#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208748.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_2208748_Fobs loop_ _publ_author_name 'Bouchelaghem, Wahiba' 'Benloucif, Med Rida' 'Mayoufi, Moussa' 'Benmoussa, Amar' 'Schenk, Kurt J.' _publ_section_title ; Reinvestigation of cadmium diphosphate ; _journal_coeditor_code WM6128 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i99 _journal_page_last i102 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.821 _cell_angle_beta 115.130 _cell_angle_gamma 82.240 _cell_length_a 6.6075 _cell_length_b 6.6371 _cell_length_c 6.7887 _exptl_crystal_F_000 364.00 _reflns_d_resolution_high 0.7314 _[local]_cod_data_source_file wm6128Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S1 abs. corr. + transf. to Calvo's cell' _shelx_refln_list_code 4 _shelx_f_calc_maximum 100.39 _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' 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 0 865.83 800.17 9.13 o 3 0 0 39.58 45.56 2.62 o 4 0 0 577.76 568.51 29.96 o 5 0 0 2870.60 2997.15 224.93 o 6 0 0 3727.05 3778.44 273.65 o 7 0 0 653.15 627.14 21.43 o 8 0 0 2964.76 2687.85 125.16 o -7 1 0 1910.26 1946.37 164.60 o -6 1 0 3844.17 4137.24 388.87 o -5 1 0 4.35 14.04 2.24 o -4 1 0 615.40 616.66 24.11 o -3 1 0 663.44 663.92 15.07 o 0 1 0 21.10 31.78 2.57 o 1 1 0 1112.88 1132.17 16.21 o 2 1 0 2.32 8.74 2.35 o 3 1 0 435.86 418.21 7.17 o 5 1 0 0.11 40.52 24.28 o 7 1 0 232.06 225.78 5.77 o 8 1 0 195.24 191.32 5.87 o -7 2 0 1046.63 1052.07 42.65 o -6 2 0 31.21 35.68 2.43 o -5 2 0 318.32 335.21 32.43 o -4 2 0 917.81 895.32 36.52 o -1 2 0 438.05 387.39 16.65 o 0 2 0 4533.53 4608.72 35.17 o 1 2 0 127.09 146.53 2.22 o 4 2 0 2414.33 2410.18 10.14 o 5 2 0 1609.85 1537.64 47.32 o 6 2 0 326.82 326.21 3.45 o 7 2 0 457.91 444.67 9.06 o 8 2 0 462.80 415.23 8.71 o -7 3 0 13.42 21.35 4.03 o -6 3 0 1049.99 1074.68 59.68 o -5 3 0 1393.50 1369.72 80.79 o -3 3 0 88.50 91.95 4.03 o -1 3 0 90.79 97.56 12.70 o 0 3 0 1300.44 1326.47 26.45 o 5 3 0 129.61 128.91 3.84 o 6 3 0 92.64 99.86 4.97 o 7 3 0 930.97 922.55 5.30 o -6 4 0 1690.75 1675.02 82.06 o -5 4 0 3231.41 3262.60 181.12 o -4 4 0 76.07 78.38 7.38 o -3 4 0 2291.03 2230.77 60.65 o -2 4 0 8.01 21.87 5.92 o -1 4 0 193.70 179.49 3.78 o 1 4 0 6.01 17.14 1.99 o 3 4 0 177.25 180.15 1.96 o 4 4 0 267.33 266.78 5.62 o 5 4 0 512.00 505.64 7.61 o 6 4 0 135.28 147.07 11.80 o 7 4 0 1923.27 1845.22 60.85 o -6 5 0 2508.80 2491.92 136.94 o -5 5 0 304.45 307.03 20.27 o -4 5 0 378.89 373.12 32.42 o -3 5 0 352.55 340.54 30.41 o -2 5 0 966.42 961.10 33.79 o -1 5 0 2507.58 2358.66 61.18 o 0 5 0 176.10 221.11 29.31 o 2 5 0 707.49 695.93 7.55 o 3 5 0 66.24 72.82 1.76 o 4 5 0 336.48 344.54 17.55 o 5 5 0 307.89 315.54 2.78 o 6 5 0 4796.04 4975.81 13.31 o 7 5 0 381.69 360.03 16.91 o -5 6 0 1077.88 1064.87 79.73 o -4 6 0 1.37 3.01 1.89 o -3 6 0 1564.97 1498.43 83.66 o -2 6 0 2121.51 2158.03 156.14 o -1 6 0 5084.95 4863.66 144.94 o 0 6 0 6078.33 6202.34 9.52 o 1 6 0 31.77 31.17 1.55 o 2 6 0 149.94 155.35 1.77 o 3 6 0 222.18 234.27 19.99 o 4 6 0 1684.34 1697.40 4.06 o 5 6 0 3808.73 3977.10 6.74 o 6 6 0 279.10 273.45 11.68 o -4 7 0 3944.13 3964.06 229.02 o -3 7 0 180.08 190.78 14.05 o -2 7 0 4013.69 3885.53 179.49 o -1 7 0 546.21 534.00 3.32 o 0 7 0 4.70 8.30 2.29 o 1 7 0 4.61 19.71 1.64 o 2 7 0 737.01 720.55 13.76 o 3 7 0 2415.49 2517.99 107.24 o 4 7 0 5217.75 5454.25 201.35 o 5 7 0 1282.48 1272.75 21.02 o -2 8 0 517.87 540.18 3.79 o -1 8 0 58.92 55.87 2.88 o 0 8 0 652.66 665.52 28.34 o 1 8 0 465.70 472.50 29.95 o 2 8 0 4285.53 4377.60 175.10 o 3 8 0 242.42 236.65 2.69 o 4 8 0 516.45 484.97 36.68 o 1 9 0 2233.25 2095.99 165.18 o -2 -9 1 0.48 9.92 6.38 o -1 -9 1 1118.85 1072.61 81.12 o -4 -8 1 0.84 7.53 4.93 o -3 -8 1 71.34 81.10 14.65 o -2 -8 1 1045.99 978.01 59.81 o -1 -8 1 7.47 48.54 2.74 o 0 -8 1 5011.09 5199.50 9.02 o 1 -8 1 1791.42 1732.17 130.09 o 2 -8 1 1574.86 1653.63 202.79 o -6 -7 1 2051.32 2105.21 108.05 o -5 -7 1 71.41 77.03 4.56 o -4 -7 1 277.65 261.55 15.24 o -3 -7 1 288.54 290.52 7.07 o -2 -7 1 1485.26 1462.69 42.63 o -1 -7 1 4153.23 4304.67 8.17 o 0 -7 1 4.17 19.74 5.66 o 1 -7 1 219.23 244.82 28.28 o 2 -7 1 41.83 40.49 3.35 o 3 -7 1 827.42 834.40 54.60 o 4 -7 1 2055.83 2023.93 157.04 o -7 -6 1 890.98 856.77 13.86 o -6 -6 1 3.19 13.43 8.35 o -5 -6 1 157.36 158.44 2.52 o -4 -6 1 101.00 127.17 16.95 o -3 -6 1 2032.51 2021.35 48.05 o -1 -6 1 495.37 465.04 21.83 o 0 -6 1 1367.59 1302.80 24.92 o 1 -6 1 208.40 197.28 4.26 o 2 -6 1 1587.50 1531.33 70.70 o 3 -6 1 2891.81 2847.95 178.27 o 4 -6 1 194.97 175.95 12.01 o 5 -6 1 760.10 743.16 62.61 o -7 -5 1 10.27 11.82 4.12 o -6 -5 1 1032.60 1016.38 4.93 o -5 -5 1 42.64 51.42 5.12 o -3 -5 1 1207.38 1252.62 8.58 o -1 -5 1 50.64 55.88 4.61 o 0 -5 1 51.61 50.43 2.35 o 1 -5 1 2776.86 2596.75 28.91 o 2 -5 1 2850.69 2811.41 152.21 o 3 -5 1 528.73 524.85 40.98 o 4 -5 1 5474.31 5585.27 294.93 o 5 -5 1 219.90 223.60 13.24 o -6 -4 1 1533.60 1515.58 32.64 o -4 -4 1 578.56 551.79 7.42 o -3 -4 1 1234.66 1221.64 11.46 o -2 -4 1 98.18 117.17 1.80 o -1 -4 1 286.80 258.42 4.98 o 1 -4 1 764.69 688.25 25.62 o 3 -4 1 2238.38 2150.61 126.23 o 4 -4 1 335.24 344.40 18.99 o 5 -4 1 800.47 799.33 53.98 o 6 -4 1 834.73 824.58 49.88 o -5 -3 1 189.23 178.75 3.10 o -3 -3 1 185.39 202.50 2.32 o 0 -3 1 70.01 132.46 25.67 o 1 -3 1 5730.53 5645.90 12.10 o 2 -3 1 4337.46 4462.01 93.33 o 3 -3 1 823.30 797.52 35.79 o 4 -3 1 615.54 574.34 29.48 o 5 -3 1 46.15 47.05 2.12 o 6 -3 1 3419.35 3438.12 217.86 o -5 -2 1 6.68 20.26 9.58 o -4 -2 1 244.88 240.08 7.13 o -1 -2 1 779.50 764.47 13.79 o 1 -2 1 1074.81 1180.29 28.93 o 2 -2 1 828.65 867.08 39.08 o 3 -2 1 2998.54 2931.11 85.69 o 4 -2 1 2243.49 2111.36 125.06 o 5 -2 1 3475.83 3564.19 305.90 o 6 -2 1 439.93 432.50 41.68 o 7 -2 1 178.15 182.39 14.69 o -6 -1 1 150.22 144.68 3.76 o -5 -1 1 5.96 13.66 2.93 o -1 -1 1 2649.93 2841.31 28.89 o 0 -1 1 466.95 463.57 12.59 o 1 -1 1 3743.80 3648.56 83.64 o 2 -1 1 627.10 578.62 28.58 o 3 -1 1 4303.65 4435.17 363.91 o 5 -1 1 2.20 9.64 3.85 o 6 -1 1 3351.52 3568.74 441.59 o 7 -1 1 202.96 197.87 10.90 o -7 0 1 253.68 236.84 7.29 o -6 0 1 850.11 853.74 34.85 o -4 0 1 8.10 14.24 2.52 o -1 0 1 0.24 7.40 3.18 o 0 0 1 1186.09 1193.54 45.06 o 1 0 1 40.84 40.31 3.07 o 4 0 1 1479.03 1478.89 85.73 o 5 0 1 99.03 107.42 8.84 o 6 0 1 1.96 14.64 8.65 o 7 0 1 2085.14 2060.30 142.97 o -8 1 1 39.58 38.27 3.79 o -7 1 1 540.00 522.66 45.80 o -5 1 1 854.15 850.66 24.23 o -3 1 1 299.11 307.21 2.83 o -2 1 1 424.96 413.23 13.89 o -1 1 1 2659.60 2687.69 45.67 o 0 1 1 2600.45 2672.84 20.60 o 1 1 1 10078.15 10996.84 27.81 o 2 1 1 677.20 597.38 3.89 o 3 1 1 1647.15 1574.82 46.57 o 4 1 1 2592.73 2523.73 162.31 o 5 1 1 0.88 7.91 3.97 o 6 1 1 1484.58 1477.93 53.33 o 7 1 1 662.83 635.97 11.95 o -8 2 1 2932.00 2859.56 21.00 o -7 2 1 103.30 101.86 7.62 o -5 2 1 1454.90 1461.32 64.58 o -4 2 1 164.31 171.73 6.81 o -3 2 1 394.87 394.41 15.89 o -2 2 1 1236.83 1176.75 15.23 o -1 2 1 4499.20 4303.07 11.85 o 1 2 1 98.39 105.13 9.77 o 3 2 1 547.82 529.86 14.43 o 4 2 1 957.07 916.84 10.40 o 5 2 1 5573.05 5105.11 12.62 o 6 2 1 1.49 45.65 10.98 o 7 2 1 1747.80 1693.98 9.52 o -7 3 1 3586.74 3658.37 69.36 o -6 3 1 1940.20 1939.76 20.09 o -5 3 1 338.92 324.27 15.47 o -4 3 1 685.30 681.85 24.17 o -3 3 1 856.75 860.98 22.18 o 0 3 1 3049.13 3036.03 44.13 o 2 3 1 58.33 72.90 4.42 o 3 3 1 3614.47 3728.50 45.34 o 5 3 1 505.92 488.99 3.17 o 7 3 1 149.51 146.17 4.69 o -7 4 1 56.72 55.30 2.84 o -6 4 1 58.81 62.90 2.23 o -5 4 1 7.60 15.69 1.95 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829.78 862.30 4.35 o -3 7 1 4.60 9.24 2.69 o -2 7 1 1040.82 1073.09 4.14 o -1 7 1 199.20 210.82 11.44 o 0 7 1 732.56 721.36 12.52 o 1 7 1 2021.37 1925.31 36.95 o 2 7 1 146.83 153.07 1.91 o 3 7 1 81.10 87.12 10.79 o 4 7 1 72.90 76.16 2.57 o 5 7 1 892.34 861.31 31.78 o -3 8 1 763.40 764.89 58.49 o -2 8 1 331.54 321.96 20.36 o -1 8 1 3166.95 3073.09 214.85 o 0 8 1 3764.07 3734.98 220.90 o 1 8 1 450.09 432.13 30.56 o 2 8 1 39.84 46.49 5.86 o 3 8 1 28.57 27.47 2.64 o -2 -9 2 1585.43 1655.08 5.59 o -5 -8 2 1440.64 1539.64 26.20 o -4 -8 2 105.14 107.96 7.66 o -3 -8 2 1237.47 1215.82 99.16 o -2 -8 2 1513.30 1607.29 5.27 o -1 -8 2 84.35 89.34 4.81 o 0 -8 2 0.56 6.25 4.66 o 1 -8 2 14.76 24.69 7.44 o 2 -8 2 1274.91 1212.24 99.87 o -6 -7 2 1537.29 1529.19 71.06 o -5 -7 2 21.10 43.76 13.17 o -4 -7 2 5693.36 5996.54 129.73 o -3 -7 2 913.62 951.49 4.37 o -2 -7 2 378.86 393.06 2.31 o -1 -7 2 1077.93 1041.27 71.38 o 0 -7 2 111.34 115.55 22.29 o 1 -7 2 3808.99 3805.07 244.93 o 2 -7 2 1104.86 1098.09 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1464.97 1371.70 82.47 o 5 -4 2 1633.11 1617.54 103.67 o -1 -3 2 89.12 97.42 3.95 o 0 -3 2 262.28 292.85 6.59 o 2 -3 2 159.66 170.25 14.04 o 3 -3 2 1971.28 1910.42 108.04 o 4 -3 2 3664.99 3636.18 225.05 o 5 -3 2 135.00 130.97 11.58 o 6 -3 2 105.09 113.06 13.43 o -3 -2 2 1338.73 1297.62 10.67 o -2 -2 2 500.06 613.32 9.63 o -1 -2 2 1639.33 1558.69 6.78 o 1 -2 2 674.55 684.50 25.46 o 3 -2 2 895.91 871.67 67.21 o 4 -2 2 1772.40 1765.88 161.02 o 5 -2 2 574.35 555.38 45.41 o 6 -2 2 19.94 30.46 5.81 o -2 -1 2 2126.02 2172.64 11.00 o -1 -1 2 7314.64 6996.93 25.27 o 0 -1 2 4261.50 3968.83 121.97 o 2 -1 2 515.63 504.73 26.69 o 3 -1 2 584.26 609.03 40.08 o 4 -1 2 168.30 183.40 22.93 o 5 -1 2 562.84 586.86 47.27 o 6 -1 2 3467.25 3667.94 447.01 o -5 0 2 433.42 451.41 5.64 o -4 0 2 18.83 38.47 9.14 o -2 0 2 2317.41 2361.68 12.85 o 1 0 2 886.17 972.21 35.02 o 2 0 2 2446.33 2428.96 146.30 o 3 0 2 1274.62 1209.68 98.78 o 4 0 2 2178.34 2134.69 212.33 o 5 0 2 4759.83 5089.85 608.27 o 6 0 2 125.78 133.64 2.90 o 7 0 2 136.32 153.11 19.25 o -8 1 2 25.75 135.46 59.15 o -7 1 2 908.32 937.63 28.62 o -6 1 2 378.19 380.52 6.11 o -5 1 2 470.75 499.30 5.83 o -3 1 2 1052.84 1097.35 9.36 o -1 1 2 52.60 117.48 29.46 o 0 1 2 3310.60 3346.22 27.37 o 1 1 2 2099.36 2073.67 40.42 o 2 1 2 156.16 180.47 4.11 o 4 1 2 3797.49 3697.82 303.12 o 5 1 2 1570.68 1563.33 121.12 o 6 1 2 2987.72 3093.68 205.80 o 7 1 2 0.36 8.31 3.21 o -8 2 2 1595.18 1482.83 6.23 o -7 2 2 166.34 165.15 5.27 o -6 2 2 1741.47 1795.10 8.18 o -5 2 2 1065.15 1095.27 5.87 o -4 2 2 916.13 886.01 4.97 o -1 2 2 1902.49 1935.65 6.61 o 0 2 2 869.52 925.64 10.37 o 1 2 2 2512.74 2533.56 5.49 o 3 2 2 558.86 565.22 2.98 o 4 2 2 2617.66 2629.25 150.37 o 5 2 2 111.87 119.79 6.68 o 6 2 2 40.13 43.45 2.89 o 7 2 2 2711.32 2606.36 45.33 o -7 3 2 638.92 643.32 5.74 o -6 3 2 893.48 943.36 5.20 o -5 3 2 4840.53 4996.78 10.90 o -3 3 2 745.53 742.79 3.80 o -2 3 2 1405.79 1370.28 17.92 o -1 3 2 1511.63 1440.43 15.65 o 2 3 2 404.42 405.81 12.17 o 3 3 2 2371.44 2377.68 15.81 o 4 3 2 2204.74 2159.34 69.44 o 5 3 2 90.97 113.92 8.37 o 6 3 2 550.76 529.61 3.24 o -7 4 2 11.31 19.03 3.56 o -6 4 2 5003.52 5472.28 11.28 o -5 4 2 271.33 295.50 3.18 o -4 4 2 109.21 120.82 2.92 o -3 4 2 512.36 502.49 16.16 o -2 4 2 137.46 136.21 1.73 o -1 4 2 3725.05 3476.55 29.38 o 1 4 2 2809.28 2768.35 6.59 o 3 4 2 984.74 975.37 8.80 o 4 4 2 316.47 313.58 2.52 o 5 4 2 2317.09 2296.13 40.50 o 6 4 2 711.02 673.99 5.10 o -6 5 2 792.72 803.86 5.20 o -5 5 2 592.93 602.29 3.85 o -4 5 2 47.06 51.75 2.48 o -3 5 2 397.11 402.13 3.40 o -2 5 2 10032.64 9914.73 12.74 o -1 5 2 89.62 119.68 1.72 o 0 5 2 3190.24 3033.25 14.85 o 1 5 2 494.38 479.30 2.42 o 2 5 2 394.15 370.08 3.64 o 3 5 2 2330.95 2441.79 36.65 o 4 5 2 1080.55 1083.82 24.56 o 5 5 2 2623.44 2726.21 51.84 o 6 5 2 3186.52 3336.81 272.31 o -5 6 2 3.06 5.06 4.38 o -4 6 2 1327.80 1339.51 33.63 o -3 6 2 3524.23 3467.71 7.10 o -2 6 2 221.67 207.66 12.13 o -1 6 2 4015.43 3812.98 27.14 o 0 6 2 2161.85 2058.10 22.44 o 1 6 2 32.91 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