#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:30:52 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181059 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/39/2213967.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_2213967_Fobs loop_ _publ_author_name 'Deng, Hong' 'Qiu, Yong-Cai' 'Li, Ying-Hua' 'Liu, Zhi-Hui' 'Zeng, Rong-Hua' _publ_section_title ; Bis(\m-3,5-dinitrosalicylato)hexaimidazoledicadmium(II) dihydrate ; _journal_coeditor_code SJ2305 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1596 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 63.967 _cell_angle_beta 73.013 _cell_angle_gamma 79.712 _cell_length_a 9.6267 _cell_length_b 10.5305 _cell_length_c 11.9560 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.7670 _cod_data_source_file sj2305Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.30 _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 5764.80 5213.60 350.76 o 2 0 0 112.38 123.19 5.07 o 3 0 0 7860.83 7880.20 71.67 o 4 0 0 2793.44 2718.79 30.57 o 5 0 0 12.41 6.13 2.37 o 6 0 0 2097.89 2087.26 25.23 o 7 0 0 1383.24 1340.59 23.34 o 8 0 0 68.77 66.14 6.89 o 9 0 0 483.66 519.34 13.24 o 10 0 0 1258.34 1234.20 22.53 o 11 0 0 117.24 117.98 8.51 o -11 1 0 268.11 281.25 14.39 o -10 1 0 362.00 369.50 12.58 o -9 1 0 31.31 30.85 5.69 o -8 1 0 1459.84 1361.71 27.63 o -7 1 0 1187.77 1202.58 19.15 o -6 1 0 2.35 -0.93 1.96 o -5 1 0 2591.84 2589.98 28.25 o -4 1 0 8532.32 8461.68 79.24 o -3 1 0 237.25 246.93 7.06 o -2 1 0 1.61 1.01 1.35 o -1 1 0 12526.26 12344.63 290.11 o 0 1 0 9095.99 9304.43 168.82 o 1 1 0 823.57 753.22 18.43 o 2 1 0 5.22 4.69 1.91 o 3 1 0 1891.84 1938.30 25.62 o 4 1 0 499.23 543.89 9.59 o 5 1 0 3603.14 3448.12 35.02 o 6 1 0 5227.55 5076.89 43.65 o 7 1 0 440.90 414.13 9.30 o 8 1 0 240.87 233.54 12.81 o 9 1 0 732.14 699.39 21.02 o 10 1 0 889.31 846.07 18.23 o 11 1 0 0.08 3.17 3.69 o 12 1 0 137.86 134.46 17.10 o -11 2 0 65.19 66.00 9.20 o -10 2 0 3.82 0.74 5.71 o -9 2 0 338.14 318.86 13.34 o -8 2 0 1085.67 1084.98 29.47 o -7 2 0 17.57 30.65 5.38 o -6 2 0 639.22 653.56 13.03 o -5 2 0 2129.27 2056.57 24.49 o -4 2 0 113.29 108.77 4.76 o -3 2 0 5120.47 5387.37 46.82 o -2 2 0 8206.00 8385.50 87.05 o -1 2 0 5364.71 5415.95 101.64 o 0 2 0 160.09 135.18 8.07 o 1 2 0 3944.83 4157.91 43.95 o 2 2 0 13363.97 13275.27 251.69 o 3 2 0 4737.47 4487.51 38.74 o 4 2 0 5466.79 5630.80 44.53 o 5 2 0 3669.61 3600.14 32.20 o 6 2 0 506.00 503.53 11.99 o 7 2 0 431.42 431.62 10.31 o 8 2 0 1186.44 1176.61 21.54 o 9 2 0 938.54 915.90 16.54 o 10 2 0 10.89 12.12 3.82 o 11 2 0 218.71 226.75 13.38 o -11 3 0 0.16 -6.17 6.17 o -10 3 0 537.94 515.03 42.81 o -9 3 0 889.54 828.97 24.19 o -8 3 0 212.17 221.57 9.70 o -7 3 0 465.71 455.73 12.03 o -6 3 0 2819.20 2874.14 33.15 o -5 3 0 510.67 497.63 10.91 o -4 3 0 673.81 686.25 11.05 o -3 3 0 6385.60 6518.10 56.42 o -2 3 0 8287.39 8330.31 89.13 o -1 3 0 2193.33 2325.67 39.70 o 0 3 0 9528.31 9366.61 117.66 o 1 3 0 3835.08 3619.08 35.34 o 2 3 0 184.23 177.27 4.63 o 3 3 0 17401.41 17196.15 150.76 o 4 3 0 12452.47 12421.76 83.68 o 5 3 0 1.54 2.76 1.52 o 6 3 0 377.19 336.48 7.95 o 7 3 0 2175.35 2125.82 24.68 o 8 3 0 1315.07 1254.50 18.73 o 9 3 0 57.55 47.22 4.75 o 10 3 0 423.88 393.44 11.52 o 11 3 0 173.46 170.50 9.04 o -11 4 0 93.00 88.90 14.07 o -10 4 0 255.30 272.58 16.24 o -9 4 0 5.75 5.48 4.41 o -8 4 0 4.16 5.63 4.12 o -7 4 0 820.54 864.38 25.39 o -6 4 0 108.23 111.24 8.17 o -5 4 0 127.79 136.17 6.52 o -4 4 0 3469.32 3480.36 36.43 o -3 4 0 981.14 974.43 23.66 o -2 4 0 48.12 66.52 5.09 o -1 4 0 6419.45 6561.34 56.02 o 0 4 0 2872.62 2956.87 28.82 o 1 4 0 994.67 1019.16 13.48 o 2 4 0 734.41 760.97 12.61 o 3 4 0 5613.65 5879.70 51.39 o 4 4 0 2912.14 3129.88 28.78 o 5 4 0 23.71 23.80 2.51 o 6 4 0 699.61 685.12 12.06 o 7 4 0 1437.57 1361.38 19.03 o 8 4 0 13.07 11.62 2.96 o 9 4 0 438.23 427.64 11.40 o 10 4 0 445.86 444.61 12.43 o 11 4 0 66.91 59.69 7.07 o -10 5 0 35.86 19.41 21.70 o -9 5 0 3.87 -1.47 4.24 o -8 5 0 157.59 150.56 10.26 o -7 5 0 635.00 620.87 17.19 o -6 5 0 54.68 59.46 6.16 o -5 5 0 1139.02 1154.97 19.02 o -4 5 0 2994.16 3195.57 35.30 o -3 5 0 0.09 -0.06 1.78 o -2 5 0 963.84 929.88 11.83 o -1 5 0 5130.06 5172.60 47.73 o 0 5 0 181.46 182.15 6.19 o 1 5 0 517.24 487.98 10.14 o 2 5 0 1510.92 1328.40 17.13 o 3 5 0 2175.69 2152.80 23.95 o 4 5 0 641.08 604.51 11.56 o 5 5 0 2965.13 2804.67 38.91 o 6 5 0 2417.75 2335.02 26.25 o 7 5 0 102.47 108.93 6.25 o 8 5 0 854.01 820.52 15.45 o 9 5 0 817.30 742.14 15.52 o 10 5 0 141.43 128.24 7.93 o 11 5 0 33.11 37.03 9.09 o -10 6 0 22.11 20.11 7.95 o -9 6 0 146.22 141.92 11.12 o -8 6 0 90.05 105.35 9.44 o -7 6 0 26.67 29.30 5.91 o -6 6 0 1321.40 1366.18 25.90 o -5 6 0 575.49 585.93 13.84 o -4 6 0 6.65 8.00 2.83 o -3 6 0 535.44 575.64 10.95 o -2 6 0 956.43 920.81 12.79 o -1 6 0 1364.59 1388.94 19.70 o 0 6 0 2318.52 2381.46 25.13 o 1 6 0 3525.60 3385.73 32.26 o 2 6 0 2646.55 2643.40 29.73 o 3 6 0 182.93 192.96 9.39 o 4 6 0 2009.78 2059.65 25.02 o 5 6 0 996.31 1045.56 17.35 o 6 6 0 38.79 41.13 4.08 o 7 6 0 354.96 405.16 12.08 o 8 6 0 158.99 182.79 8.26 o 9 6 0 188.73 209.25 10.08 o 10 6 0 61.09 65.56 7.23 o -9 7 0 74.49 80.75 13.60 o -8 7 0 4.41 1.36 5.00 o -7 7 0 185.99 178.45 13.58 o -6 7 0 203.92 207.11 13.41 o -5 7 0 2.89 2.56 3.89 o -4 7 0 595.01 581.71 16.31 o -3 7 0 897.44 902.59 30.92 o -2 7 0 337.70 341.96 10.22 o -1 7 0 236.55 223.77 9.85 o 0 7 0 1674.03 1567.24 21.63 o 1 7 0 802.89 801.87 13.52 o 2 7 0 64.40 68.25 4.61 o 3 7 0 579.94 640.49 13.50 o 4 7 0 489.30 477.29 12.97 o 5 7 0 125.53 133.61 9.23 o 6 7 0 1465.93 1332.61 22.04 o 7 7 0 610.08 545.89 17.33 o 8 7 0 278.73 276.24 11.08 o 9 7 0 36.14 21.89 4.73 o 10 7 0 250.43 271.95 15.32 o -8 8 0 118.69 142.13 16.76 o -7 8 0 260.42 233.16 23.62 o -6 8 0 81.97 92.78 10.59 o -5 8 0 227.38 231.76 12.43 o -4 8 0 1616.01 1607.57 32.97 o -3 8 0 780.86 759.79 24.58 o -2 8 0 247.40 252.41 12.74 o -1 8 0 895.14 915.69 17.67 o 0 8 0 555.80 542.73 13.15 o 1 8 0 19.00 18.52 3.64 o 2 8 0 763.26 758.74 15.65 o 3 8 0 1713.67 1664.44 24.80 o 4 8 0 149.70 162.13 8.23 o 5 8 0 545.63 517.86 14.75 o 6 8 0 1081.83 1072.99 25.67 o 7 8 0 344.10 356.14 13.43 o 8 8 0 23.62 20.61 4.69 o 9 8 0 343.34 350.08 16.51 o -7 9 0 69.43 52.93 11.90 o -6 9 0 51.99 50.36 8.99 o -5 9 0 345.43 362.82 18.12 o -4 9 0 129.82 126.84 10.28 o -3 9 0 63.85 66.07 7.88 o -2 9 0 456.67 456.72 15.50 o -1 9 0 125.97 147.77 11.18 o 0 9 0 13.69 15.03 4.05 o 1 9 0 188.26 191.59 8.21 o 2 9 0 663.02 709.72 16.15 o 3 9 0 201.83 206.95 9.60 o 4 9 0 563.37 537.68 14.35 o 5 9 0 616.89 623.04 15.82 o 6 9 0 217.81 192.21 12.74 o 7 9 0 7.28 8.51 4.30 o 8 9 0 202.71 185.51 13.03 o -6 10 0 123.44 103.50 19.19 o -5 10 0 118.17 136.59 18.21 o -4 10 0 17.05 20.62 5.81 o -3 10 0 235.90 228.72 13.21 o -2 10 0 319.44 326.37 14.63 o -1 10 0 0.25 0.17 3.93 o 0 10 0 577.09 600.71 18.36 o 1 10 0 418.78 437.78 18.49 o 2 10 0 17.80 14.49 4.96 o 3 10 0 167.60 176.74 9.63 o 4 10 0 601.86 605.08 16.19 o 5 10 0 346.80 340.51 13.50 o 6 10 0 0.50 1.30 3.98 o 7 10 0 111.38 122.19 11.51 o -4 11 0 178.98 158.64 19.40 o -3 11 0 426.44 451.27 20.72 o -2 11 0 72.16 65.90 8.71 o -1 11 0 565.61 546.56 19.09 o 0 11 0 678.69 726.94 21.47 o 1 11 0 52.67 66.70 9.65 o 2 11 0 35.00 27.14 7.42 o 3 11 0 231.59 241.23 13.10 o 4 11 0 178.48 180.23 16.54 o 5 11 0 0.75 -2.52 4.42 o 6 11 0 143.27 158.32 15.44 o -2 12 0 13.90 15.11 14.70 o -1 12 0 241.98 248.19 22.70 o 0 12 0 45.13 47.27 17.25 o 1 12 0 5.59 10.63 8.13 o 2 12 0 147.93 187.00 30.09 o 3 12 0 148.07 163.09 17.71 o -4 -11 1 143.15 139.15 11.05 o -3 -11 1 416.93 409.70 18.37 o -2 -11 1 231.00 209.83 14.27 o -1 -11 1 0.87 0.59 6.77 o 0 -11 1 137.46 111.33 14.84 o 1 -11 1 118.53 126.35 12.75 o 2 -11 1 132.33 137.56 13.79 o 3 -11 1 0.36 1.20 6.49 o 4 -11 1 38.27 33.90 10.65 o -6 -10 1 41.45 32.49 8.71 o -5 -10 1 85.94 75.96 8.62 o -4 -10 1 420.78 429.13 14.16 o -3 -10 1 215.48 245.53 11.36 o -2 -10 1 61.26 72.20 8.73 o -1 -10 1 230.28 205.44 11.77 o 0 -10 1 166.23 189.24 13.68 o 1 -10 1 18.26 11.30 4.94 o 2 -10 1 22.91 24.45 6.17 o 3 -10 1 98.94 127.32 18.26 o 4 -10 1 56.82 66.60 8.83 o 5 -10 1 14.14 10.62 6.57 o 6 -10 1 182.22 191.12 19.25 o -8 -9 1 363.57 374.37 24.10 o -7 -9 1 97.46 122.10 11.10 o -6 -9 1 132.09 127.69 9.78 o -5 -9 1 397.56 426.44 18.97 o -4 -9 1 647.84 681.13 19.39 o -3 -9 1 230.71 205.23 9.86 o -2 -9 1 319.22 315.00 12.60 o -1 -9 1 1396.76 1413.15 22.64 o 0 -9 1 50.24 49.49 6.77 o 1 -9 1 87.45 83.45 8.24 o 2 -9 1 804.98 799.61 21.10 o 3 -9 1 405.59 423.36 15.86 o 4 -9 1 8.85 4.29 4.40 o 5 -9 1 196.54 179.20 12.29 o 6 -9 1 246.83 229.76 16.18 o 7 -9 1 24.74 30.26 10.50 o -8 -8 1 271.68 269.82 14.51 o -7 -8 1 0.08 0.73 3.51 o -6 -8 1 369.00 373.65 15.30 o -5 -8 1 272.86 317.99 12.24 o -4 -8 1 390.39 376.82 11.69 o -3 -8 1 482.43 478.78 12.86 o -2 -8 1 933.39 901.70 26.37 o -1 -8 1 99.87 109.14 6.39 o 0 -8 1 561.84 512.17 13.32 o 1 -8 1 178.27 173.15 11.09 o 2 -8 1 578.57 613.62 17.29 o 3 -8 1 11.20 9.06 4.23 o 4 -8 1 304.14 334.21 13.96 o 5 -8 1 216.55 225.22 12.49 o 6 -8 1 85.08 92.30 9.46 o 7 -8 1 17.67 21.07 6.90 o 8 -8 1 159.53 146.62 17.17 o -9 -7 1 110.87 138.26 11.32 o -8 -7 1 9.85 4.43 3.38 o -7 -7 1 508.25 467.75 16.77 o -6 -7 1 390.53 396.24 13.23 o -5 -7 1 24.62 36.54 5.04 o -4 -7 1 1298.47 1256.62 22.66 o -3 -7 1 786.63 811.61 20.05 o -2 -7 1 986.14 977.23 15.64 o -1 -7 1 138.51 138.86 6.33 o 0 -7 1 1423.65 1424.30 19.62 o 1 -7 1 1231.77 1175.87 19.56 o 2 -7 1 357.64 384.14 11.13 o 3 -7 1 580.66 552.05 15.73 o 4 -7 1 645.34 606.88 17.15 o 5 -7 1 167.62 167.97 10.54 o 6 -7 1 71.02 67.16 7.70 o 7 -7 1 199.57 222.61 27.30 o 8 -7 1 118.77 100.28 20.74 o 9 -7 1 10.17 6.63 8.25 o -10 -6 1 239.89 262.92 36.97 o -9 -6 1 1.49 0.37 3.29 o -8 -6 1 862.76 872.00 19.53 o -7 -6 1 985.95 940.11 18.52 o -6 -6 1 468.48 472.22 19.29 o -5 -6 1 582.42 550.02 12.57 o -4 -6 1 1323.18 1306.50 21.86 o -3 -6 1 404.29 417.30 11.34 o -2 -6 1 32.37 39.57 3.64 o -1 -6 1 1965.72 1960.46 22.58 o 0 -6 1 2507.95 2543.58 29.65 o 1 -6 1 92.20 87.28 5.52 o 2 -6 1 1768.63 1783.05 24.19 o 3 -6 1 1596.41 1631.63 31.33 o 4 -6 1 21.67 20.40 4.23 o 5 -6 1 335.07 322.69 12.30 o 6 -6 1 1794.89 1727.09 30.55 o 7 -6 1 209.96 207.63 13.63 o 8 -6 1 0.63 1.38 4.92 o 9 -6 1 160.96 158.98 13.73 o 10 -6 1 68.83 63.68 13.08 o -10 -5 1 0.96 4.96 3.94 o -9 -5 1 172.76 168.93 8.34 o -8 -5 1 398.13 369.42 10.44 o -7 -5 1 5.27 4.72 2.43 o -6 -5 1 224.48 214.67 8.96 o -5 -5 1 1532.89 1427.73 20.25 o -4 -5 1 1366.03 1289.47 16.66 o -3 -5 1 596.26 642.73 11.43 o -2 -5 1 4608.93 4647.41 43.52 o -1 -5 1 4827.22 4913.37 42.06 o 0 -5 1 454.43 448.24 9.79 o 1 -5 1 1369.99 1365.48 18.80 o 2 -5 1 1115.34 1063.75 16.50 o 3 -5 1 233.78 211.00 6.32 o 4 -5 1 30.01 37.38 4.17 o 5 -5 1 603.82 625.60 13.70 o 6 -5 1 1049.18 1059.37 21.50 o 7 -5 1 1.17 -0.03 3.81 o 8 -5 1 201.05 204.81 21.82 o 9 -5 1 213.85 236.59 13.06 o 10 -5 1 0.29 1.22 5.77 o -11 -4 1 24.50 19.31 5.32 o -10 -4 1 207.64 182.01 8.95 o -9 -4 1 315.27 328.38 10.29 o -8 -4 1 699.46 711.96 14.18 o -7 -4 1 345.60 359.47 9.85 o -6 -4 1 986.48 1018.21 15.35 o -5 -4 1 2907.56 2881.51 26.47 o -4 -4 1 12.24 11.45 2.75 o -3 -4 1 403.73 443.41 8.06 o -2 -4 1 8242.86 8443.24 78.07 o -1 -4 1 1977.13 2104.60 20.97 o 0 -4 1 1569.73 1484.08 18.05 o 1 -4 1 3628.69 3442.24 33.67 o 2 -4 1 1828.29 1887.17 22.14 o 3 -4 1 820.40 789.63 14.18 o 4 -4 1 4084.22 4130.17 41.47 o 5 -4 1 2638.21 2745.03 31.66 o 6 -4 1 72.80 72.91 6.45 o 7 -4 1 956.20 978.25 18.51 o 8 -4 1 1443.12 1406.47 27.08 o 9 -4 1 123.17 123.52 9.78 o 10 -4 1 77.86 85.40 10.44 o 11 -4 1 246.85 239.26 15.35 o -11 -3 1 31.48 23.30 5.30 o -10 -3 1 236.46 220.35 9.34 o -9 -3 1 465.74 438.70 12.52 o -8 -3 1 112.11 96.31 5.87 o -7 -3 1 1746.39 1611.41 20.89 o -6 -3 1 443.87 397.67 9.82 o -5 -3 1 360.85 367.88 7.87 o -4 -3 1 3745.80 3545.24 31.04 o -3 -3 1 4255.48 4038.06 36.94 o -2 -3 1 5669.67 5955.57 50.46 o -1 -3 1 837.20 770.55 11.83 o 0 -3 1 2558.45 2402.65 26.34 o 1 -3 1 1911.07 1886.53 20.18 o 2 -3 1 165.92 198.29 5.62 o 3 -3 1 7204.37 7568.44 73.19 o 4 -3 1 2301.61 2326.39 26.18 o 5 -3 1 124.38 124.42 5.44 o 6 -3 1 855.02 877.47 15.82 o 7 -3 1 783.81 769.48 15.77 o 8 -3 1 127.14 121.93 7.82 o 9 -3 1 69.29 64.46 7.41 o 10 -3 1 304.74 280.41 15.90 o 11 -3 1 67.69 79.62 10.02 o -11 -2 1 219.35 215.30 11.78 o -10 -2 1 173.65 155.49 8.13 o -9 -2 1 74.45 69.94 5.63 o -8 -2 1 1381.34 1374.44 19.76 o -7 -2 1 507.63 474.83 10.13 o -6 -2 1 77.51 74.75 4.28 o -5 -2 1 524.48 527.46 16.74 o -4 -2 1 1899.68 1855.06 18.81 o -3 -2 1 2966.50 2951.07 30.64 o -2 -2 1 44.36 32.35 2.31 o -1 -2 1 4717.63 4955.38 45.58 o 0 -2 1 987.84 1030.57 22.21 o 1 -2 1 1700.77 1782.31 27.11 o 2 -2 1 14946.42 14995.44 185.04 o 3 -2 1 12128.17 12522.70 117.31 o 4 -2 1 3.09 2.32 1.84 o 5 -2 1 541.36 559.33 11.09 o 6 -2 1 1493.20 1525.92 21.32 o 7 -2 1 927.27 913.39 22.20 o 8 -2 1 3.57 0.46 3.32 o 9 -2 1 747.32 774.99 19.70 o 10 -2 1 317.93 296.30 11.66 o 11 -2 1 1.67 5.12 4.40 o -11 -1 1 265.61 289.48 16.31 o -10 -1 1 13.86 11.99 4.97 o -9 -1 1 67.60 64.23 5.41 o -8 -1 1 815.62 791.62 14.41 o -7 -1 1 522.53 529.35 12.65 o -6 -1 1 1045.18 1002.70 16.66 o -5 -1 1 5320.93 5205.22 49.13 o -4 -1 1 591.11 511.97 9.63 o -3 -1 1 25.30 32.91 3.03 o -2 -1 1 15594.49 14854.04 181.86 o -1 -1 1 12107.44 11331.07 141.17 o 0 -1 1 125.21 125.48 6.59 o 1 -1 1 2994.16 3167.16 61.05 o 2 -1 1 56311.18 50823.45 641.34 o 3 -1 1 2035.93 2190.50 38.81 o 4 -1 1 1778.66 1764.45 20.17 o 5 -1 1 4703.87 4745.85 44.89 o 6 -1 1 422.98 398.92 9.88 o 7 -1 1 12.28 13.05 3.26 o 8 -1 1 1861.00 1827.98 29.80 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