#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015254.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_2015254_Fobs loop_ _publ_author_name 'Djeghri, Assia' 'Balegroune, Fadila' 'Guehria Laidoudi, Achoura' 'Toupet, Loic' _publ_section_title ; Poly[tetraaquadi-\m~3~-malonato-cobalt(II)calcium(II)] ; _journal_coeditor_code HJ1082 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m126 _journal_page_last m128 _journal_volume 62 _journal_year 2006 _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 122.940 _cell_angle_gamma 90.000 _cell_length_a 13.8740 _cell_length_b 7.5310 _cell_length_c 13.6150 _exptl_crystal_F_000 764.00 _reflns_d_resolution_high 0.7836 _[local]_cod_data_source_file hj1082Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'E a66N' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.50 _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 35255.61 34242.67 337.20 o 4 0 0 444.78 493.62 10.59 o 6 0 0 17571.54 17716.80 159.59 o 8 0 0 7208.61 7390.27 70.64 o 10 0 0 2798.34 2837.31 39.39 o 12 0 0 2022.92 2053.31 38.45 o 14 0 0 938.01 870.47 31.88 o 1 1 0 7841.14 7794.51 54.87 o 3 1 0 879.60 981.53 13.11 o 5 1 0 16444.05 15999.63 139.35 o 7 1 0 1968.29 2026.01 27.08 o 9 1 0 1187.55 1186.78 25.28 o 11 1 0 143.14 134.86 13.33 o 13 1 0 582.96 591.13 23.92 o 0 2 0 17937.01 17401.83 105.56 o 2 2 0 1081.81 1032.44 13.29 o 4 2 0 643.79 624.33 12.73 o 6 2 0 5717.17 5686.84 55.01 o 8 2 0 3952.26 3925.88 41.39 o 10 2 0 2566.17 2529.15 38.34 o 12 2 0 2284.42 2387.40 41.88 o 14 2 0 1034.28 957.01 33.29 o 1 3 0 3239.80 2899.98 28.80 o 3 3 0 8909.63 9026.63 85.06 o 5 3 0 12116.08 11835.19 111.10 o 7 3 0 12324.19 12255.79 128.87 o 9 3 0 5302.14 5408.72 53.99 o 11 3 0 1887.47 1880.36 36.85 o 13 3 0 1541.22 1548.27 37.03 o 0 4 0 520.70 444.59 12.05 o 2 4 0 1965.91 2043.97 24.32 o 4 4 0 547.07 524.97 14.62 o 6 4 0 295.41 263.95 12.60 o 8 4 0 403.55 380.86 16.52 o 10 4 0 211.17 208.33 15.05 o 12 4 0 181.28 197.13 16.21 o 1 5 0 9872.59 9614.38 91.07 o 3 5 0 4634.94 4609.04 46.63 o 5 5 0 6309.85 6330.35 63.07 o 7 5 0 8212.96 8222.58 78.16 o 9 5 0 1906.16 1767.99 34.47 o 11 5 0 1208.68 1249.00 31.88 o 0 6 0 559.77 541.81 17.25 o 2 6 0 1040.10 977.27 22.64 o 4 6 0 2370.18 2373.90 34.85 o 6 6 0 2351.85 2431.31 37.54 o 8 6 0 155.40 178.04 14.43 o 10 6 0 338.47 310.18 18.72 o 1 7 0 862.30 885.38 22.52 o 3 7 0 336.11 332.70 16.03 o 5 7 0 337.21 339.06 17.07 o 7 7 0 115.14 134.62 13.88 o 9 7 0 13.38 0.00 28.74 o 0 8 0 7565.25 7605.25 72.87 o 2 8 0 5212.24 5221.79 58.43 o 4 8 0 2714.74 2710.69 43.66 o 6 8 0 1464.88 1459.66 33.66 o 8 8 0 1264.43 1219.61 36.47 o 1 9 0 206.11 249.00 17.49 o 3 9 0 610.70 631.69 25.88 o 5 9 0 558.99 579.18 25.94 o -15 1 1 182.95 179.15 19.82 o -13 1 1 2275.34 2346.70 42.31 o -11 1 1 616.58 583.53 19.94 o -9 1 1 20.65 14.49 21.65 o -7 1 1 1962.24 2008.09 26.04 o -5 1 1 2190.64 2267.87 22.69 o -3 1 1 6518.54 6681.87 54.67 o -1 1 1 3124.26 3383.99 28.78 o 1 1 1 44.46 52.17 4.28 o 3 1 1 87.59 96.34 6.18 o 5 1 1 2162.02 2144.85 24.82 o 7 1 1 191.29 154.75 11.32 o 9 1 1 317.09 318.82 15.84 o 11 1 1 140.09 125.69 14.19 o 13 1 1 1135.12 1146.76 32.43 o -14 2 1 22.62 8.26 13.03 o -12 2 1 1179.18 1163.69 29.62 o -10 2 1 2512.63 2384.25 36.38 o -8 2 1 53.34 37.74 9.30 o -6 2 1 3028.84 3240.15 33.00 o -4 2 1 29951.58 31314.98 181.07 o -2 2 1 2058.00 1959.36 19.21 o 0 2 1 1962.03 2176.26 14.80 o 2 2 1 55.17 60.86 5.44 o 4 2 1 9024.66 9079.98 88.22 o 6 2 1 1153.69 1185.67 21.49 o 8 2 1 717.21 721.21 20.38 o 10 2 1 3062.69 3053.27 43.74 o 12 2 1 954.72 941.96 29.12 o -13 3 1 531.49 498.69 22.88 o -11 3 1 22.14 9.91 11.13 o -9 3 1 26.63 6.97 22.38 o -7 3 1 98.00 73.82 8.87 o -5 3 1 487.43 526.19 13.52 o -3 3 1 3326.83 3582.05 36.95 o -1 3 1 4402.98 4388.40 46.48 o 1 3 1 10450.69 10546.60 105.23 o 3 3 1 6849.15 7388.94 69.21 o 5 3 1 705.79 696.13 16.71 o 7 3 1 2284.68 2332.34 33.01 o 9 3 1 764.83 793.93 22.94 o 11 3 1 0.79 -16.51 28.19 o 13 3 1 102.29 122.08 17.06 o -14 4 1 2.98 -20.73 32.41 o -12 4 1 579.82 581.84 23.25 o -10 4 1 28.57 31.80 10.76 o -8 4 1 446.85 487.75 17.80 o -6 4 1 24.35 11.07 19.82 o -4 4 1 114.34 147.77 9.24 o -2 4 1 711.09 720.05 14.93 o 0 4 1 83.55 98.55 8.13 o 2 4 1 2446.43 2541.13 27.82 o 4 4 1 181.29 194.82 10.64 o 6 4 1 72.73 56.39 9.97 o 8 4 1 772.63 781.33 22.88 o 10 4 1 139.11 140.12 14.80 o 12 4 1 178.64 157.25 17.49 o -13 5 1 100.03 95.04 16.27 o -11 5 1 23.85 10.15 25.63 o -9 5 1 80.60 115.17 11.13 o -7 5 1 285.67 272.87 15.23 o -5 5 1 224.14 226.20 13.15 o -3 5 1 113.13 107.10 9.72 o -1 5 1 2534.81 2396.73 29.23 o 1 5 1 4773.59 4736.66 46.09 o 3 5 1 4500.53 4542.54 44.78 o 5 5 1 2288.09 2219.37 33.26 o 7 5 1 6.17 2.08 9.85 o 9 5 1 4.39 2.51 11.25 o 11 5 1 286.11 280.20 18.23 o -12 6 1 289.10 260.69 20.37 o -10 6 1 765.49 849.30 26.86 o -8 6 1 1093.42 1017.94 26.74 o -6 6 1 4216.76 4040.93 46.65 o -4 6 1 1974.98 2087.01 32.45 o -2 6 1 1.06 19.02 8.26 o 0 6 1 144.22 143.54 12.72 o 2 6 1 153.06 174.87 12.36 o 4 6 1 904.11 936.95 23.31 o 6 6 1 577.38 528.51 20.00 o 8 6 1 122.34 138.65 14.19 o 10 6 1 746.25 775.32 29.43 o -9 7 1 373.06 329.45 18.96 o -7 7 1 323.04 389.76 17.68 o -5 7 1 1002.48 903.84 25.27 o -3 7 1 2256.43 2203.62 35.27 o -1 7 1 324.67 317.71 14.86 o 1 7 1 2.12 15.11 18.47 o 3 7 1 2752.04 2750.41 40.00 o 5 7 1 252.73 262.58 15.60 o 7 7 1 4.55 -16.82 25.01 o 9 7 1 1.23 -35.90 35.90 o -8 8 1 400.64 437.91 23.24 o -6 8 1 62.20 56.45 12.35 o -4 8 1 20.66 -9.42 28.26 o -2 8 1 142.69 162.32 14.13 o 0 8 1 32.14 19.31 41.47 o 2 8 1 134.43 133.82 13.76 o 4 8 1 1191.60 1182.43 30.11 o 6 8 1 160.73 141.16 16.09 o -5 9 1 339.58 413.00 22.08 o -3 9 1 562.65 612.90 26.06 o -1 9 1 167.94 148.20 16.27 o 1 9 1 68.40 76.39 13.21 o 3 9 1 100.25 92.29 14.92 o -14 0 2 119.06 146.79 14.56 o -12 0 2 1180.46 1193.60 27.42 o -10 0 2 282.25 298.75 15.05 o -8 0 2 37.07 68.01 7.89 o -6 0 2 6686.31 7157.68 77.02 o -4 0 2 37637.49 39959.07 418.24 o -2 0 2 3948.87 3807.56 31.74 o 0 0 2 2426.63 2660.28 17.70 o 2 0 2 3420.32 3321.43 33.58 o 4 0 2 215.78 245.12 9.36 o 6 0 2 590.08 663.70 16.77 o 8 0 2 447.73 436.06 17.25 o 10 0 2 3.79 -5.69 19.26 o 12 0 2 1950.87 1986.66 40.03 o -15 1 2 721.20 724.29 29.06 o -13 1 2 2776.50 2897.54 45.20 o -11 1 2 2237.98 2371.37 36.87 o -9 1 2 3215.84 3430.52 38.19 o -7 1 2 16529.31 16032.04 155.71 o -5 1 2 34635.34 35227.41 192.15 o -3 1 2 35725.15 36004.35 354.43 o -1 1 2 17041.47 17682.37 91.99 o 1 1 2 9285.07 9611.86 82.60 o 3 1 2 2447.06 2393.14 24.54 o 5 1 2 7909.49 7333.93 76.19 o 7 1 2 13674.72 13251.47 136.39 o 9 1 2 3657.77 3715.13 45.91 o 11 1 2 2000.74 1948.13 37.41 o 13 1 2 1935.74 1990.15 44.38 o -14 2 2 571.87 546.78 22.94 o -12 2 2 2160.83 2163.76 37.90 o -10 2 2 1588.87 1621.69 29.57 o -8 2 2 4455.09 4467.97 43.69 o -6 2 2 2804.57 2616.63 27.11 o -4 2 2 3814.58 4145.05 40.31 o -2 2 2 1206.54 1158.28 13.66 o 0 2 2 25622.66 25105.51 99.50 o 2 2 2 10551.33 10371.42 85.61 o 4 2 2 7857.42 7848.86 75.90 o 6 2 2 4611.07 4483.79 44.55 o 8 2 2 1066.91 1006.83 24.42 o 10 2 2 3020.92 3051.86 44.90 o 12 2 2 2626.56 2582.30 47.21 o -15 3 2 152.39 145.93 17.80 o -13 3 2 1694.09 1693.75 36.11 o -11 3 2 398.74 566.45 20.00 o -9 3 2 201.45 193.35 13.52 o -7 3 2 1584.37 1537.42 24.13 o -5 3 2 742.20 701.11 14.87 o -3 3 2 141.99 166.62 7.58 o -1 3 2 8019.84 8161.43 74.57 o 1 3 2 25.31 19.69 6.30 o 3 3 2 547.53 602.03 14.69 o 5 3 2 13131.92 13138.36 128.83 o 7 3 2 1153.31 1189.78 25.77 o 9 3 2 71.34 65.32 11.99 o 11 3 2 346.50 352.33 19.02 o -14 4 2 1606.38 1562.05 40.58 o -12 4 2 3516.30 3446.52 49.87 o -10 4 2 4277.93 4241.08 49.59 o -8 4 2 8269.96 8209.15 86.93 o -6 4 2 12773.75 12422.46 124.14 o -4 4 2 1923.05 1840.08 24.38 o -2 4 2 15713.74 15615.98 146.68 o 0 4 2 46934.97 47530.69 366.15 o 2 4 2 6968.12 6873.98 66.31 o 4 4 2 7560.29 7524.79 75.94 o 6 4 2 8726.78 8422.79 81.97 o 8 4 2 1515.52 1531.63 31.58 o 10 4 2 1198.33 1203.80 30.41 o 12 4 2 1224.14 1177.74 36.90 o -13 5 2 218.55 220.56 19.33 o -11 5 2 605.79 579.46 22.51 o -9 5 2 34.16 39.69 9.05 o -7 5 2 335.78 323.78 15.17 o -5 5 2 3818.34 3724.68 39.61 o -3 5 2 261.14 267.37 12.23 o -1 5 2 1233.37 1218.53 21.24 o 1 5 2 1071.29 1174.23 21.97 o 3 5 2 320.67 342.44 14.68 o 5 5 2 2019.88 1869.00 31.41 o 7 5 2 243.96 244.79 15.41 o 9 5 2 9.74 -26.67 28.99 o 11 5 2 53.25 53.64 15.53 o -12 6 2 136.68 126.67 16.33 o -10 6 2 1144.05 1156.71 30.47 o -8 6 2 2379.98 2309.71 37.78 o -6 6 2 2609.78 2440.66 36.38 o -4 6 2 28.02 27.64 9.79 o -2 6 2 317.41 319.06 14.62 o 0 6 2 9711.83 9611.25 65.29 o 2 6 2 2927.23 3031.22 38.54 o 4 6 2 182.19 203.62 13.64 o 6 6 2 1974.61 1881.26 35.08 o 8 6 2 3383.38 3264.01 49.50 o 10 6 2 1549.30 1443.46 40.27 o -11 7 2 796.05 833.99 30.59 o -9 7 2 981.06 951.01 28.33 o -7 7 2 2975.21 2946.86 44.22 o -5 7 2 3705.83 3566.73 45.90 o -3 7 2 2424.16 2460.05 37.11 o -1 7 2 3705.44 3754.38 44.98 o 1 7 2 2694.17 2687.32 39.20 o 3 7 2 1012.77 1050.34 26.31 o 5 7 2 2583.98 2673.03 42.56 o 7 7 2 3198.59 3123.31 49.80 o -8 8 2 213.35 195.23 17.19 o -6 8 2 817.51 747.58 25.64 o -4 8 2 619.10 638.74 23.43 o -2 8 2 812.23 806.51 24.35 o 0 8 2 64.84 76.42 18.90 o 2 8 2 174.68 175.29 14.19 o 4 8 2 3.37 -10.21 25.69 o 6 8 2 126.89 162.38 16.21 o -5 9 2 890.12 933.33 31.14 o -3 9 2 1911.81 1982.98 42.66 o -1 9 2 3961.74 3851.05 57.41 o 1 9 2 2331.75 2440.37 46.83 o 3 9 2 819.75 852.54 29.37 o -15 1 3 131.40 140.73 15.84 o -13 1 3 985.45 1004.86 27.11 o -11 1 3 21.53 2.39 24.65 o -9 1 3 446.70 467.46 15.60 o -7 1 3 775.21 760.27 15.85 o -5 1 3 108.10 116.40 6.73 o -3 1 3 15415.58 15913.19 103.99 o -1 1 3 4010.37 4126.28 42.58 o 1 1 3 212.73 219.75 8.26 o 3 1 3 8926.30 9158.69 89.32 o 5 1 3 7093.60 7281.57 72.21 o 7 1 3 264.38 291.59 14.25 o 9 1 3 120.51 108.38 12.17 o 11 1 3 9.34 13.76 27.52 o -14 2 3 6.95 23.73 10.64 o -12 2 3 1704.79 1780.88 33.97 o -10 2 3 654.41 652.40 19.09 o -8 2 3 978.89 1008.90 20.08 o -6 2 3 12752.27 13186.46 131.15 o -4 2 3 28013.13 29214.12 170.30 o -2 2 3 156.14 127.36 6.30 o 0 2 3 357.05 333.70 6.38 o 2 2 3 1728.45 1721.11 21.20 o 4 2 3 3008.59 2932.81 31.76 o 6 2 3 236.36 258.31 14.01 o 8 2 3 26.16 13.58 9.54 o 10 2 3 1147.05 1132.20 29.92 o 12 2 3 1187.63 1178.96 34.76 o -15 3 3 799.03 734.65 29.49 o -13 3 3 810.71 815.32 25.57 o -11 3 3 90.74 118.77 11.50 o -9 3 3 2226.92 2256.49 32.71 o -7 3 3 2887.66 2970.12 32.43 o -5 3 3 30.08 35.66 6.54 o -3 3 3 149.14 172.25 7.83 o -1 3 3 3660.69 4159.65 39.48 o 1 3 3 474.72 439.01 12.11 o 3 3 3 3882.20 3845.34 38.04 o 5 3 3 988.06 950.44 21.60 o 7 3 3 1105.55 1186.02 26.56 o 9 3 3 346.32 328.42 18.11 o 11 3 3 343.70 360.95 19.76 o -14 4 3 36.93 37.31 14.56 o -12 4 3 29.57 28.87 12.66 o -10 4 3 14.58 30.40 9.60 o -8 4 3 31.84 26.42 10.21 o -6 4 3 330.99 330.58 13.46 o -4 4 3 467.07 519.07 13.70 o -2 4 3 0.94 -16.88 16.88 o 0 4 3 618.79 659.98 10.84 o 2 4 3 0.41 1.65 16.57 o 4 4 3 4023.33 4086.40 41.95 o 6 4 3 0.20 9.91 21.53 o 8 4 3 913.16 908.26 25.64 o 10 4 3 37.26 41.04 14.31 o -13 5 3 519.58 524.61 25.20 o -11 5 3 1023.67 1007.05 28.15 o -9 5 3 1417.92 1409.33 29.20 o -7 5 3 224.36 228.21 13.70 o -5 5 3 359.30 372.30 14.31 o -3 5 3 87.13 106.18 9.24 o -1 5 3 67.12 68.74 8.01 o 1 5 3 203.91 224.36 12.48 o 3 5 3 847.69 925.52 22.09 o 5 5 3 513.10 557.19 19.27 o 7 5 3 166.70 126.12 14.25 o 9 5 3 967.57 915.09 28.39 o -12 6 3 301.69 281.06 20.25 o -10 6 3 174.29 180.55 14.86 o -8 6 3 154.68 173.46 13.09 o -6 6 3 1264.95 1182.37 25.64 o -4 6 3 2163.72 2156.02 32.15 o -2 6 3 4613.42 4527.29 45.20 o 0 6 3 2644.20 2554.35 24.80 o 2 6 3 210.94 240.50 13.27 o 4 6 3 373.47 389.84 17.49 o 6 6 3 52.49 53.03 11.19 o 8 6 3 45.16 18.04 30.46 o -11 7 3 602.29 582.38 26.00 o -9 7 3 7.81 10.09 24.04 o -7 7 3 141.24 135.23 13.33 o -5 7 3 982.71 969.00 25.33 o -3 7 3 2457.67 2338.88 36.50 o -1 7 3 187.50 193.77 12.97 o 1 7 3 1270.70 1276.81 27.91 o 3 7 3 769.61 811.09 24.47 o 5 7 3 87.01 99.45 12.42 o 7 7 3 871.10 931.37 30.90 o -8 8 3 99.85 128.62 15.11 o -6 8 3 51.22 56.88 12.35 o -4 8 3 1.27 -2.45 10.27 o -2 8 3 32.34 29.72 10.76 o 0 8 3 128.14 132.73 16.18 o 2 8 3 288.62 283.75 17.74 o 4 8 3 480.24 527.42 22.02 o 6 8 3 7.51 -31.01 31.01 o -5 9 3 336.06 343.64 21.47 o -3 9 3 169.08 175.48 16.70 o -1 9 3 28.17 54.43 11.80 o 1 9 3 48.30 71.68 13.58 o -16 0 4 2776.52 2710.35 52.42 o -14 0 4 2373.54 2470.93 42.19 o -12 0 4 2185.38 2232.48 35.88 o -10 0 4 12095.33 12274.06 115.64 o -8 0 4 62249.73 64391.43 330.49 o -6 0 4 35676.76 37007.68 212.92 o -4 0 4 8969.03 9490.37 87.38 o -2 0 4 6776.38 6581.79 58.27 o 0 0 4 46126.08 42508.70 144.21 o 2 0 4 5253.74 4501.62 43.91 o 4 0 4 10399.33 9734.91 91.41 o 6 0 4 6859.09 6968.13 67.34 o 8 0 4 3872.78 3963.30 48.24 o 10 0 4 5411.74 5495.41 62.98 o 12 0 4 1627.55 1663.83 42.11 o -15 1 4 192.57 181.59 16.51 o -13 1 4 1641.16 1665.21 33.61 o -11 1 4 832.96 774.91 21.97 o -9 1 4 34.81 28.13 8.56 o -7 1 4 3646.89 3640.90 36.33 o -5 1 4 3123.45 2940.26 29.41 o -3 1 4 333.70 327.85 8.51 o -1 1 4 7614.31 6956.06 63.01 o 1 1 4 2095.70 2181.60 22.87 o 3 1 4 12.69 40.61 7.22 o 5 1 4 7544.12 7613.88 78.59 o 7 1 4 1321.85 1363.02 27.79 o 9 1 4 215.27 207.04 15.72 o 11 1 4 251.26 252.73 18.29 o -16 2 4 246.55 254.14 21.10 o -14 2 4 499.72 485.04 21.59 o -12 2 4 1525.83 1498.98 30.97 o -10 2 4 532.59 534.83 17.99 o -8 2 4 2287.49 2222.30 28.55 o -6 2 4 7459.66 7433.29 69.73 o -4 2 4 37.39 58.71 5.75 o -2 2 4 5585.24 5361.61 50.93 o 0 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