#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/89/2228964.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_2228964_Fobs loop_ _publ_author_name 'Pasdar, Hoda' 'Sadat Kashani, Saghi' 'Aghabozorg, Hossein' 'Notash, Behrouz' _publ_section_title ; Benzene-1,3-diammonium bis(pyridine-2,6-dicarboxylato)nickelate(II) pentahydrate ; _journal_coeditor_code BT5430 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m193 _journal_page_last m194 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.905 _cell_angle_gamma 90.000 _cell_length_a 7.5331 _cell_length_b 18.0853 _cell_length_c 18.5776 _exptl_crystal_F_000 1236.00 _reflns_d_resolution_high 0.7278 _[local]_cod_data_source_file bt5430Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KHD25H in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.45 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 8.70 68.53 127.58 o 4 0 0 5497.05 5180.69 102.08 o 6 0 0 6550.62 6631.21 148.87 o 8 0 0 655.68 577.69 103.25 o 10 0 0 84.77 6.92 181.00 o 1 1 0 17757.14 19468.76 215.50 o 2 1 0 8809.84 8754.11 107.43 o 3 1 0 697.72 656.88 73.90 o 4 1 0 2177.07 2182.88 67.46 o 5 1 0 1395.44 1454.50 62.60 o 6 1 0 63.56 -7.20 75.06 o 7 1 0 1731.09 1759.70 89.60 o 8 1 0 6.47 6.68 70.47 o 9 1 0 27.56 -45.62 89.56 o 10 1 0 7.20 53.94 102.50 o 0 2 0 18579.97 20707.82 358.72 o 1 2 0 1918.94 2030.77 139.99 o 2 2 0 7944.60 8069.38 142.94 o 3 2 0 334.92 313.53 64.38 o 4 2 0 3506.47 3690.49 87.19 o 5 2 0 7.14 14.29 54.25 o 6 2 0 7.16 101.28 63.92 o 7 2 0 64.13 143.54 88.06 o 8 2 0 1216.41 1158.11 103.88 o 9 2 0 84.01 142.94 110.71 o 10 2 0 90.44 188.40 106.59 o 1 3 0 8404.62 8514.45 159.15 o 2 3 0 1302.36 1481.84 94.82 o 3 3 0 5662.21 5859.52 84.90 o 4 3 0 64.43 121.57 69.11 o 5 3 0 122.87 116.61 61.01 o 6 3 0 593.97 702.33 71.01 o 7 3 0 642.99 589.51 90.43 o 8 3 0 188.64 142.36 93.78 o 9 3 0 13.48 -101.94 106.07 o 10 3 0 0.11 -105.78 230.78 o 0 4 0 22388.29 21478.01 200.74 o 1 4 0 196.41 239.53 86.30 o 2 4 0 9284.13 9610.60 166.41 o 3 4 0 4909.41 5519.63 98.32 o 4 4 0 3237.84 3112.11 78.29 o 5 4 0 845.28 865.78 61.14 o 6 4 0 1371.13 1400.44 74.75 o 7 4 0 134.45 161.54 56.17 o 8 4 0 160.19 250.07 107.21 o 9 4 0 2.39 133.61 112.23 o 10 4 0 146.42 327.45 167.49 o 1 5 0 7071.95 7109.34 97.24 o 2 5 0 3618.11 3418.57 92.70 o 3 5 0 20825.10 20514.52 423.25 o 4 5 0 0.81 -53.81 53.81 o 5 5 0 1.61 -16.86 67.41 o 6 5 0 1361.17 1333.83 76.48 o 7 5 0 59.61 122.09 63.62 o 8 5 0 331.03 506.87 91.10 o 9 5 0 121.85 142.83 107.22 o 0 6 0 1524.47 1683.47 112.33 o 1 6 0 1065.06 1103.18 76.38 o 2 6 0 4177.94 4164.54 114.46 o 3 6 0 251.97 301.50 86.34 o 4 6 0 1872.11 1816.20 75.18 o 5 6 0 320.72 370.76 82.37 o 6 6 0 1066.64 1016.03 58.01 o 7 6 0 0.93 -17.52 64.15 o 8 6 0 70.69 41.71 72.83 o 9 6 0 1.89 -20.56 91.19 o 1 7 0 2970.10 2959.80 82.41 o 2 7 0 8631.59 8436.56 96.44 o 3 7 0 285.20 368.09 84.77 o 4 7 0 314.69 340.78 69.17 o 5 7 0 1007.26 882.98 74.04 o 6 7 0 1162.70 1190.08 73.21 o 7 7 0 456.18 497.87 72.23 o 8 7 0 19.44 54.62 78.64 o 9 7 0 16.70 100.68 94.62 o 0 8 0 676.42 605.76 100.88 o 1 8 0 4752.73 4666.42 90.46 o 2 8 0 8213.83 8368.51 91.70 o 3 8 0 7674.48 7766.66 98.60 o 4 8 0 120.75 140.34 87.29 o 5 8 0 59.99 187.12 74.68 o 6 8 0 980.81 1005.18 64.51 o 7 8 0 79.22 87.75 75.31 o 8 8 0 52.64 178.44 81.80 o 9 8 0 442.06 677.00 120.47 o 1 9 0 45.82 33.89 72.62 o 2 9 0 28359.12 27627.89 463.21 o 3 9 0 1509.29 1493.33 71.39 o 4 9 0 531.76 504.85 88.86 o 5 9 0 112.12 102.38 90.96 o 6 9 0 971.18 1026.09 83.38 o 7 9 0 464.31 532.81 76.90 o 8 9 0 455.41 450.03 112.22 o 9 9 0 6.43 119.85 93.03 o 0 10 0 2068.53 2080.86 68.95 o 1 10 0 3733.47 3707.28 67.11 o 2 10 0 339.15 343.80 61.48 o 3 10 0 23.23 97.34 61.34 o 4 10 0 146.88 203.24 63.11 o 5 10 0 2263.14 2236.52 150.69 o 6 10 0 1397.66 1446.93 73.46 o 7 10 0 32.80 65.51 77.87 o 8 10 0 32.45 -23.54 73.75 o 9 10 0 71.56 91.45 97.13 o 1 11 0 5775.42 5857.86 84.01 o 2 11 0 686.61 729.15 70.13 o 3 11 0 555.18 486.00 72.61 o 4 11 0 122.95 91.44 63.56 o 5 11 0 1042.01 1030.31 63.46 o 6 11 0 971.32 1007.56 65.18 o 7 11 0 46.27 162.99 75.49 o 8 11 0 10.40 69.19 85.49 o 9 11 0 3.77 93.31 99.24 o 0 12 0 1311.80 1253.77 92.76 o 1 12 0 4929.06 4714.71 81.08 o 2 12 0 713.10 664.05 73.94 o 3 12 0 99.54 64.54 70.95 o 4 12 0 238.10 333.97 84.88 o 5 12 0 1326.28 1333.92 65.25 o 6 12 0 15.71 -4.84 53.27 o 7 12 0 4.18 34.73 61.69 o 8 12 0 25.77 64.34 77.56 o 1 13 0 1840.78 1812.28 67.42 o 2 13 0 1978.34 1897.18 62.73 o 3 13 0 1539.60 1582.61 68.75 o 4 13 0 497.74 543.78 63.49 o 5 13 0 70.56 107.24 74.54 o 6 13 0 479.22 506.49 59.81 o 7 13 0 5.52 65.76 70.22 o 8 13 0 49.92 202.59 67.09 o 0 14 0 37.00 40.81 89.53 o 1 14 0 1901.89 1838.76 69.06 o 2 14 0 1111.50 1113.29 79.62 o 3 14 0 22.81 27.89 60.24 o 4 14 0 662.72 648.42 70.00 o 5 14 0 1076.48 1069.41 80.53 o 6 14 0 21.84 -18.90 55.77 o 7 14 0 42.42 125.98 71.23 o 8 14 0 11.30 65.46 80.36 o 1 15 0 143.06 160.39 59.64 o 2 15 0 678.38 746.23 71.29 o 3 15 0 834.24 814.38 74.76 o 4 15 0 31.83 15.20 75.26 o 5 15 0 35.17 42.86 66.92 o 6 15 0 109.75 209.03 81.07 o 7 15 0 23.26 27.36 69.76 o 8 15 0 37.16 65.26 88.16 o 0 16 0 1729.23 1657.31 90.13 o 1 16 0 156.93 127.40 63.75 o 2 16 0 109.19 64.19 64.00 o 3 16 0 86.80 157.65 71.31 o 4 16 0 4.24 18.60 66.76 o 5 16 0 558.51 518.47 78.53 o 6 16 0 0.41 71.36 73.40 o 7 16 0 7.99 24.80 82.58 o 1 17 0 185.44 162.93 73.24 o 2 17 0 1052.72 1122.12 65.75 o 3 17 0 6.90 10.63 78.00 o 4 17 0 2059.40 1918.14 81.52 o 5 17 0 4.29 79.24 74.60 o 6 17 0 5.80 15.19 92.59 o 7 17 0 61.48 81.80 78.54 o 0 18 0 27.03 42.10 66.32 o 1 18 0 544.48 608.21 76.31 o 2 18 0 5.47 131.07 78.63 o 3 18 0 27.60 55.35 78.16 o 4 18 0 196.82 101.21 83.51 o 5 18 0 463.31 539.83 88.09 o 6 18 0 5.27 111.54 89.98 o 1 19 0 128.59 207.32 79.44 o 2 19 0 157.32 300.89 78.02 o 3 19 0 9.63 75.89 81.78 o 4 19 0 34.46 29.90 83.77 o 5 19 0 0.11 16.04 92.80 o 6 19 0 2.42 117.24 91.59 o 0 20 0 436.18 452.95 132.67 o 1 20 0 1144.48 1208.08 82.38 o 2 20 0 20.76 -27.14 72.70 o 3 20 0 126.17 38.23 73.51 o 4 20 0 45.10 144.82 87.86 o 5 20 0 68.86 126.58 82.95 o 6 20 0 17.07 119.02 168.19 o 1 21 0 69.01 29.25 73.81 o 2 21 0 330.02 431.19 83.96 o 3 21 0 181.21 181.95 85.51 o 4 21 0 214.79 233.21 90.11 o 5 21 0 86.47 102.53 94.68 o 0 22 0 227.53 92.87 147.99 o 1 22 0 291.98 318.07 248.20 o 2 22 0 39.01 75.18 88.57 o 3 22 0 100.08 176.55 87.85 o 4 22 0 113.45 21.97 90.53 o 1 23 0 93.96 40.64 112.88 o 2 23 0 2.26 27.10 94.77 o 3 23 0 40.61 -94.76 101.75 o 0 24 0 144.77 187.45 162.38 o 1 24 0 35.86 54.06 114.54 o 2 24 0 7.20 -39.17 103.04 o -9 0 1 348.92 296.49 111.63 o -7 0 1 237.72 136.56 92.41 o -5 0 1 3578.05 3501.09 102.86 o -3 0 1 555.25 599.64 139.51 o 1 0 1 21256.63 23481.58 212.66 o 3 0 1 86.33 70.38 98.77 o 5 0 1 4685.77 4771.68 73.23 o 7 0 1 1492.66 1355.35 129.47 o 9 0 1 286.96 274.28 154.20 o -10 1 1 47.94 95.02 101.97 o -9 1 1 21.66 106.03 105.25 o -8 1 1 20.27 34.94 96.66 o -7 1 1 693.21 690.03 91.79 o -6 1 1 2654.17 2678.51 163.41 o -5 1 1 40.42 117.95 69.90 o -4 1 1 631.93 517.48 63.14 o -3 1 1 359.33 366.57 82.54 o -2 1 1 5876.15 5911.38 109.21 o -1 1 1 1125.06 1340.95 199.69 o 1 1 1 691.40 737.10 77.25 o 2 1 1 82.39 150.60 67.94 o 3 1 1 4411.36 4345.33 67.31 o 4 1 1 8747.56 9197.05 163.73 o 5 1 1 1805.49 1841.50 62.91 o 6 1 1 77.68 34.33 91.96 o 7 1 1 900.94 846.18 90.15 o 8 1 1 249.63 333.31 100.25 o 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1834.68 103.07 o 1 3 1 1604.70 1704.60 109.24 o 2 3 1 2114.21 2104.85 110.83 o 3 3 1 7.09 -8.70 76.01 o 4 3 1 910.14 939.19 68.49 o 5 3 1 904.91 957.65 63.60 o 6 3 1 718.66 788.77 64.28 o 7 3 1 310.16 382.49 71.31 o 8 3 1 706.70 724.36 142.60 o 9 3 1 1.47 23.65 113.65 o -10 4 1 82.32 217.32 176.53 o -9 4 1 974.82 1020.22 102.74 o -8 4 1 318.55 388.48 97.06 o -7 4 1 4.55 33.73 63.52 o -6 4 1 93.23 132.45 57.94 o -5 4 1 1423.62 1354.85 68.83 o -4 4 1 663.11 658.28 62.80 o -3 4 1 5557.65 5516.31 205.26 o -2 4 1 3168.61 3242.80 113.69 o -1 4 1 28876.63 28944.44 558.29 o 0 4 1 3821.61 3946.31 102.69 o 1 4 1 47913.59 44554.04 243.05 o 2 4 1 515.19 505.50 98.38 o 3 4 1 1287.50 1296.64 79.41 o 4 4 1 3431.71 3676.15 76.54 o 5 4 1 1922.53 1928.65 72.58 o 6 4 1 191.16 173.63 71.30 o 7 4 1 264.50 192.06 61.81 o 8 4 1 20.63 0.91 95.89 o 9 4 1 34.21 193.89 107.86 o -10 5 1 114.77 201.80 189.18 o -9 5 1 7.49 189.20 88.45 o -8 5 1 299.45 154.33 145.19 o -7 5 1 1040.44 1035.13 73.01 o -6 5 1 1905.95 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81.02 148.70 109.78 o -8 7 1 1103.77 1136.46 82.50 o -7 7 1 1182.17 1322.56 69.42 o -6 7 1 10.96 48.55 61.60 o -5 7 1 1204.78 1205.38 74.00 o -4 7 1 468.17 518.01 70.05 o -3 7 1 853.17 880.59 75.08 o -2 7 1 6286.91 6192.62 75.59 o -1 7 1 5379.94 5385.54 75.66 o 0 7 1 2497.45 2619.78 75.51 o 1 7 1 1.32 -6.26 71.81 o 2 7 1 10893.46 10979.58 114.16 o 3 7 1 6330.19 6311.15 102.15 o 4 7 1 3263.55 3110.26 65.94 o 5 7 1 441.16 463.80 60.87 o 6 7 1 110.66 148.31 61.32 o 7 7 1 282.56 304.61 85.43 o 8 7 1 80.26 120.76 66.09 o 9 7 1 250.36 359.40 118.13 o -9 8 1 121.54 -43.06 119.34 o -8 8 1 974.12 933.50 84.43 o -7 8 1 30.04 -21.32 79.51 o -6 8 1 148.24 182.61 72.53 o -5 8 1 1349.72 1392.98 95.71 o -4 8 1 212.28 273.06 82.49 o -3 8 1 498.39 509.76 62.95 o -2 8 1 40.73 67.90 75.49 o -1 8 1 2146.62 2172.40 61.51 o 0 8 1 41.06 23.52 62.54 o 1 8 1 9677.14 9581.33 91.55 o 2 8 1 128.75 140.03 62.73 o 3 8 1 0.17 -6.54 69.96 o 4 8 1 385.49 394.59 72.58 o 5 8 1 785.63 822.56 75.55 o 6 8 1 1481.73 1449.90 70.61 o 7 8 1 17.07 71.12 72.78 o 8 8 1 386.74 392.51 82.90 o 9 8 1 76.56 198.10 83.27 o -9 9 1 20.94 292.13 115.49 o -8 9 1 29.56 27.00 75.71 o -7 9 1 1068.12 955.95 78.56 o -6 9 1 2125.29 1975.63 73.97 o -5 9 1 927.09 843.35 91.69 o -4 9 1 89.57 101.28 85.44 o -3 9 1 1213.53 1231.35 65.63 o -2 9 1 52.39 49.74 61.87 o -1 9 1 1928.72 1946.32 63.42 o 0 9 1 11.02 6.24 63.11 o 1 9 1 310.34 285.03 64.64 o 2 9 1 247.45 303.39 72.79 o 3 9 1 4255.09 4137.63 74.97 o 4 9 1 30.72 102.36 80.87 o 5 9 1 198.78 212.60 73.04 o 6 9 1 58.22 141.77 69.22 o 7 9 1 771.70 829.27 65.74 o 8 9 1 8.71 27.57 82.73 o 9 9 1 10.09 -33.51 98.12 o -9 10 1 61.74 131.33 91.50 o -8 10 1 160.46 180.73 85.03 o -7 10 1 70.29 37.05 64.53 o -6 10 1 23.18 -29.10 64.20 o -5 10 1 51.29 133.50 87.07 o -4 10 1 492.01 514.06 72.65 o -3 10 1 6.58 -34.44 60.67 o -2 10 1 2134.88 2134.43 67.23 o -1 10 1 27.58 25.42 59.74 o 0 10 1 8707.22 8527.67 69.54 o 1 10 1 1496.03 1507.86 73.84 o 2 10 1 4604.00 4565.49 125.02 o 3 10 1 787.87 741.83 73.13 o 4 10 1 989.69 950.27 91.86 o 5 10 1 847.30 826.19 73.52 o 6 10 1 1791.50 1895.19 73.49 o 7 10 1 163.99 205.41 75.98 o 8 10 1 9.39 46.97 81.24 o 9 10 1 25.74 124.17 98.66 o -9 11 1 74.01 154.91 105.18 o -8 11 1 188.41 228.28 85.02 o -7 11 1 717.53 634.65 76.58 o -6 11 1 293.38 345.02 63.75 o -5 11 1 5294.51 5053.95 81.46 o -4 11 1 353.84 410.38 73.59 o -3 11 1 1129.98 1191.30 88.31 o -2 11 1 560.87 566.57 69.87 o -1 11 1 3585.12 3533.84 67.63 o 0 11 1 83.70 67.43 55.83 o 1 11 1 38.57 111.38 72.01 o 2 11 1 2862.63 2843.33 76.52 o 3 11 1 2356.89 2225.39 69.78 o 4 11 1 1615.20 1542.58 67.40 o 5 11 1 111.77 172.63 90.29 o 6 11 1 6.37 98.90 64.73 o 7 11 1 201.26 281.39 70.24 o 8 11 1 83.19 209.76 80.44 o 9 11 1 11.39 94.56 187.21 o -8 12 1 290.24 337.75 77.24 o -7 12 1 0.11 -41.43 67.88 o -6 12 1 4.60 36.92 92.68 o -5 12 1 577.04 555.79 64.22 o -4 12 1 114.76 210.42 69.82 o -3 12 1 80.56 107.48 62.78 o -2 12 1 1500.17 1480.43 67.90 o -1 12 1 318.05 433.45 60.37 o 0 12 1 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