#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/46/2234685.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_2234685_Fobs loop_ _publ_author_name 'Yang, Min' 'Chai, Li-Yuan' 'Yi, Xiao-Yi' _publ_section_title ; catena-Poly[[[diaquanickel(II)]-\m-pyrazine-2-carboxylato-silver(I)-\m-pyrazine-2-carboxylato] nitrate dihydrate] ; _journal_coeditor_code IS5099 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m689 _journal_volume 68 _journal_year 2012 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.237 _cell_angle_gamma 90.000 _cell_length_a 5.1997 _cell_length_b 27.1883 _cell_length_c 6.4347 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file is5099Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21m in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 193.67 _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' '-x, -y, -z' 'x, -y-1/2, 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 7334.63 8521.99 101.61 o 2 0 0 4836.49 4594.12 92.07 o 3 0 0 2418.68 2400.75 75.78 o 4 0 0 277.88 195.55 33.36 o 5 0 0 25.24 21.22 19.57 o 1 1 0 7627.28 7632.84 65.91 o 2 1 0 730.92 769.81 28.75 o 3 1 0 745.90 671.58 24.83 o 4 1 0 655.95 612.62 30.23 o 5 1 0 44.82 62.06 20.00 o 1 2 0 5769.77 4830.17 71.94 o 2 2 0 6308.19 6143.17 81.96 o 3 2 0 9.36 33.45 11.57 o 4 2 0 9.03 51.50 14.87 o 5 2 0 508.19 430.53 29.32 o 1 3 0 5941.50 5371.47 85.46 o 2 3 0 3225.90 2854.76 44.86 o 3 3 0 1148.71 1080.69 31.28 o 4 3 0 8.81 5.52 13.89 o 5 3 0 38.54 48.65 17.56 o 0 4 0 15296.26 17488.10 375.61 o 1 4 0 1126.79 1048.67 33.69 o 2 4 0 76.22 66.61 8.61 o 3 4 0 1282.05 1240.33 34.27 o 4 4 0 254.79 218.06 20.91 o 5 4 0 200.30 191.83 25.41 o 6 4 0 308.69 256.29 81.80 o 1 5 0 47.25 138.08 7.07 o 2 5 0 3373.39 2834.43 43.30 o 3 5 0 203.14 219.68 14.39 o 4 5 0 241.37 253.91 21.48 o 5 5 0 10.74 14.96 14.75 o 6 5 0 19.03 59.98 65.01 o 0 6 0 3158.83 4309.69 82.52 o 1 6 0 11.92 31.93 5.05 o 2 6 0 5891.54 5206.65 67.63 o 3 6 0 382.92 354.56 20.55 o 4 6 0 100.92 101.17 14.72 o 5 6 0 536.68 498.36 54.00 o 6 6 0 150.92 253.56 89.51 o 1 7 0 8715.99 8022.83 76.32 o 2 7 0 1893.20 1645.39 51.64 o 3 7 0 80.06 76.30 9.18 o 4 7 0 485.15 497.04 36.76 o 5 7 0 8.36 83.47 28.99 o 0 8 0 23624.73 25124.72 299.64 o 1 8 0 457.75 490.95 26.19 o 2 8 0 7.29 25.27 6.48 o 3 8 0 3784.43 3630.91 121.74 o 4 8 0 672.11 568.33 33.96 o 5 8 0 58.56 59.99 26.19 o 6 8 0 141.01 217.71 90.65 o 1 9 0 572.05 647.86 24.70 o 2 9 0 809.92 690.17 29.28 o 3 9 0 1059.97 1125.41 41.64 o 4 9 0 178.52 167.73 20.74 o 5 9 0 19.27 53.45 27.94 o 6 9 0 30.89 97.14 41.83 o 0 10 0 8348.17 7945.35 130.56 o 1 10 0 3381.31 3091.62 115.56 o 2 10 0 6108.07 5777.20 97.25 o 3 10 0 8.16 7.43 6.31 o 4 10 0 719.75 729.52 39.33 o 5 10 0 626.42 649.15 62.05 o 6 10 0 38.84 73.68 38.47 o 1 11 0 5445.92 5808.67 78.37 o 2 11 0 1015.15 858.21 40.16 o 3 11 0 123.87 122.52 16.49 o 4 11 0 334.62 338.07 74.41 o 5 11 0 55.73 87.08 29.62 o 0 12 0 37508.17 42737.96 574.57 o 1 12 0 2436.02 2472.47 103.25 o 2 12 0 605.40 585.33 24.84 o 3 12 0 1465.28 1370.39 85.18 o 4 12 0 901.23 874.78 52.83 o 5 12 0 59.08 73.90 27.17 o 1 13 0 2443.83 2320.90 44.06 o 2 13 0 1068.97 935.73 22.88 o 3 13 0 780.38 732.93 52.01 o 4 13 0 238.06 188.10 31.11 o 5 13 0 106.41 76.57 29.00 o 0 14 0 211.02 177.34 16.69 o 1 14 0 3796.94 3668.29 64.18 o 2 14 0 4493.96 3974.66 113.44 o 3 14 0 56.29 51.52 10.69 o 4 14 0 1.48 72.05 70.85 o 5 14 0 161.38 185.32 35.48 o 1 15 0 4286.52 4228.83 74.98 o 2 15 0 1395.89 1158.24 44.87 o 3 15 0 892.78 803.43 49.03 o 4 15 0 1.73 5.17 14.37 o 5 15 0 0.03 50.30 34.64 o 0 16 0 6069.91 6917.91 153.32 o 1 16 0 1536.23 1579.05 98.17 o 2 16 0 1.19 12.59 5.89 o 3 16 0 262.83 296.89 31.78 o 4 16 0 148.65 178.58 32.29 o 5 16 0 16.02 68.72 43.90 o 1 17 0 111.65 165.67 18.75 o 2 17 0 671.99 557.02 25.25 o 3 17 0 6.70 3.38 13.19 o 4 17 0 220.29 216.01 47.18 o 5 17 0 32.50 48.39 27.97 o 0 18 0 2903.20 3185.51 94.36 o 1 18 0 1352.81 1311.93 42.72 o 2 18 0 2326.26 2283.28 62.74 o 3 18 0 42.40 77.05 22.71 o 4 18 0 266.72 252.43 37.45 o 5 18 0 242.99 309.20 46.13 o 1 19 0 2462.55 2638.35 68.26 o 2 19 0 110.97 93.62 14.77 o 3 19 0 50.49 91.43 24.77 o 4 19 0 342.09 279.96 50.24 o 5 19 0 0.03 92.44 44.92 o 0 20 0 5890.19 6166.90 163.19 o 1 20 0 251.76 416.99 56.61 o 2 20 0 38.14 57.70 12.97 o 3 20 0 2292.72 2126.14 90.94 o 4 20 0 436.21 407.00 45.19 o 5 20 0 1.98 14.21 29.49 o 1 21 0 964.33 962.65 33.47 o 2 21 0 1486.41 1280.35 45.61 o 3 21 0 622.75 619.05 47.99 o 4 21 0 189.38 207.14 36.88 o 5 21 0 10.27 35.52 27.05 o 0 22 0 1535.05 1720.41 73.33 o 1 22 0 1441.94 1323.76 41.57 o 2 22 0 3467.73 3083.68 100.17 o 3 22 0 49.68 68.04 23.19 o 4 22 0 201.59 224.74 38.59 o 1 23 0 988.46 1025.68 35.97 o 2 23 0 83.04 127.27 16.64 o 3 23 0 55.21 78.84 24.45 o 4 23 0 22.36 53.71 40.39 o 0 24 0 2236.05 2556.62 98.05 o 1 24 0 187.81 481.39 35.52 o 2 24 0 2.28 28.36 16.93 o 3 24 0 861.55 749.95 52.65 o 4 24 0 470.19 568.40 86.77 o 1 25 0 934.34 948.22 37.29 o 2 25 0 651.59 637.08 46.93 o 3 25 0 197.46 190.69 32.52 o 4 25 0 62.93 84.75 37.01 o 0 26 0 837.85 899.66 68.09 o 1 26 0 325.39 325.78 21.80 o 2 26 0 1263.57 1294.66 70.92 o 3 26 0 10.75 85.42 36.55 o 4 26 0 54.20 71.11 36.53 o 1 27 0 1302.16 1230.05 45.96 o 2 27 0 48.20 62.87 34.09 o 3 27 0 129.70 179.98 33.94 o 4 27 0 68.28 99.05 33.54 o 0 28 0 3250.91 3563.81 137.87 o 1 28 0 76.19 319.14 55.11 o 2 28 0 40.86 26.86 19.09 o 3 28 0 586.81 603.76 54.30 o 1 29 0 638.41 651.69 47.88 o 2 29 0 234.68 143.92 30.63 o 3 29 0 19.98 27.56 22.99 o 0 30 0 274.81 269.74 35.04 o 1 30 0 546.21 540.85 45.18 o 2 30 0 823.10 833.77 58.94 o 3 30 0 5.50 47.22 27.04 o 1 31 0 202.86 194.26 32.52 o 2 31 0 293.24 184.68 45.03 o 3 31 0 70.43 84.27 59.68 o 0 32 0 1239.68 1175.77 76.32 o 1 32 0 21.77 18.62 20.11 o 2 32 0 18.82 54.72 26.05 o 1 33 0 536.22 512.77 49.82 o 2 33 0 170.84 160.09 35.07 o 1 34 0 260.91 180.42 36.10 o -6 0 1 114.71 133.65 55.02 o -5 0 1 231.09 190.21 29.58 o -4 0 1 4538.22 4509.82 158.11 o -3 0 1 1297.81 1232.06 45.65 o -2 0 1 923.30 667.39 25.58 o -1 0 1 23823.40 19387.21 207.11 o 0 0 1 1251.12 1419.49 62.42 o 1 0 1 2551.68 2490.28 85.81 o 2 0 1 9727.71 9012.74 169.44 o 3 0 1 769.38 764.09 40.03 o 4 0 1 154.37 133.92 26.82 o 5 0 1 12.16 56.41 36.52 o -6 1 1 3.12 51.73 48.10 o -5 1 1 185.18 188.11 21.82 o -4 1 1 140.24 172.58 18.18 o -3 1 1 412.37 435.38 18.85 o -2 1 1 3798.76 3847.57 55.47 o -1 1 1 763.37 894.84 18.33 o 0 1 1 8053.66 8903.41 134.93 o 1 1 1 2849.69 2333.37 56.66 o 2 1 1 395.27 372.53 18.04 o 3 1 1 91.93 112.45 12.86 o 4 1 1 3.42 23.49 11.74 o 5 1 1 40.08 41.44 17.47 o -6 2 1 374.35 376.55 56.07 o -5 2 1 148.13 190.63 24.40 o -4 2 1 143.23 105.03 15.41 o -3 2 1 4394.36 4459.00 79.44 o -2 2 1 1238.51 997.58 21.80 o -1 2 1 1338.01 1060.32 15.98 o 0 2 1 9156.67 9517.43 103.80 o 1 2 1 18908.77 17875.52 202.43 o 2 2 1 1368.87 1400.32 32.92 o 3 2 1 136.85 150.09 15.26 o 4 2 1 305.97 304.21 22.78 o 5 2 1 80.95 61.14 31.14 o -6 3 1 11.59 21.90 43.91 o -5 3 1 90.58 130.83 22.92 o -4 3 1 112.86 116.23 17.78 o -3 3 1 1028.55 939.72 27.68 o -2 3 1 2737.25 2580.14 51.48 o -1 3 1 266.00 174.14 6.06 o 0 3 1 116.00 81.70 4.49 o 1 3 1 21087.69 18709.48 224.27 o 2 3 1 1398.60 1563.82 32.90 o 3 3 1 1754.31 1695.16 45.25 o 4 3 1 0.15 9.06 9.94 o 5 3 1 19.39 16.64 20.46 o -6 4 1 35.87 26.66 46.97 o -5 4 1 443.96 471.92 38.44 o -4 4 1 2136.63 2036.91 55.87 o -3 4 1 51.65 58.67 8.38 o -2 4 1 3.65 18.97 8.12 o -1 4 1 5463.66 5513.44 99.99 o 0 4 1 365.99 420.74 13.38 o 1 4 1 611.66 563.43 28.56 o 2 4 1 11707.52 11694.51 147.18 o 3 4 1 1031.69 938.07 39.40 o 4 4 1 1.00 -12.35 17.91 o 5 4 1 350.49 299.22 53.77 o -6 5 1 27.61 -24.51 48.90 o -5 5 1 66.69 78.78 25.01 o -4 5 1 116.82 102.21 13.14 o -3 5 1 3.02 12.01 9.01 o -2 5 1 8689.12 8038.55 82.98 o -1 5 1 385.35 254.13 13.10 o 0 5 1 3959.45 3460.13 67.20 o 1 5 1 532.97 482.57 72.58 o 2 5 1 75.80 103.51 8.65 o 3 5 1 228.48 288.11 18.60 o 4 5 1 92.57 111.73 14.92 o 5 5 1 41.70 52.69 29.81 o -6 6 1 313.43 334.57 89.06 o -5 6 1 327.01 334.01 36.07 o -4 6 1 167.37 179.47 26.09 o -3 6 1 2000.36 1948.13 55.51 o -2 6 1 29.58 48.29 8.82 o -1 6 1 345.64 301.97 10.90 o 0 6 1 9895.54 10905.81 164.74 o 1 6 1 2784.47 2841.25 51.90 o 2 6 1 63.47 83.66 11.96 o 3 6 1 528.54 587.09 24.82 o 4 6 1 929.90 886.55 43.70 o 5 6 1 232.84 189.95 44.12 o -6 7 1 1.06 -3.33 20.26 o -5 7 1 287.05 304.89 33.60 o -4 7 1 3.30 49.51 24.83 o -3 7 1 3027.68 2971.21 74.83 o -2 7 1 1287.10 1173.28 30.99 o -1 7 1 2273.70 1977.95 60.23 o 0 7 1 3056.29 3147.74 39.93 o 1 7 1 1938.79 2247.90 198.55 o 2 7 1 18.74 30.08 6.95 o 3 7 1 1513.79 1507.76 41.47 o 4 7 1 6.85 49.03 16.87 o 5 7 1 3.01 61.27 29.84 o -6 8 1 8.78 -5.84 27.32 o -5 8 1 340.79 264.98 35.50 o -4 8 1 3382.61 3530.11 110.24 o -3 8 1 349.02 412.19 25.70 o -2 8 1 13.06 20.21 7.77 o -1 8 1 9429.70 8365.40 87.07 o 0 8 1 230.66 295.53 9.26 o 1 8 1 288.38 242.56 13.30 o 2 8 1 3419.71 3307.36 70.19 o 3 8 1 566.79 450.36 19.46 o 4 8 1 20.35 4.21 15.94 o 5 8 1 246.03 253.54 43.88 o -6 9 1 0.14 8.28 27.05 o -5 9 1 87.07 106.45 26.60 o -4 9 1 51.09 89.63 19.54 o -3 9 1 1.25 6.67 10.52 o -2 9 1 856.15 810.22 25.29 o -1 9 1 1134.33 1295.52 22.83 o 0 9 1 284.90 495.28 12.46 o 1 9 1 1564.24 1782.13 50.15 o 2 9 1 1592.45 1494.44 41.30 o 3 9 1 41.60 50.78 11.23 o 4 9 1 6.14 37.87 22.46 o 5 9 1 68.67 63.58 31.56 o -6 10 1 134.56 181.24 44.50 o -5 10 1 237.74 254.58 31.52 o -4 10 1 57.07 93.86 18.64 o -3 10 1 2606.00 2565.74 67.96 o -2 10 1 4060.43 3641.75 71.14 o -1 10 1 1391.29 1200.01 47.41 o 0 10 1 7399.09 7668.10 90.09 o 1 10 1 14469.68 13458.58 151.39 o 2 10 1 28.21 21.80 8.85 o 3 10 1 149.22 170.34 22.11 o 4 10 1 789.05 890.65 62.62 o 5 10 1 68.66 57.43 29.35 o -6 11 1 1.00 34.89 28.10 o -5 11 1 116.15 165.89 35.96 o -4 11 1 44.21 67.84 16.55 o -3 11 1 579.54 476.13 27.69 o -2 11 1 4976.14 5043.51 113.80 o -1 11 1 2088.62 2284.39 57.92 o 0 11 1 5902.90 7232.40 91.82 o 2 11 1 108.67 101.10 13.85 o 3 11 1 825.06 679.35 47.79 o 4 11 1 30.86 107.71 42.47 o 5 11 1 164.60 161.67 47.73 o -6 12 1 26.35 15.01 26.33 o -5 12 1 274.98 293.01 45.06 o -4 12 1 1314.34 1273.93 52.27 o -3 12 1 18.32 117.22 44.13 o -2 12 1 695.85 663.61 24.75 o -1 12 1 10220.93 9754.05 171.52 o 0 12 1 419.37 565.63 22.00 o 1 12 1 116.35 199.88 30.82 o 2 12 1 3090.87 2736.23 71.09 o 3 12 1 903.21 711.54 61.48 o 4 12 1 4.35 4.53 17.53 o 5 12 1 11.75 37.57 37.58 o -6 13 1 0.54 1.81 20.41 o -5 13 1 49.60 69.17 30.11 o -4 13 1 464.04 410.52 28.80 o -3 13 1 454.73 350.20 24.52 o -2 13 1 2507.02 2381.79 57.44 o -1 13 1 47.97 165.04 51.53 o 0 13 1 2497.87 3066.93 51.82 o 1 13 1 252.63 351.66 49.75 o 2 13 1 755.17 721.34 31.70 o 3 13 1 52.24 96.88 23.98 o 4 13 1 135.87 105.45 27.86 o 5 13 1 55.94 55.76 26.70 o -6 14 1 225.41 170.01 54.04 o -5 14 1 57.22 98.06 27.82 o -4 14 1 23.87 15.84 11.58 o -3 14 1 3289.88 3051.25 83.00 o -2 14 1 3611.07 3423.32 74.77 o -1 14 1 505.46 919.27 37.12 o 0 14 1 2283.29 2278.41 44.10 o 1 14 1 6996.71 6635.42 124.77 o 2 14 1 115.78 116.92 16.55 o 3 14 1 126.44 116.94 26.64 o 4 14 1 164.72 208.61 63.12 o 5 14 1 20.84 67.43 45.58 o -5 15 1 211.99 194.18 37.63 o -4 15 1 43.52 53.19 14.68 o -3 15 1 618.33 476.37 26.92 o -2 15 1 2505.05 2343.10 59.76 o -1 15 1 450.30 609.33 132.02 o 0 15 1 1436.39 1478.34 34.23 o 1 15 1 3911.73 3826.81 97.42 o 2 15 1 226.27 223.46 19.46 o 3 15 1 743.90 850.01 50.86 o 4 15 1 23.46 46.03 21.66 o 5 15 1 17.37 37.31 35.18 o -5 16 1 379.40 357.93 44.13 o -4 16 1 523.19 417.75 28.28 o -3 16 1 176.24 181.53 19.20 o -2 16 1 841.34 823.54 31.38 o -1 16 1 3895.73 3987.72 72.75 o 0 16 1 11.31 33.07 13.17 o 1 16 1 119.76 162.31 21.60 o 2 16 1 2821.42 2448.10 67.98 o 3 16 1 750.36 657.69 47.85 o 4 16 1 37.68 18.72 19.95 o 5 16 1 120.97 160.80 35.35 o -5 17 1 8.45 48.62 26.69 o -4 17 1 61.30 89.09 25.40 o -3 17 1 2.02 16.97 11.13 o -2 17 1 3190.79 2924.99 73.12 o -1 17 1 0.79 84.07 34.22 o 0 17 1 2900.85 3455.78 68.44 o 1 17 1 197.95 279.32 40.32 o 2 17 1 129.34 105.02 16.37 o 3 17 1 85.83 99.94 30.82 o 4 17 1 111.57 153.69 50.26 o 5 17 1 74.05 73.79 31.74 o -5 18 1 324.00 326.36 44.97 o -4 18 1 0.81 24.73 29.73 o -3 18 1 453.05 452.54 27.16 o -2 18 1 824.48 849.04 37.59 o -1 18 1 621.53 648.88 26.86 o 0 18 1 3148.77 3208.84 66.14 o 1 18 1 4752.96 4483.85 84.04 o 2 18 1 26.91 47.36 18.09 o 3 18 1 712.39 740.11 51.93 o 4 18 1 1239.31 1228.69 70.21 o 5 18 1 39.45 44.02 29.28 o -5 19 1 219.07 253.31 44.88 o -4 19 1 24.55 32.26 33.81 o -3 19 1 1013.13 836.57 38.39 o -2 19 1 55.61 57.70 15.07 o 0 19 1 513.25 635.87 26.69 o 1 19 1 398.72 430.48 21.79 o 2 19 1 47.98 49.80 20.07 o 3 19 1 731.69 692.31 52.94 o 4 19 1 85.30 74.22 28.02 o -5 20 1 302.57 329.22 47.06 o -4 20 1 1478.41 1381.95 75.91 o -3 20 1 79.45 78.57 14.67 o -2 20 1 1.31 3.69 10.46 o -1 20 1 3505.16 3366.56 75.10 o 0 20 1 351.62 433.01 23.53 o 1 20 1 145.03 124.08 12.93 o 2 20 1 741.38 700.58 46.62 o 3 20 1 690.75 589.93 48.02 o 4 20 1 114.11 118.30 27.35 o -5 21 1 43.42 28.97 25.13 o -4 21 1 10.66 78.17 26.36 o -3 21 1 106.37 87.55 15.77 o -2 21 1 972.37 842.49 37.87 o -1 21 1 41.39 115.70 17.84 o 0 21 1 1492.16 1815.16 50.14 o 1 21 1 192.47 189.29 15.92 o 2 21 1 474.79 439.69 34.08 o 3 21 1 21.04 84.59 64.43 o 4 21 1 25.02 47.87 23.30 o -5 22 1 238.12 244.94 44.19 o -4 22 1 10.87 23.65 25.74 o -3 22 1 1616.23 1565.95 60.16 o -2 22 1 2287.23 2137.13 69.52 o -1 22 1 194.21 234.94 19.20 o 0 22 1 1230.44 1255.71 42.73 o 1 22 1 2387.73 2285.45 63.81 o 2 22 1 99.48 95.27 23.06 o 3 22 1 97.02 89.01 24.02 o 4 22 1 491.62 509.42 49.98 o -5 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