#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:23:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181230 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/08/2230895.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_2230895_Fobs loop_ _publ_author_name 'Fan, Guang' 'Sun, Jia-juan' 'Zheng, Min-yan' 'Chen, San-ping' 'Gao, Sheng-Li' _publ_section_title ; Poly[[diaquadi-\m~2~-cyanido-bis(\m~2~-pyrazine-2-carboxylato)dicopper(I)copper(II)] dihydrate] ; _journal_coeditor_code VN2007 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m822 _journal_page_last m823 _journal_volume 67 _journal_year 2011 _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 100.768 _cell_angle_gamma 90.000 _cell_length_a 13.8297 _cell_length_b 9.4906 _cell_length_c 7.1272 _exptl_crystal_F_000 558.00 _reflns_d_resolution_high 0.8394 _cod_data_source_file vn2007Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' VN2007_SHELXL OLEX2: imported from CIF' _shelx_refln_list_code 4 _shelx_f_calc_maximum 312.77 _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 3 0 0 3460.17 4054.89 104.84 o 4 0 0 16919.49 16658.82 486.64 o 5 0 0 3335.86 3398.09 53.07 o 6 0 0 19413.01 19930.14 302.27 o 7 0 0 2639.52 2644.71 42.63 o 8 0 0 10.22 16.58 3.76 o 9 0 0 58.92 48.08 4.63 o 10 0 0 18.75 29.31 8.60 o 11 0 0 1517.01 1493.21 34.17 o 12 0 0 235.71 247.74 11.65 o 13 0 0 877.44 968.49 69.35 o 14 0 0 98.32 98.26 10.18 o 15 0 0 1468.27 1338.31 72.95 o 16 0 0 2.13 -1.31 10.23 o 2 1 0 1379.42 1356.65 25.47 o 3 1 0 924.16 906.72 15.09 o 4 1 0 260.62 287.28 5.70 o 5 1 0 0.06 2.57 1.73 o 6 1 0 21.90 25.61 2.38 o 7 1 0 429.87 482.47 8.23 o 8 1 0 96.57 92.09 4.88 o 9 1 0 410.38 421.10 17.71 o 10 1 0 2.47 1.18 3.74 o 11 1 0 25.98 24.04 4.76 o 12 1 0 8.08 7.46 4.84 o 13 1 0 15.82 6.80 5.29 o 14 1 0 15.33 13.68 6.01 o 15 1 0 3.10 0.73 6.66 o 16 1 0 45.36 36.87 7.96 o 0 2 0 30846.96 29726.82 921.99 o 1 2 0 1902.90 1851.78 35.00 o 2 2 0 6803.95 7088.74 128.04 o 3 2 0 1487.42 1474.85 23.92 o 4 2 0 5392.15 5219.71 70.77 o 5 2 0 27.94 23.95 2.20 o 6 2 0 2674.21 2670.02 33.39 o 7 2 0 2407.82 2333.15 32.72 o 8 2 0 19.41 24.61 3.10 o 9 2 0 4963.34 4880.76 68.11 o 10 2 0 46.67 36.08 4.56 o 11 2 0 3148.36 3187.24 55.38 o 12 2 0 91.68 81.59 6.22 o 13 2 0 3322.39 3436.91 50.87 o 14 2 0 79.74 68.73 6.97 o 15 2 0 2127.02 2036.90 33.50 o 1 3 0 354.70 335.55 8.52 o 2 3 0 958.51 967.15 25.47 o 3 3 0 952.92 979.39 14.51 o 4 3 0 2465.97 2461.90 30.61 o 5 3 0 18.03 24.74 3.37 o 6 3 0 161.36 168.66 7.39 o 7 3 0 0.47 0.40 2.55 o 8 3 0 274.68 252.27 7.03 o 9 3 0 46.36 57.16 4.70 o 10 3 0 366.18 353.26 14.05 o 11 3 0 1.05 3.33 4.72 o 12 3 0 85.30 97.77 7.65 o 13 3 0 72.22 76.37 6.90 o 14 3 0 55.67 58.95 7.19 o 15 3 0 4.53 14.75 7.24 o 1 4 0 1802.55 1847.65 26.58 o 2 4 0 20301.46 21716.28 260.19 o 3 4 0 78.59 109.65 6.62 o 4 4 0 3272.36 3051.47 37.65 o 5 4 0 542.83 604.46 9.62 o 6 4 0 3003.88 3155.39 39.46 o 7 4 0 843.58 834.36 14.68 o 8 4 0 918.69 943.08 17.41 o 9 4 0 5817.49 5890.77 82.03 o 10 4 0 149.80 142.03 6.79 o 11 4 0 249.06 245.63 8.62 o 12 4 0 161.75 156.12 10.34 o 13 4 0 2312.16 2407.66 37.76 o 14 4 0 78.00 84.38 10.58 o 15 4 0 1449.63 1492.65 27.05 o 1 5 0 150.80 160.83 13.75 o 2 5 0 444.29 485.72 8.15 o 3 5 0 2.52 13.07 2.23 o 4 5 0 746.89 713.87 12.00 o 5 5 0 462.26 474.04 8.44 o 6 5 0 347.54 350.58 7.59 o 7 5 0 2.87 9.41 4.46 o 8 5 0 611.95 581.60 20.92 o 9 5 0 55.92 61.50 5.39 o 10 5 0 105.29 113.34 6.77 o 11 5 0 272.33 264.08 9.17 o 12 5 0 42.54 32.19 7.15 o 13 5 0 0.83 -1.49 7.26 o 14 5 0 34.89 33.68 8.38 o 0 6 0 15350.69 16037.69 303.35 o 1 6 0 1594.12 1634.98 28.13 o 2 6 0 7267.95 7382.02 83.02 o 3 6 0 510.42 514.48 9.51 o 4 6 0 3816.49 3749.77 47.52 o 5 6 0 2.63 4.90 3.71 o 6 6 0 4344.09 4464.02 81.45 o 7 6 0 572.22 591.96 20.80 o 8 6 0 222.00 245.32 9.12 o 9 6 0 1288.66 1269.65 24.93 o 10 6 0 2.17 1.33 6.09 o 11 6 0 853.86 890.83 23.23 o 12 6 0 27.17 25.16 7.70 o 13 6 0 1323.41 1280.87 27.09 o 1 7 0 101.55 108.01 7.70 o 2 7 0 111.63 112.93 11.98 o 3 7 0 263.63 256.20 11.22 o 4 7 0 419.23 445.27 10.27 o 5 7 0 618.55 532.72 59.58 o 6 7 0 47.37 46.84 6.17 o 7 7 0 343.35 360.23 15.71 o 8 7 0 242.47 226.89 9.75 o 9 7 0 207.78 217.57 10.01 o 10 7 0 220.75 219.07 10.59 o 11 7 0 9.88 6.05 7.77 o 12 7 0 25.73 10.24 7.86 o 0 8 0 4808.17 4949.27 132.86 o 1 8 0 408.61 428.90 12.10 o 2 8 0 725.46 747.90 22.94 o 3 8 0 31.31 32.48 7.52 o 4 8 0 1072.35 1078.39 26.28 o 5 8 0 30.27 33.79 7.83 o 6 8 0 880.68 885.08 35.77 o 7 8 0 1335.70 1303.68 54.66 o 8 8 0 49.46 50.61 9.17 o 9 8 0 1334.29 1369.46 40.79 o 10 8 0 14.16 16.21 8.10 o 11 8 0 1726.94 1750.33 34.41 o 1 9 0 170.42 169.68 16.81 o 2 9 0 134.54 152.52 26.33 o 3 9 0 189.28 184.47 11.36 o 4 9 0 317.54 312.52 14.03 o 5 9 0 176.76 214.67 21.65 o 6 9 0 216.78 206.24 28.61 o 7 9 0 16.15 23.43 9.41 o 8 9 0 399.50 400.42 16.61 o 9 9 0 86.20 84.23 11.51 o 0 10 0 3109.29 2854.23 83.79 o 1 10 0 306.29 285.64 21.45 o 2 10 0 2078.03 2069.70 45.60 o 3 10 0 1.58 0.63 9.01 o 4 10 0 1599.16 1555.05 36.90 o 5 10 0 17.99 9.57 9.89 o 6 10 0 546.23 491.97 55.54 o 7 10 0 92.50 72.55 20.41 o 1 11 0 0.76 -2.48 15.93 o 2 11 0 63.62 41.46 17.29 o 3 11 0 146.56 140.46 19.77 o -16 1 1 1.43 4.25 6.31 o -15 1 1 1138.28 1189.71 22.09 o -14 1 1 313.11 298.16 9.58 o -13 1 1 11.56 12.88 4.89 o -12 1 1 390.46 392.83 9.91 o -11 1 1 38.74 42.62 4.25 o -10 1 1 4330.41 4297.78 60.10 o -9 1 1 171.44 187.55 5.71 o -8 1 1 11077.12 10777.20 145.17 o -7 1 1 297.59 279.70 8.23 o -6 1 1 24517.57 24390.33 452.47 o -5 1 1 319.59 328.80 6.09 o -4 1 1 24586.60 24312.02 322.81 o -3 1 1 408.44 342.09 6.19 o -2 1 1 8541.61 9014.17 228.66 o -1 1 1 5.81 49.35 4.40 o 0 1 1 16628.31 16747.55 423.94 o 1 1 1 6196.29 6409.32 163.19 o 2 1 1 152.62 249.38 8.88 o 3 1 1 2429.33 2427.92 29.86 o 4 1 1 1644.41 1650.60 23.90 o 5 1 1 5864.43 5493.97 66.44 o 6 1 1 1101.74 1162.66 17.75 o 7 1 1 11191.72 10860.57 150.67 o 8 1 1 593.87 631.51 10.78 o 9 1 1 6096.00 5969.18 73.36 o 10 1 1 216.44 227.83 6.81 o 11 1 1 2737.13 2705.11 36.09 o 12 1 1 2.76 1.01 5.32 o 13 1 1 486.16 506.43 13.38 o 14 1 1 66.31 55.14 7.49 o 15 1 1 586.86 561.40 15.34 o -16 2 1 13.15 7.88 6.70 o -15 2 1 0.18 0.10 5.81 o -14 2 1 140.98 128.91 10.14 o -13 2 1 1.85 1.46 4.83 o -12 2 1 26.60 37.20 4.69 o -11 2 1 182.78 177.02 9.14 o -10 2 1 5.38 3.48 3.50 o -9 2 1 20.93 19.82 4.38 o -8 2 1 195.94 167.47 5.14 o -7 2 1 3.80 1.24 2.38 o -6 2 1 15.93 26.58 2.90 o -5 2 1 1228.57 1260.43 18.39 o -4 2 1 1744.17 1867.51 29.82 o -3 2 1 469.39 384.07 17.85 o -2 2 1 43.35 60.25 2.06 o -1 2 1 0.33 0.81 1.30 o 0 2 1 140.50 163.43 6.48 o 1 2 1 121.38 101.00 5.36 o 2 2 1 876.19 939.37 19.95 o 3 2 1 27.89 43.48 3.96 o 4 2 1 1078.89 1007.45 13.77 o 5 2 1 1273.98 1376.96 18.40 o 6 2 1 203.66 209.27 8.63 o 7 2 1 24.26 30.48 3.39 o 8 2 1 46.89 45.16 5.93 o 9 2 1 0.04 -2.29 3.57 o 10 2 1 158.21 145.64 5.97 o 11 2 1 46.30 46.38 5.83 o 12 2 1 34.01 39.51 6.26 o 13 2 1 141.56 147.06 8.27 o 14 2 1 15.05 15.63 7.04 o 15 2 1 42.84 35.17 7.99 o -15 3 1 944.81 1012.53 22.35 o -14 3 1 152.42 162.18 7.87 o -13 3 1 1113.24 1100.49 28.88 o -12 3 1 2414.78 2333.61 35.36 o -11 3 1 107.46 108.37 5.72 o -10 3 1 901.08 857.13 17.59 o -9 3 1 29.18 23.00 3.69 o -8 3 1 10897.35 10766.89 145.22 o -7 3 1 187.11 156.89 4.82 o -6 3 1 15436.95 15117.66 202.44 o -5 3 1 209.60 187.78 5.98 o -4 3 1 6502.00 5709.97 87.84 o -3 3 1 4717.99 4974.83 100.24 o -2 3 1 9405.09 9640.08 146.47 o -1 3 1 472.75 410.23 7.18 o 0 3 1 1590.24 1777.97 35.23 o 1 3 1 344.14 348.57 11.32 o 2 3 1 375.56 302.29 8.62 o 3 3 1 3019.23 2932.60 39.78 o 4 3 1 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72.10 6.37 o 10 4 1 204.26 217.64 8.24 o 11 4 1 33.88 30.09 5.99 o 12 4 1 163.97 143.94 8.24 o 13 4 1 20.01 19.16 7.15 o 14 4 1 63.19 56.69 8.25 o -14 5 1 122.17 109.82 8.47 o -13 5 1 125.15 125.13 8.42 o -12 5 1 900.12 871.49 22.11 o -11 5 1 317.63 302.70 10.73 o -10 5 1 705.87 707.04 22.89 o -9 5 1 4.25 9.98 4.72 o -8 5 1 8526.87 8486.01 131.46 o -7 5 1 950.77 998.06 18.93 o -6 5 1 8578.58 8784.53 135.46 o -5 5 1 863.74 903.61 17.01 o -4 5 1 6529.22 6021.40 74.10 o -3 5 1 325.27 324.72 6.70 o -2 5 1 12942.43 13697.02 165.00 o -1 5 1 978.20 986.87 19.43 o 0 5 1 3891.53 3958.98 81.07 o 1 5 1 2659.43 2784.39 39.72 o 2 5 1 2480.72 2577.73 33.46 o 3 5 1 7059.22 7267.58 87.50 o 4 5 1 380.61 438.53 13.11 o 5 5 1 3934.86 3655.43 50.28 o 6 5 1 283.41 281.33 12.29 o 7 5 1 5057.26 5169.28 64.09 o 8 5 1 409.36 418.00 10.91 o 9 5 1 5257.72 5268.05 74.44 o 10 5 1 431.85 446.15 12.20 o 11 5 1 172.60 135.20 11.90 o 12 5 1 176.25 189.72 13.07 o 13 5 1 733.30 735.47 20.84 o 14 5 1 15.68 12.61 8.29 o 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