#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:59:50 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180938 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/18/2201866.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_2201866_Fobs loop_ _publ_author_name 'Wang, Ming-Sheng' 'Cai, Li-Zhen' 'Zhou, Guo-Wei' 'Guo, Guo-Cong' 'Mao, Jiang-Gao' 'Huang, Jin-Shun' _publ_section_title ; Dipotassium disodium trans-bis(pyrazine-2,3-dicarboxylato)copper(II) dithiocyanate dihydrate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m212 _journal_page_last m214 _journal_volume 59 _journal_year 2003 _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 90.797 _cell_angle_gamma 90.000 _cell_length_a 6.8349 _cell_length_b 6.9692 _cell_length_c 23.1838 _exptl_crystal_F_000 670.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file cf6249Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 14 in P2(1)/c Na2K2[Cu(C6H2N2O4)2](SCN)2.2H2O' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.39 _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+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 1 0 0 6440.75 6707.20 169.36 o 2 0 0 142.58 92.10 5.22 o 3 0 0 250.47 326.07 12.92 o 4 0 0 3.46 10.17 4.54 o 5 0 0 1129.93 1048.47 34.50 o 6 0 0 3664.33 3830.96 106.81 o 7 0 0 6.74 17.05 10.59 o 8 0 0 273.88 213.63 19.80 o 1 1 0 333.06 425.87 20.83 o 2 1 0 12260.10 11610.41 207.78 o 3 1 0 1620.74 1693.59 33.54 o 4 1 0 4.80 6.95 3.33 o 5 1 0 12.58 2.20 3.79 o 6 1 0 534.67 501.51 15.80 o 7 1 0 273.34 216.24 17.46 o 8 1 0 449.79 456.95 15.05 o 0 2 0 4317.51 4041.83 267.58 o 1 2 0 20503.89 19276.08 279.79 o 2 2 0 5023.16 4793.52 102.00 o 3 2 0 3283.40 3212.94 60.42 o 4 2 0 2156.62 2148.97 60.54 o 5 2 0 947.36 915.53 18.01 o 6 2 0 20.48 7.84 7.10 o 7 2 0 371.40 378.10 15.07 o 1 3 0 2203.48 2404.80 51.11 o 2 3 0 27.88 18.24 11.75 o 3 3 0 2217.17 2326.14 44.97 o 4 3 0 3261.46 3362.43 64.47 o 5 3 0 127.67 122.76 12.51 o 6 3 0 252.01 236.31 16.77 o 7 3 0 95.03 48.66 12.51 o 0 4 0 17.16 24.41 6.46 o 1 4 0 109.98 91.87 6.04 o 2 4 0 949.42 903.40 20.61 o 3 4 0 1285.33 1330.28 41.52 o 4 4 0 437.73 457.22 21.03 o 5 4 0 320.00 328.00 20.21 o 6 4 0 1046.48 1064.55 40.42 o 7 4 0 806.53 761.85 34.23 o 1 5 0 321.95 313.03 27.77 o 2 5 0 0.18 2.81 6.39 o 3 5 0 1.95 -0.96 6.60 o 4 5 0 317.90 338.31 18.56 o 5 5 0 36.61 26.39 10.86 o 6 5 0 113.01 131.83 16.77 o 0 6 0 127.01 147.64 14.16 o 1 6 0 111.85 101.58 22.34 o 2 6 0 359.71 346.39 14.36 o 3 6 0 176.54 147.03 14.71 o 4 6 0 281.42 279.88 18.28 o 5 6 0 97.88 100.76 13.20 o 1 7 0 136.29 127.08 17.53 o 2 7 0 60.08 71.30 18.76 o 3 7 0 116.17 109.70 15.53 o 0 8 0 297.42 332.67 24.61 o 1 8 0 158.90 154.07 14.50 o 2 8 0 6.30 -8.25 12.23 o -8 1 1 338.57 358.78 41.38 o -7 1 1 817.53 749.96 18.00 o -6 1 1 1081.99 1023.01 25.51 o -5 1 1 2637.80 2743.68 64.06 o -4 1 1 132.29 129.90 9.49 o -3 1 1 2126.29 2247.88 43.68 o -2 1 1 2131.88 2260.81 69.77 o -1 1 1 2882.76 3223.89 72.24 o 0 1 1 6788.97 6006.17 143.23 o 1 1 1 6662.15 6046.42 108.13 o 2 1 1 2107.99 2125.39 51.55 o 3 1 1 7115.99 7501.13 136.42 o 4 1 1 6264.98 6341.28 117.08 o 5 1 1 2309.66 2537.63 51.27 o 6 1 1 1555.05 1622.33 36.31 o 7 1 1 332.24 292.18 13.41 o 8 1 1 54.69 55.26 12.51 o -7 2 1 534.26 509.98 17.81 o -6 2 1 333.18 346.56 18.01 o -5 2 1 10.58 9.59 4.92 o -4 2 1 75.36 65.68 13.40 o -3 2 1 405.52 357.81 27.08 o -2 2 1 1035.12 1086.71 41.52 o -1 2 1 408.23 423.84 9.40 o 0 2 1 20.16 7.54 1.07 o 1 2 1 9245.87 9165.83 156.95 o 2 2 1 3099.77 3181.26 58.72 o 3 2 1 302.87 267.80 8.18 o 4 2 1 522.12 494.38 13.33 o 5 2 1 62.96 53.38 11.07 o 6 2 1 1000.23 985.64 67.43 o 7 2 1 4.79 17.87 11.41 o -7 3 1 33.65 30.24 11.96 o -6 3 1 158.92 151.21 14.98 o -5 3 1 209.43 195.18 14.30 o -4 3 1 3513.66 3729.57 123.45 o -3 3 1 35.44 43.65 4.22 o -2 3 1 2302.31 2467.73 57.55 o -1 3 1 2572.88 2420.78 85.87 o 0 3 1 4141.32 4090.96 53.05 o 1 3 1 5983.34 5244.25 102.52 o 2 3 1 10013.89 10603.88 155.67 o 3 3 1 887.12 865.87 32.72 o 4 3 1 65.22 63.84 7.08 o 5 3 1 359.89 365.12 19.66 o 6 3 1 69.76 64.20 11.27 o 7 3 1 933.62 969.01 39.45 o -7 4 1 13.86 6.60 12.10 o -6 4 1 672.90 649.54 29.69 o -5 4 1 186.41 166.61 13.88 o -4 4 1 57.50 57.32 9.76 o -3 4 1 259.24 251.02 13.88 o -2 4 1 224.44 250.85 6.26 o -1 4 1 4080.98 4361.44 99.59 o 0 4 1 3077.49 2886.82 118.16 o 1 4 1 0.10 -4.17 4.17 o 2 4 1 77.08 46.74 7.15 o 3 4 1 446.32 438.25 18.70 o 4 4 1 0.15 6.46 7.29 o 5 4 1 10.93 -0.55 7.70 o 6 4 1 311.03 290.06 19.25 o 7 4 1 0.13 -11.96 11.96 o -6 5 1 40.80 53.61 13.06 o -5 5 1 2.99 -8.80 8.80 o -4 5 1 719.21 697.24 28.87 o -3 5 1 808.46 836.49 29.42 o -2 5 1 983.86 1003.06 29.21 o -1 5 1 6152.35 6139.67 109.44 o 0 5 1 1089.20 1050.19 19.46 o 1 5 1 66.95 73.28 9.14 o 2 5 1 31.22 33.37 13.75 o 3 5 1 35.87 4.12 7.42 o 4 5 1 7.28 -3.16 7.84 o 5 5 1 843.67 902.75 36.02 o 6 5 1 51.66 70.93 13.06 o -5 6 1 9.37 -10.59 10.59 o -4 6 1 306.71 287.72 17.60 o -3 6 1 1980.88 2115.50 62.96 o -2 6 1 618.85 555.37 25.23 o -1 6 1 311.07 319.12 13.90 o 0 6 1 56.91 61.95 8.12 o 1 6 1 651.20 601.01 18.01 o 2 6 1 1016.69 958.56 35.05 o 3 6 1 52.71 20.82 6.45 o 4 6 1 17.94 -6.19 8.66 o 5 6 1 52.66 39.45 11.82 o -4 7 1 1203.12 917.87 36.15 o -3 7 1 16.89 20.62 12.10 o -2 7 1 136.60 86.88 14.30 o -1 7 1 198.29 163.53 19.80 o 0 7 1 93.63 78.29 9.68 o 1 7 1 217.38 224.50 12.33 o 2 7 1 56.80 62.49 33.68 o 3 7 1 19.98 55.95 15.53 o -2 8 1 49.08 16.91 12.51 o -1 8 1 0.18 19.25 13.75 o 0 8 1 263.54 250.58 24.06 o 1 8 1 4.17 16.50 8.86 o 2 8 1 1.03 -13.47 13.88 o -8 0 2 958.62 955.37 30.86 o -7 0 2 6.92 23.51 11.13 o -6 0 2 734.68 656.96 27.36 o -5 0 2 87.25 69.15 8.66 o -4 0 2 497.60 421.20 16.77 o -3 0 2 1576.85 1415.23 40.55 o -2 0 2 6472.11 5911.54 151.49 o -1 0 2 16286.80 13588.17 341.75 o 0 0 2 86.10 72.86 2.89 o 1 0 2 9.63 6.87 1.51 o 2 0 2 14004.15 13680.82 345.46 o 3 0 2 2915.58 3086.43 82.62 o 4 0 2 1748.53 1731.69 50.18 o 5 0 2 121.27 103.38 9.90 o 6 0 2 67.31 58.97 9.49 o 7 0 2 440.64 370.75 21.03 o 8 0 2 2001.24 1997.69 65.30 o -8 1 2 920.36 910.23 27.59 o -7 1 2 207.84 176.25 11.40 o -6 1 2 14.20 15.11 4.65 o -5 1 2 563.24 495.57 20.48 o -4 1 2 5851.95 6041.89 152.31 o -3 1 2 1.99 -0.84 1.97 o -2 1 2 138.38 116.83 4.42 o -1 1 2 690.29 775.51 45.43 o 0 1 2 1055.15 943.70 14.51 o 1 1 2 446.62 496.70 25.09 o 2 1 2 5703.22 5541.15 133.48 o 3 1 2 1599.25 1545.42 30.81 o 4 1 2 1.85 -0.99 2.68 o 5 1 2 407.44 336.61 17.32 o 6 1 2 1642.13 1586.29 88.32 o 7 1 2 18.97 1.92 7.56 o 8 1 2 323.71 329.65 22.13 o -7 2 2 721.42 706.13 21.52 o -6 2 2 1071.97 1039.62 33.40 o -5 2 2 1022.38 1032.51 24.44 o -4 2 2 26.71 27.49 6.12 o -3 2 2 24.80 28.60 4.54 o -2 2 2 428.36 443.54 19.38 o 0 2 2 5681.59 5389.34 106.42 o 1 2 2 27355.27 25767.21 458.27 o 2 2 2 298.05 326.80 8.16 o 3 2 2 313.39 296.81 16.36 o 4 2 2 130.45 149.21 7.08 o 5 2 2 196.71 182.47 19.18 o 6 2 2 1784.72 1755.37 38.92 o 7 2 2 1299.36 1287.53 46.74 o -7 3 2 84.32 80.83 14.02 o -6 3 2 75.58 71.62 11.96 o -5 3 2 0.07 8.83 17.32 o -4 3 2 0.03 -3.85 3.85 o -3 3 2 614.36 698.37 16.40 o -2 3 2 2640.58 2737.89 47.65 o -1 3 2 8638.65 8694.91 127.61 o 0 3 2 15.72 18.91 5.58 o 1 3 2 571.93 560.21 14.23 o 2 3 2 458.52 448.84 10.23 o 3 3 2 297.16 284.56 13.13 o 4 3 2 1150.59 1163.79 25.44 o 5 3 2 2395.39 2429.89 72.31 o 6 3 2 59.31 69.83 12.65 o 7 3 2 439.54 419.14 24.33 o -7 4 2 406.40 322.09 22.54 o -6 4 2 586.89 582.31 27.22 o -5 4 2 252.26 265.04 16.63 o -4 4 2 2922.54 2824.56 80.14 o -3 4 2 1206.34 1374.96 42.89 o -2 4 2 708.20 698.20 22.42 o -1 4 2 16.26 13.29 3.17 o 0 4 2 288.62 277.28 9.72 o 1 4 2 220.86 213.00 7.45 o 2 4 2 8253.72 8320.55 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