#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016837.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_2016837_Fobs loop_ _publ_author_name 'Stojanovi\'c, Jovica' 'Dordevi\'c, Tamara' 'Karanovi\'c, Ljiljana' _publ_section_title ; Cd~2~Cu(PO~4~)~2~ ; _journal_coeditor_code KU3001 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i91 _journal_page_last i94 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.266 _cell_angle_beta 86.330 _cell_angle_gamma 69.924 _cell_length_a 4.7982 _cell_length_b 5.5801 _cell_length_c 6.7217 _exptl_crystal_F_000 219.00 _reflns_d_resolution_high 0.7502 _[local]_cod_data_source_file ku3001Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cd2Cu(PO4)2 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 116.38 _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 0 499.49 542.78 7.17 o 2 0 0 3646.20 3873.40 41.44 o 3 0 0 4787.13 4985.68 54.16 o 4 0 0 460.32 469.35 10.87 o 5 0 0 105.12 109.86 13.58 o 6 0 0 110.68 105.66 9.86 o -5 1 0 201.20 168.78 11.00 o -4 1 0 1667.24 1680.43 31.98 o -3 1 0 195.78 191.36 4.93 o -2 1 0 137.43 137.19 3.68 o -1 1 0 12315.01 12661.72 153.56 o 0 1 0 23.79 30.62 3.85 o 1 1 0 3949.51 3919.49 46.83 o 2 1 0 8939.69 8936.90 77.16 o 3 1 0 1190.98 1232.81 14.53 o 4 1 0 445.80 448.50 8.48 o 5 1 0 166.69 155.10 8.26 o 6 1 0 401.29 390.18 22.86 o -5 2 0 1024.64 1038.69 30.36 o -4 2 0 176.44 172.14 20.14 o -3 2 0 470.54 464.20 12.79 o -2 2 0 6914.30 7178.43 84.23 o -1 2 0 1252.38 1378.61 36.78 o 0 2 0 5262.41 5419.81 57.06 o 1 2 0 3797.06 3509.59 39.67 o 2 2 0 4175.80 4228.27 45.35 o 3 2 0 1032.06 1047.54 16.55 o 4 2 0 300.31 305.52 7.95 o 5 2 0 1264.93 1242.18 25.37 o 6 2 0 0.78 -0.86 6.19 o -4 3 0 76.36 81.60 8.83 o -3 3 0 3477.80 3458.23 58.33 o -2 3 0 23.25 28.11 4.81 o -1 3 0 2467.59 2616.11 35.94 o 0 3 0 4243.57 4189.47 99.90 o 1 3 0 3685.33 3752.64 43.57 o 2 3 0 846.60 820.46 15.87 o 3 3 0 121.52 115.24 3.35 o 4 3 0 1318.88 1267.19 20.58 o 5 3 0 14.98 10.79 5.17 o 6 3 0 5.16 -1.17 6.87 o -3 4 0 285.42 271.13 10.74 o -2 4 0 1070.98 1069.91 57.33 o -1 4 0 1612.92 1574.38 25.01 o 0 4 0 1694.42 1716.55 26.70 o 1 4 0 615.59 614.40 9.59 o 2 4 0 89.60 83.78 7.01 o 3 4 0 1839.82 1780.50 24.62 o 4 4 0 159.62 145.21 4.96 o 5 4 0 154.96 152.88 7.24 o 6 4 0 220.49 222.62 13.13 o -2 5 0 722.59 682.18 36.91 o -1 5 0 1944.01 1902.55 42.02 o 0 5 0 738.72 749.59 19.21 o 1 5 0 144.78 136.44 6.23 o 2 5 0 1367.32 1412.81 28.79 o 3 5 0 0.48 5.88 4.16 o 4 5 0 17.34 21.72 4.25 o 5 5 0 436.82 462.17 14.04 o -1 6 0 559.15 547.25 35.54 o 0 6 0 8.50 0.52 11.97 o 1 6 0 1314.94 1350.82 30.59 o 2 6 0 11.59 16.82 8.82 o 3 6 0 1.65 -1.45 6.02 o 4 6 0 141.78 141.57 23.08 o 5 6 0 341.04 341.48 14.63 o 1 7 0 0.75 27.88 14.67 o 2 7 0 124.29 134.74 19.46 o 3 7 0 392.32 403.71 18.24 o -4 -6 1 521.79 567.19 26.26 o -3 -6 1 118.51 106.10 8.36 o -2 -6 1 1921.32 2060.94 80.97 o -1 -6 1 399.46 386.00 18.66 o 0 -6 1 0.40 -12.44 12.44 o 1 -6 1 1132.49 1131.27 37.07 o -5 -5 1 312.66 270.61 26.03 o -4 -5 1 11.19 3.56 6.11 o -3 -5 1 3613.74 3767.48 52.26 o -2 -5 1 194.01 179.75 13.80 o -1 -5 1 541.63 482.74 14.94 o 0 -5 1 2246.90 2253.22 43.75 o 1 -5 1 238.96 190.00 12.22 o 2 -5 1 164.81 157.30 12.01 o -6 -4 1 197.49 220.85 11.47 o -5 -4 1 21.13 21.21 4.85 o -4 -4 1 2886.14 2951.45 38.18 o -3 -4 1 304.30 259.59 9.73 o -2 -4 1 501.82 499.76 8.49 o -1 -4 1 5073.11 5224.88 55.07 o 0 -4 1 445.42 438.17 11.20 o 1 -4 1 911.79 877.70 15.69 o 2 -4 1 275.86 247.11 11.51 o 3 -4 1 947.45 908.52 23.54 o -6 -3 1 1.14 3.49 9.73 o -5 -3 1 2402.38 2468.19 40.31 o -4 -3 1 6.60 4.61 3.62 o -3 -3 1 546.40 537.70 7.47 o -2 -3 1 2932.52 2924.29 32.82 o -1 -3 1 1249.83 1243.75 13.31 o 0 -3 1 500.91 474.76 7.51 o 1 -3 1 257.37 234.95 5.95 o 2 -3 1 2058.46 2023.36 34.76 o 3 -3 1 0.11 3.02 7.92 o 4 -3 1 238.63 255.64 18.10 o -6 -2 1 2140.21 2255.34 108.66 o -5 -2 1 43.42 54.66 6.33 o -4 -2 1 1335.09 1312.27 20.37 o -3 -2 1 5874.10 5943.57 57.79 o -2 -2 1 2524.96 2493.55 25.06 o -1 -2 1 1961.78 1932.16 19.80 o 0 -2 1 74.99 63.46 1.98 o 1 -2 1 4152.27 4279.38 85.75 o 2 -2 1 82.02 92.46 4.16 o 3 -2 1 289.88 278.30 10.56 o 4 -2 1 1240.04 1180.76 30.59 o 5 -2 1 283.88 272.05 19.91 o -6 -1 1 11.18 16.69 6.58 o -5 -1 1 677.24 648.01 16.76 o -4 -1 1 3519.94 3542.12 45.05 o -3 -1 1 765.42 759.33 14.05 o -2 -1 1 2073.89 2094.41 20.22 o -1 -1 1 2130.10 2188.33 37.93 o 0 -1 1 4539.48 4207.09 44.25 o 1 -1 1 414.16 454.20 7.25 o 2 -1 1 506.04 519.18 8.05 o 3 -1 1 816.88 794.75 16.99 o 4 -1 1 1393.15 1394.28 29.12 o 5 -1 1 365.63 323.01 36.89 o -5 0 1 1190.89 1210.20 25.87 o -4 0 1 2369.69 2384.75 31.86 o -3 0 1 1534.30 1538.06 17.17 o -2 0 1 240.17 222.53 3.92 o -1 0 1 6046.33 5950.74 62.14 o 1 0 1 209.00 209.57 3.67 o 2 0 1 2405.25 2373.54 28.23 o 3 0 1 2579.33 2672.90 33.04 o 4 0 1 995.71 944.81 19.42 o 5 0 1 47.77 33.95 10.07 o -5 1 1 1126.53 1120.03 24.13 o -4 1 1 1430.30 1433.95 22.55 o -3 1 1 129.59 131.52 3.84 o -2 1 1 7037.52 7175.36 74.65 o -1 1 1 0.30 4.94 1.09 o 0 1 1 171.89 173.95 2.56 o 1 1 1 2399.00 2354.34 25.77 o 2 1 1 1254.71 1195.16 14.30 o 3 1 1 215.14 197.68 5.21 o 4 1 1 262.51 233.64 10.86 o 5 1 1 2027.88 2041.20 44.92 o 6 1 1 200.85 181.47 11.31 o -5 2 1 258.92 247.40 14.72 o -4 2 1 28.65 19.42 3.85 o -3 2 1 2304.33 2296.44 43.61 o -2 2 1 60.97 64.82 3.85 o -1 2 1 850.52 930.15 11.67 o 0 2 1 2642.55 2682.68 30.26 o 1 2 1 5295.68 5345.36 63.10 o 2 2 1 724.90 724.68 10.07 o 3 2 1 1.11 11.67 2.50 o 4 2 1 3421.75 3504.37 53.11 o 5 2 1 21.88 20.22 5.27 o 6 2 1 154.81 147.94 10.75 o -4 3 1 1397.26 1495.67 35.50 o -3 3 1 44.80 45.89 7.92 o -2 3 1 201.17 209.01 7.36 o -1 3 1 1192.49 1252.01 17.94 o 0 3 1 2407.82 2435.65 32.60 o 1 3 1 1337.84 1358.59 16.75 o 2 3 1 281.05 296.57 5.74 o 3 3 1 6181.70 6326.25 68.04 o 4 3 1 279.93 254.72 8.25 o 5 3 1 360.36 368.53 21.28 o 6 3 1 1757.44 1822.91 41.27 o -3 4 1 75.20 70.84 6.70 o -2 4 1 339.84 343.63 12.22 o -1 4 1 1388.01 1378.49 41.27 o 0 4 1 1.93 8.94 5.88 o 1 4 1 66.63 71.42 3.80 o 2 4 1 3526.23 3467.07 58.33 o 3 4 1 1.25 6.91 4.30 o 4 4 1 480.83 478.72 10.14 o 5 4 1 2234.92 2245.39 41.72 o 6 4 1 153.14 147.92 24.66 o -2 5 1 521.64 496.05 16.96 o -1 5 1 83.65 83.59 7.34 o 0 5 1 79.68 85.17 8.37 o 1 5 1 3298.45 3273.07 75.98 o 2 5 1 141.66 122.36 7.02 o 3 5 1 1389.54 1374.39 24.27 o 4 5 1 2120.66 2122.45 34.83 o 5 5 1 494.80 495.71 11.56 o -1 6 1 10.16 17.27 7.47 o 0 6 1 996.91 1008.37 32.17 o 1 6 1 26.88 21.52 6.11 o 2 6 1 590.52 586.90 54.11 o 3 6 1 1488.03 1589.34 32.08 o 4 6 1 769.63 750.17 18.22 o 5 6 1 643.00 683.18 19.05 o 1 7 1 377.09 380.36 23.09 o 2 7 1 583.70 591.75 25.19 o 3 7 1 745.43 750.09 21.43 o -4 -6 2 377.86 361.02 23.76 o -3 -6 2 770.03 797.39 22.19 o -2 -6 2 12.46 11.60 7.03 o -1 -6 2 139.88 142.00 14.06 o 0 -6 2 640.68 623.26 26.13 o -5 -5 2 142.34 136.32 21.27 o -4 -5 2 693.34 742.83 29.66 o -3 -5 2 0.03 -2.97 16.74 o -2 -5 2 65.23 53.49 8.04 o -1 -5 2 925.24 923.17 23.51 o 0 -5 2 691.69 666.20 23.58 o 1 -5 2 582.75 597.89 55.69 o 2 -5 2 110.36 86.11 12.63 o -5 -4 2 1263.69 1312.99 39.20 o -4 -4 2 3.36 10.15 4.24 o -3 -4 2 373.98 375.07 12.45 o -2 -4 2 1329.69 1334.60 18.85 o -1 -4 2 1122.12 1127.62 19.72 o 0 -4 2 751.05 782.83 24.01 o 1 -4 2 477.04 481.58 12.96 o 2 -4 2 1746.20 1817.51 40.37 o 3 -4 2 523.66 515.20 19.92 o -6 -3 2 526.04 540.60 16.42 o -5 -3 2 1.50 4.63 7.01 o -4 -3 2 103.26 96.60 7.92 o -3 -3 2 1167.16 1143.74 16.72 o -2 -3 2 2264.41 2223.24 23.46 o -1 -3 2 993.31 1000.76 12.27 o 0 -3 2 128.15 128.46 3.99 o 1 -3 2 3271.54 3356.31 40.28 o 2 -3 2 291.06 300.56 11.54 o 3 -3 2 0.01 6.44 11.31 o 4 -3 2 1307.63 1353.10 35.90 o -6 -2 2 12.57 9.76 6.36 o -5 -2 2 51.52 49.11 5.94 o -4 -2 2 412.71 418.49 8.16 o -3 -2 2 2269.02 2216.03 22.76 o -2 -2 2 857.53 835.78 9.77 o -1 -2 2 31.57 28.59 1.74 o 0 -2 2 10257.35 10311.04 151.89 o 1 -2 2 900.69 968.30 12.19 o 2 -2 2 519.53 505.00 11.15 o 3 -2 2 4117.41 4116.43 75.67 o 4 -2 2 10.23 -0.59 16.74 o -6 -1 2 52.81 55.64 9.28 o -5 -1 2 561.45 556.56 14.16 o -4 -1 2 1119.62 1102.06 14.70 o -3 -1 2 96.51 99.84 4.53 o -2 -1 2 2.14 3.71 1.81 o -1 -1 2 6223.00 5775.62 52.82 o 0 -1 2 319.51 323.37 4.24 o 1 -1 2 310.85 287.79 4.48 o 2 -1 2 8439.65 8721.92 94.98 o 3 -1 2 1.74 0.35 3.39 o 4 -1 2 806.08 803.51 19.74 o 5 -1 2 964.59 941.27 33.01 o -5 0 2 505.41 507.20 21.96 o -4 0 2 94.03 96.87 6.79 o -3 0 2 17.76 18.29 2.04 o -2 0 2 5779.38 5735.31 62.97 o -1 0 2 467.18 532.40 6.80 o 0 0 2 3077.31 3019.04 86.98 o 1 0 2 6983.52 6650.17 74.28 o 2 0 2 1293.47 1397.26 17.52 o 3 0 2 1691.46 1761.42 24.88 o 4 0 2 1405.17 1357.28 34.39 o 5 0 2 921.39 969.35 27.26 o -5 1 2 75.29 87.61 21.49 o -4 1 2 3.61 7.30 3.80 o -3 1 2 3271.95 3240.26 66.24 o -2 1 2 123.18 139.53 7.24 o -1 1 2 1126.52 1076.92 22.26 o 0 1 2 13545.03 12495.86 164.52 o 1 1 2 1643.84 1651.28 28.01 o 2 1 2 4464.71 4632.45 52.13 o 3 1 2 1743.71 1806.71 20.94 o 4 1 2 2297.31 2284.05 82.22 o 5 1 2 212.68 199.62 12.88 o 6 1 2 1.49 -0.08 13.81 o -5 2 2 31.46 28.05 14.03 o -4 2 2 1487.39 1493.66 30.06 o -3 2 2 110.25 105.57 6.36 o -2 2 2 597.48 611.81 8.55 o -1 2 2 4647.89 4738.85 72.16 o 0 2 2 613.21 545.35 7.61 o 1 2 2 2178.28 2085.21 23.68 o 2 2 2 2420.23 2392.37 31.43 o 3 2 2 3524.73 3595.51 40.52 o 4 2 2 173.41 177.17 6.79 o 5 2 2 69.23 62.23 10.63 o 6 2 2 630.54 638.18 22.39 o -4 3 2 116.96 113.86 10.96 o -3 3 2 1372.48 1407.78 28.85 o -2 3 2 3039.48 2984.50 145.34 o -1 3 2 2654.21 2802.06 33.67 o 0 3 2 3836.96 3972.82 42.80 o 1 3 2 1574.21 1588.86 19.79 o 2 3 2 4532.44 4549.87 49.81 o 3 3 2 433.10 426.77 10.87 o 4 3 2 9.69 9.89 4.18 o 5 3 2 1221.99 1224.71 25.35 o 6 3 2 281.89 283.74 12.49 o -3 4 2 990.72 1009.12 41.63 o -2 4 2 1197.33 1193.99 31.57 o -1 4 2 2551.39 2595.62 33.84 o 0 4 2 1060.89 1032.72 16.52 o 1 4 2 5217.58 5304.67 112.27 o 2 4 2 625.33 595.07 10.12 o 3 4 2 8.91 11.58 3.01 o 4 4 2 979.62 977.10 17.20 o 5 4 2 309.21 296.92 11.75 o 6 4 2 9.59 14.69 8.03 o -2 5 2 639.83 645.39 17.15 o -1 5 2 47.17 41.80 5.88 o 0 5 2 3665.34 3709.60 51.44 o 1 5 2 421.63 403.98 21.96 o 2 5 2 214.70 207.90 22.86 o 3 5 2 2118.82 2098.07 34.19 o 4 5 2 432.82 398.20 12.45 o 5 5 2 128.37 128.19 9.28 o -1 6 2 2274.96 2346.98 46.45 o 0 6 2 92.38 85.28 7.19 o 1 6 2 235.07 220.94 11.33 o 2 6 2 1551.04 1539.95 34.93 o 3 6 2 183.64 188.74 7.72 o 4 6 2 125.86 128.33 7.92 o 5 6 2 105.47 104.59 8.15 o 1 7 2 789.24 815.79 31.70 o 2 7 2 478.80 483.05 18.24 o 3 7 2 88.64 90.77 8.62 o 4 7 2 0.78 -0.83 7.83 o -2 -6 3 38.75 45.38 13.57 o -4 -5 3 23.55 24.36 6.61 o -3 -5 3 96.31 104.52 13.12 o -2 -5 3 1391.27 1402.83 29.95 o -1 -5 3 24.26 25.82 6.61 o 0 -5 3 186.15 195.19 11.13 o 1 -5 3 742.73 778.73 55.93 o -5 -4 3 21.92 23.80 7.47 o -4 -4 3 239.37 245.73 14.94 o -3 -4 3 2643.72 2760.96 38.63 o -2 -4 3 117.80 120.18 3.80 o -1 -4 3 846.46 825.48 12.97 o 0 -4 3 951.05 935.33 22.73 o 1 -4 3 988.97 1057.19 26.58 o 2 -4 3 133.61 135.19 11.76 o -5 -3 3 246.34 251.10 15.61 o -4 -3 3 2170.55 2176.11 36.42 o -3 -3 3 29.13 27.92 3.26 o -2 -3 3 865.58 876.56 11.69 o -1 -3 3 3048.04 3058.77 66.43 o 0 -3 3 1031.21 1032.28 32.64 o 1 -3 3 448.34 404.12 33.28 o 2 -3 3 0.92 -0.91 9.73 o 3 -3 3 1030.12 1022.77 28.95 o -5 -2 3 1216.31 1205.23 25.90 o -4 -2 3 775.12 757.28 20.16 o -3 -2 3 1341.62 1347.02 16.27 o -2 -2 3 1565.34 1585.42 17.15 o -1 -2 3 2211.49 2152.06 57.29 o 0 -2 3 569.75 591.07 8.38 o 1 -2 3 57.45 53.66 7.24 o 2 -2 3 1839.83 1910.44 97.35 o 3 -2 3 344.34 340.40 11.64 o 4 -2 3 533.58 552.13 46.18 o -5 -1 3 496.49 478.26 13.32 o -4 -1 3 1630.57 1669.07 23.73 o -3 -1 3 1590.39 1587.14 19.73 o -2 -1 3 5476.08 5518.86 113.60 o -1 -1 3 2259.13 2295.67 23.33 o 0 -1 3 1.26 2.71 1.28 o 1 -1 3 4464.84 4410.31 42.84 o 2 -1 3 264.45 262.73 6.34 o 3 -1 3 293.92 273.11 10.18 o 4 -1 3 253.33 257.34 13.13 o 5 -1 3 1081.28 1084.54 77.25 o -5 0 3 372.75 355.29 23.77 o -4 0 3 488.90 469.41 10.51 o -3 0 3 2379.46 2394.61 30.90 o -2 0 3 887.34 918.57 10.31 o -1 0 3 15.22 15.90 2.17 o 0 0 3 7582.00 7474.20 192.46 o 1 0 3 837.91 833.97 13.15 o 2 0 3 1116.30 1153.17 17.24 o 3 0 3 151.81 152.61 5.00 o 4 0 3 2297.81 2339.02 40.88 o 5 0 3 14.03 9.56 8.80 o -5 1 3 123.91 123.77 12.67 o -4 1 3 2348.43 2427.20 38.37 o -3 1 3 247.83 263.27 6.79 o -2 1 3 235.29 248.39 4.77 o -1 1 3 5090.90 5182.05 56.67 o 0 1 3 1368.68 1364.88 42.49 o 1 1 3 2443.43 2563.49 33.87 o 2 1 3 971.69 984.09 14.27 o 3 1 3 4709.94 4821.48 61.04 o 4 1 3 321.26 295.77 13.56 o 5 1 3 199.54 243.12 22.40 o -5 2 3 1259.37 1279.01 35.53 o -4 2 3 510.74 476.59 13.47 o -3 2 3 23.83 34.99 5.00 o -2 2 3 3198.32 3316.52 66.25 o -1 2 3 953.00 968.25 11.49 o 0 2 3 686.94 696.17 18.13 o 1 2 3 37.05 31.03 8.82 o 2 2 3 4704.70 4740.76 53.59 o 3 2 3 4.07 5.43 4.52 o 4 2 3 222.17 210.14 7.50 o 5 2 3 1871.26 1962.56 42.54 o 6 2 3 30.89 13.05 10.20 o -4 3 3 64.72 58.57 11.23 o -3 3 3 1813.94 1838.36 45.87 o -2 3 3 246.90 252.25 12.22 o -1 3 3 552.87 585.78 7.84 o 0 3 3 62.01 53.17 2.56 o 1 3 3 6188.40 6346.43 70.91 o 2 3 3 73.42 67.23 2.71 o 3 3 3 1722.52 1635.86 28.37 o 4 3 3 2601.22 2599.53 41.18 o 5 3 3 470.32 483.60 26.71 o 6 3 3 527.30 526.80 20.60 o -3 4 3 175.04 184.13 13.48 o -2 4 3 346.07 353.28 11.15 o -1 4 3 319.39 297.76 7.03 o 0 4 3 1818.99 1848.17 22.91 o 1 4 3 3.29 8.07 2.67 o 2 4 3 450.75 442.89 9.09 o 3 4 3 2460.93 2431.02 37.27 o 4 4 3 637.90 614.41 12.55 o 5 4 3 854.52 885.47 49.15 o 6 4 3 556.51 573.84 19.01 o -2 5 3 55.07 43.47 8.15 o -1 5 3 1404.96 1411.19 24.46 o 0 5 3 101.07 92.82 6.79 o 1 5 3 417.17 394.30 10.77 o 2 5 3 835.67 814.24 24.24 o 3 5 3 1040.77 999.06 18.23 o 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