 7813.01 7938.46 149.90 o -2 4 1 12709.99 13744.96 440.22 o 0 4 1 10288.43 11031.38 242.31 o 2 4 1 8099.08 8390.31 148.86 o 4 4 1 8556.58 8720.81 136.66 o 6 4 1 9437.85 9080.79 149.66 o 8 4 1 4592.60 4422.00 80.74 o 10 4 1 4766.63 4571.75 84.81 o 12 4 1 2207.37 2062.73 61.58 o 14 4 1 3224.10 3171.61 88.38 o 16 4 1 1594.54 1631.06 67.21 o 18 4 1 958.69 1058.99 80.15 o -19 5 1 168.24 121.06 28.40 o -17 5 1 1780.49 1811.01 73.01 o -15 5 1 1013.59 906.79 63.82 o -13 5 1 3927.28 3821.07 99.67 o -11 5 1 781.15 796.68 28.38 o -9 5 1 23035.06 21658.15 473.25 o -7 5 1 1851.47 1954.90 45.49 o -5 5 1 54591.84 52266.58 1585.61 o -3 5 1 280.27 302.22 11.50 o -1 5 1 94279.80 97860.09 2476.72 o 1 5 1 4.27 42.27 13.94 o 3 5 1 38315.69 39126.73 779.94 o 5 5 1 118.20 127.44 6.67 o 7 5 1 12938.13 12700.78 219.67 o 9 5 1 7.17 24.26 4.92 o 11 5 1 14112.34 13357.33 253.78 o 13 5 1 505.67 555.96 25.35 o 15 5 1 9910.63 9310.50 276.53 o 17 5 1 53.99 83.13 22.30 o -18 6 1 1527.08 1664.07 110.39 o -16 6 1 3088.92 3308.73 116.84 o -14 6 1 4019.50 4041.14 107.32 o -12 6 1 3749.70 3754.26 115.71 o -10 6 1 4318.75 4233.33 105.99 o -8 6 1 10213.89 10119.12 248.90 o -6 6 1 23681.18 23073.75 501.64 o -4 6 1 22089.80 22719.06 450.62 o -2 6 1 15525.26 15567.79 311.67 o 0 6 1 13045.10 13895.66 289.02 o 2 6 1 9356.41 9979.37 178.16 o 4 6 1 4609.96 4806.91 94.87 o 6 6 1 3281.32 3242.75 96.98 o 8 6 1 3416.41 3425.95 83.34 o 10 6 1 2491.72 2423.30 58.64 o 12 6 1 637.24 643.57 23.25 o 14 6 1 750.28 780.36 38.74 o 16 6 1 952.86 989.91 56.58 o -17 7 1 201.29 222.55 31.79 o -15 7 1 9263.21 9697.90 263.89 o -13 7 1 409.41 411.85 20.93 o -11 7 1 21881.31 22096.09 764.50 o -9 7 1 400.74 375.59 22.88 o -7 7 1 22231.38 21902.58 554.92 o -5 7 1 155.07 169.47 9.64 o -3 7 1 37707.21 37318.14 861.66 o -1 7 1 38.74 77.18 5.08 o 1 7 1 34048.52 35842.86 609.00 o 3 7 1 0.01 20.49 4.87 o 5 7 1 28918.83 28887.59 885.17 o 7 7 1 1.61 20.83 5.43 o 9 7 1 11612.11 11672.98 302.22 o 11 7 1 35.50 79.96 14.01 o 13 7 1 7695.48 7779.41 213.16 o 15 7 1 19.11 29.01 9.80 o -16 8 1 624.62 652.29 58.31 o -14 8 1 804.22 803.11 36.66 o -12 8 1 1083.50 1046.40 41.62 o -10 8 1 1169.89 1121.14 41.55 o -8 8 1 2550.44 2521.88 78.55 o -6 8 1 2039.65 1992.32 59.71 o -4 8 1 1725.68 1944.67 42.55 o -2 8 1 2603.77 2909.67 67.81 o 0 8 1 5021.80 5404.82 130.88 o 2 8 1 7995.80 8252.03 235.73 o 4 8 1 7553.61 7695.50 163.36 o 6 8 1 5968.29 5810.31 137.21 o 8 8 1 6897.47 6789.63 175.32 o 10 8 1 5472.27 5533.19 253.89 o 12 8 1 4191.94 4250.81 144.07 o 14 8 1 1861.45 1936.03 115.41 o 16 8 1 1307.43 1358.43 93.24 o -15 9 1 188.68 189.09 22.34 o -13 9 1 6449.86 6680.90 216.78 o -11 9 1 233.45 232.74 19.85 o -9 9 1 7453.67 7622.99 636.58 o -7 9 1 1.28 7.31 5.00 o -5 9 1 13261.31 13329.14 378.37 o -3 9 1 60.00 64.80 7.57 o -1 9 1 13683.24 14834.99 371.38 o 1 9 1 69.08 85.86 7.79 o 3 9 1 18485.01 19230.74 543.93 o 5 9 1 77.84 104.91 13.57 o 7 9 1 19426.93 18853.74 460.98 o 9 9 1 101.75 125.96 13.14 o 11 9 1 8507.51 8440.54 264.86 o 13 9 1 116.11 147.21 18.57 o 15 9 1 4658.96 5677.56 282.77 o -14 10 1 1577.85 1656.07 71.30 o -12 10 1 3418.94 3407.27 121.30 o -10 10 1 3918.49 3717.26 138.03 o -8 10 1 4424.65 4014.35 188.31 o -6 10 1 2189.10 2191.70 153.94 o -4 10 1 3078.18 3056.85 121.62 o -2 10 1 4454.88 4632.45 116.40 o 0 10 1 3219.00 3537.82 92.02 o 2 10 1 2961.85 3123.50 118.29 o 4 10 1 2283.65 2308.32 93.47 o 6 10 1 1021.85 943.49 60.54 o 8 10 1 654.28 644.53 48.85 o 10 10 1 155.19 185.48 17.62 o 12 10 1 851.14 882.13 44.36 o 14 10 1 225.28 211.68 24.35 o -13 11 1 30.98 65.55 18.25 o -11 11 1 3731.64 3486.67 173.26 o -9 11 1 570.53 526.81 45.43 o -7 11 1 9253.58 8715.79 377.80 o -5 11 1 995.01 1027.56 64.60 o -3 11 1 9604.51 9653.64 329.56 o -1 11 1 1715.38 1764.65 57.88 o 1 11 1 9880.95 10361.40 353.50 o 3 11 1 354.44 379.54 49.78 o 5 11 1 5481.98 5454.32 305.50 o 7 11 1 14.34 143.25 26.35 o 9 11 1 4791.35 4452.93 210.49 o 11 11 1 9.26 27.03 12.16 o 13 11 1 1854.16 2041.06 114.68 o -12 12 1 16.31 16.89 14.87 o -10 12 1 23.66 35.81 14.87 o -8 12 1 1.35 -8.11 8.11 o -6 12 1 2.28 2.70 11.49 o -4 12 1 206.32 290.91 31.80 o -2 12 1 479.16 505.21 28.26 o 0 12 1 168.63 182.70 19.93 o 2 12 1 345.67 375.42 27.82 o 4 12 1 530.97 586.90 37.61 o 6 12 1 779.32 777.94 57.02 o 8 12 1 865.52 871.94 63.15 o 10 12 1 283.08 293.71 33.84 o -9 13 1 2646.58 2427.70 132.36 o -7 13 1 599.85 599.37 50.17 o -5 13 1 3182.00 3220.00 160.38 o -3 13 1 604.32 622.51 48.82 o -1 13 1 3913.35 3961.74 132.27 o 1 13 1 751.50 816.51 58.37 o 3 13 1 2593.12 2704.49 139.96 o 5 13 1 1977.17 1962.94 110.04 o 7 13 1 1091.30 1025.96 71.39 o 9 13 1 1520.40 1426.91 90.63 o -8 14 1 165.77 175.16 33.14 o -6 14 1 393.43 382.60 40.63 o -4 14 1 236.59 277.40 32.48 o -2 14 1 91.29 128.44 23.66 o 0 14 1 1.17 28.38 12.16 o 2 14 1 8.03 12.16 10.14 o 4 14 1 79.18 102.07 22.98 o 6 14 1 122.05 147.40 29.75 o 8 14 1 40.59 65.55 22.98 o -5 15 1 2146.15 2223.50 125.81 o -3 15 1 215.47 200.91 32.47 o 1 15 1 530.85 572.64 50.15 o 3 15 1 1897.63 1988.38 115.40 o -20 0 2 376.13 517.97 52.81 o -18 0 2 1447.07 1580.55 113.46 o -16 0 2 33.95 42.56 10.86 o -14 0 2 12788.07 12235.88 410.56 o -12 0 2 2532.91 2416.31 93.56 o -10 0 2 73038.40 68862.93 4033.79 o -8 0 2 7118.52 6798.60 177.03 o -6 0 2 115789.26 98607.77 5269.32 o -4 0 2 39.94 75.07 10.82 o 0 0 2 1645.82 1848.41 101.34 o 2 0 2 16146.82 16182.39 439.68 o 4 0 2 5272.30 4895.98 116.35 o 6 0 2 12946.92 12279.59 285.94 o 8 0 2 11680.68 10983.93 257.44 o 10 0 2 13620.66 12775.10 301.74 o 12 0 2 67.51 70.85 9.11 o 14 0 2 5447.10 5376.23 155.77 o 16 0 2 4.98 1.78 4.37 o 18 0 2 3942.95 3898.69 205.05 o -19 1 2 1389.88 1411.19 52.66 o -17 1 2 3394.83 3542.81 100.34 o -15 1 2 1044.94 1022.13 37.16 o -13 1 2 7916.48 7279.77 177.59 o -11 1 2 5247.81 4911.63 104.72 o -9 1 2 7081.31 6755.20 124.02 o -7 1 2 43980.21 42069.98 1503.45 o -5 1 2 7421.87 7366.67 168.47 o -3 1 2 61883.04 62983.94 3188.07 o 1 1 2 1631.91 1611.69 41.77 o 3 1 2 16547.54 16197.57 284.52 o 5 1 2 7219.90 6732.51 108.76 o 7 1 2 9089.18 8595.64 153.95 o 9 1 2 19665.69 18839.44 310.60 o 11 1 2 663.02 650.80 17.69 o 13 1 2 4816.17 4783.92 105.41 o 15 1 2 3338.78 3387.37 96.24 o 17 1 2 301.11 299.94 25.31 o -20 2 2 7052.39 7282.69 352.34 o -18 2 2 481.00 474.02 25.25 o -16 2 2 15419.09 14687.79 348.86 o -14 2 2 221.76 216.56 16.66 o -12 2 2 12267.94 11805.90 271.91 o -10 2 2 4827.76 4771.97 143.95 o -8 2 2 21090.32 19973.80 397.45 o -6 2 2 1442.72 1395.37 31.61 o -4 2 2 134281.20 132748.28 3537.66 o -2 2 2 1241.51 1338.35 69.63 o 0 2 2 258026.70 224552.92 11504.76 o 2 2 2 3043.85 3158.29 50.61 o 4 2 2 112785.69 128849.74 2496.97 o 6 2 2 10449.56 10290.92 157.50 o 8 2 2 34771.48 33652.93 580.06 o 10 2 2 941.07 919.16 21.74 o 12 2 2 22030.55 20954.54 365.61 o 14 2 2 184.19 192.21 14.19 o 16 2 2 8540.50 8273.59 266.37 o 18 2 2 4.16 9.46 4.73 o -19 3 2 1491.47 1525.00 79.00 o -17 3 2 1872.58 1922.53 62.08 o -15 3 2 60.55 74.06 9.60 o -13 3 2 6281.38 6196.59 133.47 o -11 3 2 1654.58 1509.09 39.41 o -9 3 2 647.55 646.18 18.97 o -7 3 2 10847.13 10387.65 208.74 o -5 3 2 143.62 170.21 9.19 o -3 3 2 6119.16 5464.81 277.05 o -1 3 2 10110.35 9519.67 361.98 o 1 3 2 4780.91 5308.11 100.48 o 3 3 2 41920.59 43254.51 692.97 o 5 3 2 3138.12 3177.83 59.42 o 7 3 2 449.12 492.09 17.07 o 9 3 2 5778.40 5537.20 88.95 o 11 3 2 4.80 50.58 9.72 o 13 3 2 1961.45 1788.70 63.31 o 15 3 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