#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/14/2221487.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2221487_Fobs loop_ _publ_author_name 'Yang, Lei' 'Li, Suping' 'Wang, Qiufen' _publ_section_title ; A polymorph structure of copper(II) hydrogenphosphite dihydrate ; _journal_coeditor_code SI2150 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i28 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.428 _cell_angle_gamma 90.000 _cell_length_a 7.1294 _cell_length_b 7.3346 _cell_length_c 8.8313 _exptl_crystal_F_000 356.00 _reflns_d_resolution_high 0.7688 _[local]_cod_data_source_file si2150Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 165.53 _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 1 0 0 2721.14 2683.95 108.74 o 2 0 0 5799.50 5758.92 91.55 o 3 0 0 3803.78 3908.60 53.37 o 4 0 0 777.40 704.72 16.37 o 5 0 0 53.54 58.86 2.67 o 6 0 0 3983.49 3853.65 84.12 o 7 0 0 2984.32 2842.50 84.26 o 8 0 0 779.21 729.81 24.95 o 1 1 0 5.95 18.94 0.92 o 2 1 0 3160.43 3211.54 36.79 o 3 1 0 870.92 843.33 10.13 o 4 1 0 860.15 846.18 11.53 o 5 1 0 777.53 748.22 12.51 o 6 1 0 165.54 165.18 3.90 o 7 1 0 180.84 195.24 10.47 o 8 1 0 116.99 116.91 4.85 o 0 2 0 144.94 134.35 2.71 o 1 2 0 3061.47 3344.91 28.34 o 2 2 0 5436.29 5229.48 64.72 o 3 2 0 1649.65 1685.34 18.73 o 4 2 0 11299.80 11132.50 154.21 o 5 2 0 3770.88 3716.95 57.11 o 6 2 0 82.85 93.75 2.76 o 7 2 0 280.97 282.47 8.11 o 8 2 0 72.11 71.88 4.55 o 1 3 0 479.39 427.12 4.05 o 2 3 0 1542.61 1504.05 13.43 o 3 3 0 325.41 340.30 3.67 o 4 3 0 1.30 3.66 0.70 o 5 3 0 1257.95 1257.75 17.28 o 6 3 0 301.86 300.44 6.12 o 7 3 0 244.05 247.08 12.40 o 8 3 0 447.04 471.06 18.28 o 0 4 0 9671.12 10173.92 208.85 o 1 4 0 57.90 49.96 1.04 o 2 4 0 629.41 599.75 5.91 o 3 4 0 562.53 556.16 5.81 o 4 4 0 233.25 244.97 3.40 o 5 4 0 24.43 30.25 1.13 o 6 4 0 526.66 525.73 13.90 o 7 4 0 1036.35 1007.89 33.45 o 1 5 0 4916.20 5038.73 49.42 o 2 5 0 104.98 107.23 1.70 o 3 5 0 2830.51 2833.01 30.03 o 4 5 0 595.19 602.07 10.53 o 5 5 0 318.47 337.15 8.09 o 6 5 0 562.44 545.11 19.78 o 7 5 0 413.96 400.96 16.17 o 0 6 0 980.75 986.72 14.79 o 1 6 0 6.09 7.58 0.63 o 2 6 0 711.14 711.09 8.30 o 3 6 0 318.02 319.23 4.69 o 4 6 0 964.20 959.86 16.18 o 5 6 0 134.60 137.87 4.66 o 6 6 0 145.79 152.15 8.43 o 1 7 0 1612.75 1580.99 18.79 o 2 7 0 157.48 164.18 2.72 o 3 7 0 1749.97 1722.55 25.23 o 4 7 0 316.77 339.56 7.07 o 5 7 0 737.34 758.21 13.61 o 0 8 0 98.83 99.82 3.41 o 1 8 0 27.13 27.89 1.25 o 2 8 0 83.99 83.35 2.27 o 3 8 0 2.18 8.34 1.66 o 4 8 0 156.28 163.00 5.31 o 1 9 0 889.97 864.97 14.67 o 2 9 0 156.93 142.14 3.45 o -8 1 1 12.56 42.19 4.25 o -7 1 1 2906.51 2718.75 57.05 o -6 1 1 118.10 117.45 3.09 o -5 1 1 2431.37 2362.07 36.67 o -4 1 1 3117.83 3160.63 35.43 o -3 1 1 3391.73 3188.36 31.90 o -2 1 1 2498.59 2473.51 23.60 o -1 1 1 5296.38 5227.64 113.82 o 0 1 1 11425.87 12033.45 377.27 o 1 1 1 1525.76 1546.93 19.15 o 2 1 1 18924.83 19230.82 312.13 o 3 1 1 24.01 26.16 1.27 o 4 1 1 2876.70 2851.86 37.29 o 5 1 1 444.01 447.87 8.11 o 6 1 1 2423.11 2390.80 37.67 o 7 1 1 31.81 31.86 2.48 o 8 1 1 910.27 938.22 21.99 o -8 2 1 386.79 368.72 10.28 o -7 2 1 1.67 7.09 1.46 o -6 2 1 95.89 90.35 2.65 o -5 2 1 309.84 320.27 6.01 o -4 2 1 1304.85 1303.57 14.71 o -3 2 1 50.13 69.38 1.03 o -2 2 1 1262.85 1280.55 11.81 o -1 2 1 1641.92 1609.53 18.12 o 0 2 1 90.33 88.42 1.50 o 1 2 1 57.66 83.10 1.19 o 2 2 1 823.86 867.49 9.84 o 3 2 1 58.90 53.66 1.04 o 4 2 1 447.34 492.67 7.20 o 5 2 1 433.54 466.40 8.41 o 6 2 1 180.79 187.73 4.40 o 7 2 1 3.07 5.53 2.64 o 8 2 1 16.02 14.95 3.33 o -8 3 1 5.46 6.84 1.79 o -7 3 1 943.40 928.55 32.00 o -6 3 1 62.43 59.00 2.17 o -5 3 1 1789.24 1786.89 21.27 o -4 3 1 185.54 175.75 2.55 o -3 3 1 10095.55 10306.52 91.00 o -2 3 1 4714.54 4760.63 43.25 o -1 3 1 1305.66 1262.38 13.46 o 0 3 1 1039.15 907.13 9.57 o 1 3 1 9.42 14.19 0.59 o 2 3 1 452.27 374.00 3.96 o 3 3 1 2863.37 3011.82 34.02 o 4 3 1 3285.29 3404.63 45.29 o 5 3 1 22.33 25.41 1.40 o 6 3 1 2793.93 2795.08 63.01 o 7 3 1 284.20 283.17 12.29 o -8 4 1 71.72 59.66 5.41 o -7 4 1 197.78 215.37 5.65 o -6 4 1 1472.45 1561.59 24.55 o -5 4 1 1087.98 1104.12 13.45 o -4 4 1 1305.03 1332.01 14.96 o -3 4 1 1369.61 1407.60 12.51 o -2 4 1 374.95 391.85 3.97 o -1 4 1 345.70 357.59 4.13 o 0 4 1 2736.09 2788.25 34.87 o 1 4 1 2649.59 2655.65 25.86 o 2 4 1 49.08 63.00 2.32 o 3 4 1 3326.51 3386.03 37.52 o 4 4 1 292.22 317.18 5.80 o 5 4 1 365.22 373.82 7.69 o 6 4 1 71.55 72.00 5.41 o 7 4 1 820.32 841.37 29.09 o -7 5 1 1258.26 1256.00 40.44 o -6 5 1 3.23 9.19 2.41 o -5 5 1 1086.22 1146.12 20.39 o -4 5 1 797.71 848.97 11.35 o -3 5 1 8.26 8.13 0.54 o -2 5 1 8.15 12.51 0.93 o -1 5 1 1451.75 1447.89 16.03 o 0 5 1 1330.40 1334.27 14.89 o 1 5 1 2535.86 2443.67 28.57 o 2 5 1 5614.97 5770.05 66.14 o 3 5 1 119.85 127.61 2.49 o 4 5 1 45.64 49.97 2.57 o 5 5 1 120.07 127.75 4.44 o 6 5 1 59.33 61.95 5.30 o 7 5 1 146.82 158.93 9.23 o -6 6 1 219.25 213.03 9.95 o -5 6 1 18.34 21.68 2.08 o -4 6 1 944.19 940.52 15.80 o -3 6 1 52.77 57.15 1.60 o -2 6 1 1813.12 1827.69 18.58 o -1 6 1 5894.40 5887.42 61.74 o 0 6 1 206.36 205.09 3.05 o 1 6 1 2313.23 2259.08 26.82 o 2 6 1 77.45 82.13 1.86 o 3 6 1 1305.66 1328.88 27.16 o 4 6 1 171.08 174.12 4.33 o 5 6 1 1841.39 1894.77 34.77 o 6 6 1 638.34 666.78 24.24 o -6 7 1 139.90 145.29 8.19 o -5 7 1 28.04 29.55 1.93 o -4 7 1 3.06 5.56 0.94 o -3 7 1 1251.59 1218.63 20.91 o -2 7 1 911.03 876.80 10.94 o -1 7 1 63.63 63.55 1.65 o 0 7 1 548.91 516.34 6.51 o 1 7 1 612.41 581.52 7.19 o 2 7 1 28.24 29.92 1.91 o 3 7 1 253.09 258.77 5.97 o 4 7 1 693.59 689.83 12.50 o -4 8 1 1841.80 1791.73 34.42 o -3 8 1 1056.50 1039.02 20.95 o -2 8 1 178.95 181.10 3.51 o -1 8 1 97.20 101.38 2.32 o 0 8 1 1197.24 1155.99 14.28 o 1 8 1 612.59 615.69 8.78 o 2 8 1 95.54 91.63 2.42 o 3 8 1 1908.61 1877.03 30.55 o 4 8 1 56.45 66.27 3.14 o -3 9 1 292.94 298.58 8.15 o -2 9 1 68.22 69.17 2.37 o -1 9 1 9.97 9.42 1.18 o 0 9 1 25.70 27.58 1.58 o 1 9 1 340.78 333.71 6.02 o 2 9 1 290.59 294.56 9.51 o -9 0 2 869.75 810.73 27.93 o -8 0 2 68.75 67.04 4.95 o -7 0 2 923.72 877.43 21.25 o -6 0 2 478.24 492.23 12.57 o -5 0 2 5864.83 5580.88 120.32 o -4 0 2 232.28 225.36 5.05 o -3 0 2 831.33 604.48 14.51 o -2 0 2 5773.82 5706.83 190.57 o -1 0 2 1700.72 1600.64 25.33 o 0 0 2 7.72 11.85 1.84 o 1 0 2 10220.61 11208.89 182.94 o 2 0 2 8379.44 8740.23 142.18 o 3 0 2 6287.66 6396.56 103.86 o 4 0 2 7270.16 7397.39 158.37 o 5 0 2 579.72 565.36 14.17 o 6 0 2 468.62 483.28 16.83 o 7 0 2 49.25 44.89 4.03 o -9 1 2 232.83 217.11 7.44 o -8 1 2 449.21 439.04 11.66 o -7 1 2 198.88 193.08 5.17 o -6 1 2 1716.71 1619.83 25.91 o -5 1 2 117.47 114.60 2.80 o -4 1 2 283.50 305.16 3.71 o -3 1 2 1686.86 1685.18 15.88 o -2 1 2 16.64 26.69 0.53 o -1 1 2 110.81 132.28 2.18 o 0 1 2 4701.76 4950.10 261.64 o 1 1 2 2962.06 3038.06 35.03 o 2 1 2 481.51 551.43 6.78 o 3 1 2 171.72 186.49 2.56 o 4 1 2 256.46 262.37 4.28 o 5 1 2 110.08 114.11 3.03 o 6 1 2 233.73 237.68 6.91 o 7 1 2 316.44 313.27 8.82 o -8 2 2 1410.99 1313.04 29.48 o -7 2 2 1327.69 1281.24 23.96 o -6 2 2 2.34 5.77 0.89 o -5 2 2 3665.33 3525.45 49.73 o -4 2 2 179.39 201.33 2.64 o -3 2 2 6187.99 6350.40 59.98 o -2 2 2 211.80 238.53 2.89 o -1 2 2 27398.74 25628.11 974.38 o 0 2 2 1119.86 1114.45 14.84 o 1 2 2 249.11 167.74 2.70 o 2 2 2 2983.47 2926.56 37.00 o 3 2 2 311.91 295.99 3.83 o 4 2 2 291.99 313.41 4.99 o 5 2 2 2567.72 2629.99 41.09 o 6 2 2 2923.30 2929.19 61.13 o 7 2 2 147.49 143.74 7.85 o -8 3 2 56.18 58.03 3.50 o -7 3 2 68.65 65.88 2.87 o -6 3 2 3.68 4.83 0.90 o -5 3 2 971.32 970.27 10.60 o -4 3 2 5140.95 5182.69 56.69 o -3 3 2 252.49 261.16 3.12 o -2 3 2 5181.51 5457.56 53.97 o -1 3 2 519.33 505.58 6.15 o 0 3 2 125.15 113.11 1.99 o 1 3 2 273.38 293.11 3.89 o 2 3 2 1546.66 1535.27 17.26 o 3 3 2 658.47 652.73 7.82 o 4 3 2 352.79 354.36 6.37 o 5 3 2 1571.71 1600.82 30.57 o 6 3 2 9.74 8.39 2.53 o 7 3 2 19.52 18.74 3.45 o -8 4 2 48.02 53.60 2.90 o -7 4 2 488.39 490.94 10.34 o -6 4 2 551.40 573.57 10.12 o -5 4 2 2917.63 2960.65 34.30 o -4 4 2 1036.85 1051.33 12.03 o -3 4 2 3212.26 3244.09 34.22 o -2 4 2 1240.79 1310.96 14.26 o -1 4 2 2415.28 2451.76 30.35 o 0 4 2 11.29 7.09 0.59 o 1 4 2 3232.13 3183.47 32.84 o 2 4 2 685.32 686.74 8.96 o 3 4 2 4796.27 4780.96 60.55 o 4 4 2 1698.68 1728.80 26.45 o 5 4 2 10.72 15.17 1.99 o 6 4 2 280.71 288.63 12.64 o 7 4 2 0.38 0.11 2.41 o -7 5 2 323.66 318.87 13.23 o -6 5 2 1737.18 1754.08 30.91 o -5 5 2 176.67 167.65 3.53 o -4 5 2 195.78 197.42 3.17 o -3 5 2 9.31 12.04 0.68 o -2 5 2 515.63 501.59 6.88 o -1 5 2 7.24 7.19 0.60 o 0 5 2 3443.01 3481.02 40.45 o 1 5 2 3424.46 3403.69 39.63 o 2 5 2 858.38 868.14 11.58 o 3 5 2 1090.59 1070.49 30.86 o 4 5 2 4.86 8.81 1.42 o 5 5 2 409.60 430.28 10.52 o 6 5 2 78.50 83.98 6.34 o -7 6 2 248.65 241.38 11.00 o -6 6 2 25.47 25.19 3.22 o -5 6 2 435.99 443.73 8.44 o -4 6 2 50.70 50.64 1.42 o -3 6 2 75.14 79.07 1.63 o -2 6 2 1.52 1.76 0.54 o -1 6 2 1530.08 1533.80 18.49 o 0 6 2 47.30 47.02 1.54 o 1 6 2 290.38 289.79 4.87 o 2 6 2 940.89 920.12 12.44 o 3 6 2 5.93 8.88 1.90 o 4 6 2 127.00 120.23 4.52 o 5 6 2 79.92 89.94 5.47 o 6 6 2 262.41 267.40 12.97 o -6 7 2 405.45 404.28 13.84 o -5 7 2 161.31 154.25 4.94 o -4 7 2 2100.65 2043.37 39.25 o -3 7 2 15.90 18.84 1.19 o -2 7 2 2382.61 2360.61 25.59 o -1 7 2 357.97 356.14 4.87 o 0 7 2 801.01 821.57 10.72 o 1 7 2 371.81 372.62 5.57 o 2 7 2 915.36 922.07 14.30 o 3 7 2 479.44 496.66 12.01 o 4 7 2 319.60 309.80 8.61 o 5 7 2 1141.48 1154.93 20.26 o -5 8 2 21.21 18.38 3.39 o -4 8 2 1.25 5.92 1.54 o -3 8 2 3.33 12.34 1.78 o -2 8 2 55.51 48.95 1.91 o -1 8 2 32.46 32.45 1.48 o 0 8 2 24.10 23.00 1.20 o 1 8 2 5.12 6.06 0.89 o 2 8 2 32.63 34.78 1.58 o 3 8 2 9.84 11.55 2.10 o -3 9 2 0.21 0.52 1.46 o -2 9 2 1455.57 1420.21 19.70 o -1 9 2 102.97 103.78 2.94 o 0 9 2 794.22 784.69 11.78 o 1 9 2 174.74 176.29 3.96 o -9 1 3 33.93 32.79 3.39 o -8 1 3 1834.17 1704.07 37.33 o -7 1 3 308.04 297.80 7.07 o -6 1 3 1494.66 1405.69 22.70 o -5 1 3 1969.90 1822.24 31.91 o -4 1 3 1994.62 1962.84 20.81 o -3 1 3 2955.94 2811.19 32.26 o -2 1 3 1337.42 1319.44 16.30 o -1 1 3 3363.67 3107.98 40.40 o 0 1 3 9.06 27.49 2.53 o 1 1 3 8842.12 9090.08 104.14 o 2 1 3 32.31 34.68 0.92 o 3 1 3 2467.08 2495.73 29.14 o 4 1 3 1106.30 1147.41 15.84 o 5 1 3 1733.72 1781.08 28.50 o 6 1 3 433.82 460.77 11.58 o 7 1 3 69.46 74.28 5.53 o -9 2 3 43.47 44.77 3.38 o -8 2 3 30.02 31.47 2.60 o -7 2 3 316.00 330.19 7.67 o -6 2 3 517.40 496.27 9.03 o -5 2 3 813.35 814.54 10.12 o -4 2 3 1393.02 1396.50 14.27 o -3 2 3 105.96 112.55 1.67 o -2 2 3 1531.08 1642.41 19.18 o -1 2 3 43.90 36.34 1.17 o 0 2 3 1685.08 1746.59 39.21 o 1 2 3 15.41 20.73 1.82 o 2 2 3 2429.38 2479.65 28.91 o 3 2 3 64.49 74.42 1.53 o 4 2 3 554.63 558.67 9.87 o 5 2 3 18.85 22.09 1.92 o 6 2 3 181.30 193.30 9.13 o 7 2 3 76.94 79.37 5.99 o -8 3 3 772.90 759.94 21.36 o -7 3 3 47.01 52.16 2.21 o -6 3 3 1338.21 1360.08 19.59 o -5 3 3 2104.28 2140.78 23.59 o -4 3 3 1635.84 1604.30 20.20 o -3 3 3 6195.98 6310.24 70.49 o -2 3 3 1117.36 1194.75 12.97 o -1 3 3 8099.32 8628.73 146.06 o 0 3 3 43.78 36.10 1.30 o 1 3 3 7260.64 7415.17 147.48 o 2 3 3 90.41 87.24 1.92 o 3 3 3 1188.72 1160.23 18.17 o 4 3 3 665.40 671.75 11.19 o 5 3 3 1519.30 1505.17 29.14 o 6 3 3 44.37 41.66 4.60 o 7 3 3 907.65 962.40 32.91 o -8 4 3 135.10 154.81 5.37 o -7 4 3 135.61 133.84 4.17 o -6 4 3 110.72 111.92 3.15 o -5 4 3 250.23 250.97 4.14 o -4 4 3 101.55 104.51 2.22 o -3 4 3 1138.63 1151.50 12.72 o -2 4 3 4506.94 4584.79 68.37 o -1 4 3 219.49 200.89 3.64 o 0 4 3 1473.31 1472.78 18.52 o 1 4 3 118.20 112.10 2.32 o 2 4 3 200.13 194.03 3.44 o 3 4 3 0.41 2.76 0.64 o 4 4 3 961.48 1022.05 16.36 o 5 4 3 462.63 468.12 17.86 o 6 4 3 288.20 298.22 13.33 o -7 5 3 798.61 809.87 15.82 o -6 5 3 88.03 89.56 3.29 o -5 5 3 343.28 338.99 5.39 o -4 5 3 959.19 960.10 12.78 o -3 5 3 736.33 740.03 9.30 o -2 5 3 353.52 344.98 6.96 o -1 5 3 1635.63 1596.86 20.35 o 0 5 3 374.99 368.17 5.24 o 1 5 3 1194.90 1157.06 15.16 o 2 5 3 183.04 193.26 4.82 o 3 5 3 1525.09 1559.69 31.71 o 4 5 3 71.17 76.04 3.43 o 5 5 3 1285.24 1350.06 43.76 o 6 5 3 481.35 559.49 21.68 o -7 6 3 1348.82 1385.05 43.72 o -6 6 3 736.94 755.78 14.80 o -5 6 3 1679.67 1673.28 24.03 o -4 6 3 1671.89 1664.54 22.06 o -3 6 3 87.08 78.26 1.85 o -2 6 3 31.92 40.69 3.00 o -1 6 3 520.24 529.15 7.21 o 0 6 3 1003.06 975.14 12.36 o 1 6 3 88.43 86.60 3.78 o 2 6 3 4302.57 4363.44 61.41 o 3 6 3 786.31 802.16 17.82 o 4 6 3 202.06 204.85 7.46 o 5 6 3 62.25 63.31 3.54 o -6 7 3 355.37 363.30 18.06 o -5 7 3 362.18 354.96 8.75 o -4 7 3 43.99 47.48 1.85 o -3 7 3 107.44 104.56 2.21 o -2 7 3 2.65 3.90 1.13 o -1 7 3 19.13 17.45 1.08 o 0 7 3 721.93 715.78 10.89 o 1 7 3 622.46 644.51 9.40 o 2 7 3 120.46 126.10 3.66 o 3 7 3 13.18 12.85 2.30 o 4 7 3 307.96 329.02 15.37 o -5 8 3 280.95 262.86 7.37 o -4 8 3 113.64 120.47 4.48 o -3 8 3 1697.50 1667.90 32.23 o -2 8 3 5256.19 5189.69 62.74 o -1 8 3 10.89 9.02 1.19 o 0 8 3 1702.45 1653.17 23.20 o 1 8 3 228.99 223.92 4.37 o 2 8 3 97.95 108.58 4.70 o 3 8 3 95.39 103.06 4.73 o -2 9 3 24.00 24.29 1.61 o -1 9 3 109.57 102.43 2.92 o 0 9 3 441.80 438.94 7.44 o -9 0 4 1516.01 1361.21 43.82 o -8 0 4 1837.10 1715.74 53.17 o -7 0 4 30.62 23.04 2.18 o -6 0 4 10141.01 9523.45 204.58 o -5 0 4 895.22 825.95 25.98 o -4 0 4 2149.55 2192.41 49.00 o -3 0 4 313.16 311.17 5.18 o -2 0 4 5768.21 5118.58 151.29 o -1 0 4 234.82 342.52 7.39 o 0 0 4 2501.56 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