#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/53/2235324.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_2235324_Fobs loop_ _publ_author_name 'Sikorska, Ma\/lgorzata' 'Gazda, Maria' 'Chojnacki, Jaroslaw' _publ_section_title ; Nickel alendronate ; _journal_coeditor_code ZJ2074 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m820 _journal_page_last m821 _journal_volume 68 _journal_year 2012 _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 109.667 _cell_angle_gamma 90.000 _cell_length_a 12.5042 _cell_length_b 13.5214 _cell_length_c 12.4538 _exptl_crystal_F_000 1224.00 _reflns_d_resolution_high 0.8379 _[local]_cod_data_source_file zj2074Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sikor7k in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 203.29 _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 2 0 0 12744.00 14829.22 60.96 o 3 0 0 1188.98 1356.97 18.72 o 4 0 0 244.64 222.11 5.56 o 5 0 0 3406.73 2943.93 26.75 o 6 0 0 346.58 271.96 7.09 o 7 0 0 1439.24 1146.05 12.78 o 8 0 0 6289.16 6974.22 55.87 o 9 0 0 1655.72 1557.28 18.73 o 10 0 0 1173.41 1338.01 25.30 o 11 0 0 31.37 26.76 9.38 o 12 0 0 91.27 68.32 17.45 o 13 0 0 2766.18 2760.14 179.36 o 14 0 0 1144.77 1031.33 91.26 o 1 1 0 3041.68 3499.97 19.97 o 2 1 0 746.83 966.08 5.81 o 3 1 0 2877.55 3369.54 26.72 o 4 1 0 579.21 701.57 5.54 o 5 1 0 176.09 276.24 4.40 o 6 1 0 908.62 916.02 11.55 o 7 1 0 12488.42 12810.54 106.31 o 8 1 0 27.30 29.52 4.67 o 9 1 0 4.78 10.30 5.06 o 10 1 0 2682.94 2355.69 39.83 o 11 1 0 1.21 26.45 7.99 o 12 1 0 2643.42 2488.68 73.20 o 13 1 0 93.68 89.67 13.67 o 14 1 0 29.34 26.13 13.16 o 0 2 0 1510.43 1266.12 18.86 o 1 2 0 6482.87 8120.48 31.49 o 2 2 0 5670.12 5949.14 32.31 o 3 2 0 11518.08 11229.20 70.65 o 4 2 0 2582.21 2071.07 11.14 o 5 2 0 565.43 453.22 4.62 o 6 2 0 1086.52 1091.54 7.45 o 7 2 0 2404.39 2282.51 18.15 o 8 2 0 6702.20 6705.57 42.83 o 9 2 0 79.89 84.16 5.38 o 10 2 0 608.35 490.48 10.90 o 11 2 0 190.42 143.45 9.62 o 12 2 0 585.45 624.13 31.88 o 13 2 0 3245.93 3428.49 61.73 o 1 3 0 14967.34 15957.58 56.14 o 2 3 0 4676.78 4352.64 13.14 o 3 3 0 694.94 727.88 9.87 o 4 3 0 3408.72 3351.55 14.42 o 5 3 0 1020.08 956.40 12.86 o 6 3 0 1162.37 1082.65 44.86 o 7 3 0 853.68 815.02 22.75 o 8 3 0 1469.14 1261.07 32.31 o 9 3 0 127.30 102.96 8.06 o 10 3 0 133.92 161.43 9.20 o 11 3 0 41.32 29.13 8.35 o 12 3 0 2174.36 2110.55 38.34 o 13 3 0 1097.18 1113.77 37.78 o 1 4 0 24335.77 26332.09 152.57 o 2 4 0 12192.79 13028.28 54.43 o 3 4 0 495.95 344.38 4.82 o 4 4 0 123.54 109.42 5.56 o 5 4 0 4778.91 4420.10 28.79 o 6 4 0 6197.82 5571.96 54.58 o 7 4 0 142.36 182.68 8.80 o 8 4 0 203.74 208.67 7.49 o 9 4 0 20.80 28.23 6.64 o 10 4 0 187.17 150.52 8.50 o 11 4 0 1429.82 1567.90 21.14 o 12 4 0 114.01 87.70 10.29 o 13 4 0 34.32 33.07 10.87 o 1 5 0 5941.46 5693.49 39.11 o 2 5 0 18068.31 20443.43 77.84 o 3 5 0 2043.59 1889.21 12.73 o 4 5 0 7339.52 8210.65 46.77 o 5 5 0 0.99 9.34 4.49 o 6 5 0 6440.71 6178.76 37.82 o 7 5 0 1608.12 1392.13 14.00 o 8 5 0 44.11 41.27 6.78 o 9 5 0 10.23 22.99 6.70 o 10 5 0 431.61 434.11 13.78 o 11 5 0 3333.42 3399.52 39.74 o 12 5 0 1250.50 1273.40 45.55 o 13 5 0 96.39 122.52 14.12 o 0 6 0 4153.94 4067.96 35.53 o 1 6 0 222.31 232.54 6.38 o 2 6 0 372.68 232.31 4.12 o 3 6 0 610.85 531.80 5.70 o 4 6 0 1729.52 1522.60 26.04 o 5 6 0 1703.56 1594.71 18.04 o 6 6 0 122.63 165.75 6.62 o 7 6 0 41.91 23.77 6.05 o 8 6 0 790.14 913.99 21.51 o 9 6 0 4659.99 4790.26 28.36 o 10 6 0 0.22 10.59 10.90 o 11 6 0 898.29 669.66 19.86 o 12 6 0 8.44 0.69 12.22 o 13 6 0 375.18 285.08 17.10 o 1 7 0 940.59 859.41 8.53 o 2 7 0 192.45 170.46 4.62 o 3 7 0 2790.55 3330.58 23.98 o 4 7 0 10192.36 11046.99 88.15 o 5 7 0 1174.38 1205.87 13.00 o 6 7 0 40.97 40.84 5.65 o 7 7 0 137.09 90.05 6.84 o 8 7 0 98.96 79.31 8.76 o 9 7 0 1219.49 1152.99 24.26 o 10 7 0 1082.96 971.06 21.91 o 11 7 0 3376.57 3419.32 76.11 o 12 7 0 4.79 -0.15 12.58 o 0 8 0 137.65 183.12 10.60 o 1 8 0 8490.71 8731.15 37.15 o 2 8 0 4044.37 4173.82 31.42 o 3 8 0 5.01 20.82 4.12 o 4 8 0 888.32 929.88 12.53 o 5 8 0 128.58 186.73 7.37 o 6 8 0 71.51 46.79 6.05 o 7 8 0 2134.99 1935.14 19.91 o 8 8 0 3.64 16.24 10.88 o 9 8 0 267.39 229.50 14.51 o 10 8 0 834.45 848.39 24.14 o 11 8 0 632.01 562.49 29.50 o 12 8 0 1210.44 1316.21 27.95 o 1 9 0 3602.98 3836.46 20.78 o 2 9 0 2.57 9.74 4.75 o 3 9 0 1102.58 906.12 15.89 o 4 9 0 3852.82 3767.07 16.51 o 5 9 0 1750.52 1648.59 25.44 o 6 9 0 73.48 72.00 10.64 o 7 9 0 86.19 96.18 12.20 o 8 9 0 97.39 69.90 12.11 o 9 9 0 1366.16 1317.27 25.37 o 10 9 0 29.48 18.45 12.55 o 11 9 0 409.05 391.69 19.01 o 0 10 0 1868.23 1695.29 23.67 o 1 10 0 4169.59 4330.36 21.38 o 2 10 0 7452.94 7304.52 35.16 o 3 10 0 3143.78 3018.55 26.14 o 4 10 0 378.84 358.13 12.01 o 5 10 0 38.13 17.65 10.20 o 6 10 0 2207.57 2016.51 27.67 o 7 10 0 1348.22 1349.30 24.43 o 8 10 0 578.01 596.94 23.85 o 9 10 0 2.25 10.08 12.84 o 10 10 0 756.26 785.85 23.05 o 11 10 0 2426.54 2833.73 39.00 o 1 11 0 0.42 27.12 6.28 o 2 11 0 42.38 47.47 5.79 o 3 11 0 120.15 73.74 6.63 o 4 11 0 83.76 47.34 11.39 o 5 11 0 257.63 216.05 14.02 o 6 11 0 1718.75 1796.93 27.72 o 7 11 0 443.87 431.08 17.79 o 8 11 0 327.12 258.69 20.20 o 9 11 0 316.42 278.94 17.55 o 10 11 0 410.60 467.03 22.11 o 0 12 0 3040.28 2728.58 28.43 o 1 12 0 935.95 1010.10 17.44 o 2 12 0 693.86 700.69 21.12 o 3 12 0 882.17 826.96 21.58 o 4 12 0 117.35 136.87 13.09 o 5 12 0 1851.49 2121.64 29.91 o 6 12 0 332.75 351.67 17.46 o 7 12 0 213.20 193.89 15.79 o 8 12 0 996.56 1059.46 31.82 o 9 12 0 178.91 179.41 20.29 o 1 13 0 255.16 248.94 16.61 o 2 13 0 1071.08 1124.34 21.88 o 3 13 0 580.57 684.33 22.43 o 4 13 0 217.81 251.48 15.70 o 5 13 0 154.74 136.07 15.51 o 6 13 0 521.36 558.31 19.85 o 7 13 0 3.66 14.99 14.46 o 8 13 0 18.06 41.07 15.18 o 0 14 0 2196.44 2271.39 47.51 o 1 14 0 777.60 777.96 23.13 o 2 14 0 40.94 30.05 11.66 o 3 14 0 3434.42 3670.85 61.56 o 4 14 0 627.08 614.30 28.70 o 5 14 0 515.34 462.90 24.38 o 6 14 0 378.68 435.75 19.60 o 1 15 0 1323.49 1264.54 74.13 o 2 15 0 173.14 177.80 12.69 o 3 15 0 275.45 252.18 16.43 o 4 15 0 3319.66 3561.53 64.82 o 5 15 0 234.70 265.59 18.42 o 0 16 0 740.10 754.91 107.45 o 1 16 0 1578.25 1643.55 57.19 o -14 1 1 381.83 369.21 17.71 o -13 1 1 2530.36 2640.78 48.33 o -12 1 1 201.82 212.74 11.33 o -11 1 1 196.82 182.53 12.47 o -10 1 1 16220.34 17253.46 84.64 o -9 1 1 2828.05 2774.52 15.70 o -8 1 1 689.32 691.41 10.43 o -7 1 1 2076.27 2114.44 11.50 o -6 1 1 24.22 59.41 3.68 o -5 1 1 1374.73 819.41 8.13 o -4 1 1 3417.54 2938.56 20.78 o -3 1 1 3510.34 3215.55 16.59 o -2 1 1 11236.54 12332.59 36.94 o -1 1 1 6511.08 9474.28 123.46 o 1 1 1 335.11 493.46 3.06 o 2 1 1 1164.41 863.86 4.86 o 3 1 1 32930.22 40837.75 230.14 o 4 1 1 296.97 429.75 6.22 o 5 1 1 2623.94 2587.17 13.10 o 6 1 1 460.17 355.54 6.56 o 7 1 1 896.66 796.77 12.81 o 8 1 1 7457.27 7830.69 35.30 o 9 1 1 156.61 140.38 6.64 o 10 1 1 88.56 113.43 8.90 o 11 1 1 99.82 103.08 9.65 o 12 1 1 709.37 698.74 20.55 o 13 1 1 1956.35 2063.60 53.78 o -14 2 1 745.38 734.31 23.29 o -13 2 1 13.81 31.87 10.78 o -12 2 1 3226.61 3303.12 31.81 o -11 2 1 274.84 237.48 13.17 o -10 2 1 4711.51 4656.37 36.84 o -9 2 1 898.26 923.03 10.62 o -8 2 1 4651.73 5015.26 20.42 o -7 2 1 2069.60 2151.95 16.61 o -6 2 1 4771.36 4853.30 49.23 o -5 2 1 454.54 357.03 6.71 o -4 2 1 2663.74 2723.14 21.84 o -3 2 1 3064.12 3552.26 19.13 o -2 2 1 2137.56 2099.55 9.95 o -1 2 1 333.30 285.96 2.91 o 0 2 1 3501.72 3990.51 19.43 o 1 2 1 2890.04 3627.46 20.23 o 2 2 1 32109.04 38392.96 128.37 o 3 2 1 1590.33 1775.76 9.88 o 4 2 1 25.11 24.93 2.69 o 5 2 1 435.51 425.56 6.26 o 6 2 1 2303.66 2435.25 11.34 o 7 2 1 4502.15 4128.37 18.48 o 8 2 1 1921.27 2180.67 14.92 o 9 2 1 1558.53 1460.16 17.91 o 10 2 1 471.06 494.37 12.31 o 11 2 1 1.05 -0.60 8.24 o 12 2 1 491.55 469.92 17.88 o 13 2 1 522.72 504.28 31.45 o -14 3 1 2.90 -1.45 12.76 o -13 3 1 199.38 174.27 11.12 o -12 3 1 129.35 80.68 8.20 o -11 3 1 787.69 845.15 12.86 o -10 3 1 562.25 527.67 10.45 o -9 3 1 660.85 527.14 15.92 o -8 3 1 4202.56 4330.96 36.45 o -7 3 1 390.78 283.62 9.86 o -6 3 1 1094.79 1004.20 22.13 o -5 3 1 478.43 311.43 12.13 o -4 3 1 3353.62 3213.63 20.63 o -3 3 1 8275.12 7914.85 31.94 o -2 3 1 7997.09 7458.14 27.45 o -1 3 1 38.37 6.10 2.34 o 0 3 1 62.04 283.94 2.96 o 1 3 1 8339.19 10750.01 58.60 o 2 3 1 10653.58 12130.19 23.17 o 3 3 1 1445.88 1123.12 7.38 o 4 3 1 635.15 731.75 14.23 o 5 3 1 8044.02 8905.60 42.33 o 6 3 1 1933.52 1892.64 14.75 o 7 3 1 407.01 392.94 8.74 o 8 3 1 731.64 713.82 23.12 o 9 3 1 985.18 917.82 15.87 o 10 3 1 6.35 9.81 8.37 o 11 3 1 351.36 332.02 14.71 o 12 3 1 118.62 78.12 10.88 o 13 3 1 171.64 182.86 25.91 o -13 4 1 75.58 64.20 9.99 o -12 4 1 1738.59 1729.90 34.25 o -11 4 1 552.38 511.22 14.73 o -10 4 1 366.18 330.93 12.14 o -9 4 1 655.85 612.68 14.17 o -8 4 1 2661.27 2716.16 18.37 o -7 4 1 2504.40 2549.64 26.93 o -6 4 1 5593.81 6103.57 45.24 o -5 4 1 36.60 26.88 4.96 o -4 4 1 554.95 385.59 9.64 o -3 4 1 5205.54 4708.41 23.80 o -2 4 1 1146.73 748.81 5.27 o -1 4 1 3789.82 4441.97 27.46 o 0 4 1 1.72 18.92 3.50 o 1 4 1 30295.38 34744.98 114.34 o 2 4 1 10394.46 9856.06 170.48 o 3 4 1 1909.01 1698.96 21.38 o 4 4 1 19644.06 22026.22 64.85 o 5 4 1 1888.81 1975.38 13.43 o 6 4 1 1180.26 1124.97 10.98 o 7 4 1 424.62 397.30 9.35 o 8 4 1 636.30 624.16 14.19 o 9 4 1 2202.69 2299.24 23.93 o 10 4 1 683.92 652.40 13.66 o 11 4 1 17.47 14.48 10.34 o 12 4 1 138.91 131.12 11.19 o 13 4 1 473.15 479.80 22.93 o -13 5 1 32.78 37.55 10.48 o -12 5 1 227.48 189.02 16.52 o -11 5 1 1262.50 1268.29 19.95 o -10 5 1 506.30 465.69 14.96 o -9 5 1 3925.44 4041.07 34.88 o -8 5 1 298.68 311.40 9.19 o -7 5 1 9.44 10.29 5.87 o -6 5 1 184.44 208.98 7.01 o -5 5 1 359.75 342.00 7.60 o -4 5 1 258.25 530.04 13.18 o -3 5 1 2202.47 2552.61 14.24 o -2 5 1 3717.18 3700.51 18.66 o -1 5 1 6012.79 7889.89 48.70 o 0 5 1 6143.38 5553.30 16.33 o 1 5 1 7556.62 7682.15 29.77 o 2 5 1 1122.54 925.68 13.97 o 3 5 1 938.36 726.74 5.24 o 4 5 1 678.33 729.86 9.14 o 5 5 1 1344.61 1293.02 15.53 o 6 5 1 609.45 515.86 11.18 o 7 5 1 944.21 989.62 13.69 o 8 5 1 4186.52 4243.67 26.92 o 9 5 1 105.31 114.06 8.76 o 10 5 1 1402.80 1466.79 28.50 o 11 5 1 1639.75 1504.26 38.94 o 12 5 1 98.11 131.38 12.65 o -13 6 1 0.62 -4.44 11.42 o -12 6 1 1458.30 1435.68 30.49 o -11 6 1 4645.57 4864.72 87.01 o -10 6 1 192.03 207.64 11.13 o -9 6 1 271.71 231.95 10.60 o -8 6 1 32.82 38.93 7.04 o -7 6 1 3639.06 3435.62 21.67 o -6 6 1 5668.99 5821.26 47.09 o -5 6 1 976.48 928.23 10.83 o -4 6 1 5611.17 6013.49 25.06 o -3 6 1 53.35 54.11 3.26 o -2 6 1 7936.54 7500.67 23.34 o -1 6 1 3499.60 3240.29 16.41 o 0 6 1 6158.59 6439.98 30.43 o 1 6 1 10679.71 11140.01 42.94 o 2 6 1 5731.36 6256.01 43.18 o 3 6 1 503.98 478.25 8.72 o 4 6 1 6849.81 6352.53 213.32 o 5 6 1 449.72 351.88 9.12 o 6 6 1 3328.48 3437.91 29.95 o 7 6 1 298.82 296.68 9.69 o 8 6 1 521.83 415.22 11.69 o 9 6 1 686.51 672.35 17.87 o 10 6 1 194.91 168.88 14.32 o 11 6 1 857.22 794.62 31.05 o 12 6 1 1712.16 1775.50 52.26 o -12 7 1 1392.55 1623.91 35.56 o -11 7 1 1186.77 1036.18 23.20 o -10 7 1 38.04 40.27 11.81 o -9 7 1 3.40 17.57 7.71 o -8 7 1 75.51 105.25 7.67 o -7 7 1 93.84 69.23 6.96 o -6 7 1 1071.03 1019.51 22.30 o -5 7 1 5171.69 4937.41 88.55 o -4 7 1 2504.25 2398.45 20.59 o -3 7 1 3962.27 3859.69 15.15 o -2 7 1 982.20 820.22 7.88 o -1 7 1 2320.01 2374.89 14.79 o 0 7 1 5365.31 5558.23 31.71 o 1 7 1 3685.71 3398.39 38.00 o 2 7 1 11.30 25.37 2.90 o 3 7 1 3.32 20.65 2.63 o 4 7 1 1017.20 788.31 7.93 o 5 7 1 1825.97 1667.05 12.33 o 6 7 1 39.41 29.70 5.05 o 7 7 1 133.79 83.66 7.99 o 8 7 1 529.63 495.21 25.15 o 9 7 1 1298.48 1226.74 34.82 o 10 7 1 641.86 562.72 18.74 o 11 7 1 46.55 67.49 18.19 o 12 7 1 0.42 5.35 13.30 o -12 8 1 222.20 248.27 17.09 o -11 8 1 819.15 743.13 21.55 o -10 8 1 1865.15 2015.16 30.03 o -9 8 1 2233.23 2336.61 57.58 o -8 8 1 4423.74 4465.34 49.22 o -7 8 1 1179.67 1186.12 26.96 o -6 8 1 345.90 309.60 8.81 o -5 8 1 8325.85 8193.80 65.61 o -4 8 1 5287.69 5175.10 30.01 o -3 8 1 2207.54 2124.45 12.41 o -2 8 1 197.37 191.10 5.53 o -1 8 1 7241.30 7481.99 46.10 o 0 8 1 210.35 230.61 6.26 o 1 8 1 2526.24 2505.74 21.77 o 2 8 1 484.15 390.37 9.84 o 3 8 1 832.25 644.77 16.59 o 4 8 1 4080.62 3964.82 45.56 o 5 8 1 1493.26 1469.07 24.41 o 6 8 1 79.87 76.75 10.65 o 7 8 1 20.19 14.56 10.51 o 8 8 1 257.13 212.64 14.54 o 9 8 1 6421.69 6782.05 63.08 o 10 8 1 112.95 81.91 13.40 o 11 8 1 250.72 249.47 17.58 o -11 9 1 2153.10 2215.71 33.91 o -10 9 1 191.17 193.27 15.59 o -9 9 1 1153.45 1222.06 40.02 o -8 9 1 4279.92 4367.38 52.59 o -7 9 1 749.17 637.77 16.38 o -6 9 1 251.32 243.25 10.61 o -5 9 1 2109.44 2048.88 24.68 o -4 9 1 515.10 576.75 15.18 o -3 9 1 11385.23 11415.59 33.70 o -2 9 1 7513.13 7461.50 30.73 o -1 9 1 406.63 308.58 8.40 o 0 9 1 422.45 499.00 9.48 o 1 9 1 8505.07 8926.24 31.31 o 2 9 1 17138.57 18101.07 128.22 o 3 9 1 770.84 817.55 14.42 o 4 9 1 1436.88 1388.82 23.49 o 5 9 1 17.26 19.47 10.32 o 6 9 1 766.50 769.46 18.44 o 7 9 1 3489.95 3464.05 35.55 o 8 9 1 345.35 351.18 16.36 o 9 9 1 375.17 391.73 25.00 o 10 9 1 756.27 711.55 26.24 o 11 9 1 111.91 103.29 15.93 o -11 10 1 187.78 220.69 17.47 o -10 10 1 6.80 14.98 13.92 o -9 10 1 379.08 329.61 17.23 o -8 10 1 307.54 270.01 16.15 o -7 10 1 94.14 84.37 12.66 o -6 10 1 1147.25 1088.61 35.10 o -5 10 1 893.16 874.76 28.60 o -4 10 1 651.44 660.69 18.31 o -3 10 1 140.34 149.57 6.16 o -2 10 1 1371.85 1297.97 15.33 o -1 10 1 2358.04 2455.39 18.54 o 0 10 1 714.50 691.11 12.25 o 1 10 1 198.71 213.73 7.96 o 2 10 1 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