#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210099.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_2210099_Fobs loop_ _publ_author_name 'Liu, Ying' 'Dou, Jian-Min' 'Wang, Daqi' 'Zhang, Xian-Xi' 'Zhou, Lei' _publ_section_title ; Diaqua(pyridine-2,6-dicarboxylato)nickel(II) ; _journal_coeditor_code BI2056 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2208 _journal_page_last m2209 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 81.103 _cell_angle_beta 85.720 _cell_angle_gamma 83.333 _cell_length_a 4.7042 _cell_length_b 8.9656 _cell_length_c 10.3228 _exptl_crystal_F_000 264.00 _reflns_d_resolution_high 0.8385 _[local]_cod_data_source_file bi2056Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bi2056 in space group P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.75 _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 0.83 0.30 1.69 o 2 0 0 18.05 17.55 2.60 o 3 0 0 204.17 155.99 9.97 o 4 0 0 119.53 119.84 9.71 o 5 0 0 146.74 146.77 7.93 o -5 1 0 71.66 76.69 8.62 o -4 1 0 509.60 445.92 23.09 o -3 1 0 0.46 0.41 2.82 o -2 1 0 32.34 30.17 2.30 o -1 1 0 538.26 535.14 14.16 o 0 1 0 2495.79 2254.26 73.29 o 1 1 0 1548.60 1645.14 70.42 o 2 1 0 44.16 39.37 4.56 o 3 1 0 1944.84 1959.92 84.55 o 4 1 0 174.59 159.64 7.87 o 5 1 0 246.30 244.84 15.47 o -5 2 0 30.76 35.21 6.42 o -4 2 0 631.98 603.53 20.52 o -3 2 0 20.14 21.05 3.04 o -2 2 0 1638.19 1689.70 50.27 o -1 2 0 1711.12 1802.79 57.89 o 0 2 0 201.32 197.20 12.14 o 1 2 0 106.64 127.18 7.85 o 2 2 0 85.09 85.10 6.66 o 3 2 0 647.27 649.95 30.75 o 4 2 0 2.04 4.94 4.05 o 5 2 0 36.11 39.72 6.54 o -5 3 0 16.17 14.57 5.43 o -4 3 0 218.39 199.10 8.99 o -3 3 0 16.72 15.49 2.97 o -2 3 0 2122.85 2256.54 89.51 o -1 3 0 1823.03 1795.77 53.13 o 0 3 0 16.91 18.64 2.50 o 1 3 0 3549.68 3823.17 160.27 o 2 3 0 260.40 249.54 13.50 o 3 3 0 961.27 1014.10 45.79 o 4 3 0 187.30 215.55 13.78 o 5 3 0 29.64 34.80 6.38 o -4 4 0 40.04 38.47 4.41 o -3 4 0 1705.75 1816.99 54.75 o -2 4 0 648.87 692.43 22.39 o -1 4 0 841.19 920.75 28.68 o 0 4 0 7.28 4.58 2.24 o 1 4 0 1257.28 1175.48 35.78 o 2 4 0 15.95 12.55 3.53 o 3 4 0 166.16 182.89 11.57 o 4 4 0 497.13 568.61 28.46 o 5 4 0 0.92 6.94 5.59 o -4 5 0 70.56 71.20 7.89 o -3 5 0 298.79 315.39 12.39 o -2 5 0 6.43 4.67 2.74 o -1 5 0 680.52 679.47 45.38 o 0 5 0 4744.58 3350.76 97.58 o 1 5 0 209.70 210.94 8.78 o 2 5 0 45.82 46.93 3.94 o 3 5 0 1.20 4.09 3.85 o 4 5 0 220.99 259.01 15.67 o 5 5 0 5.27 -1.42 5.35 o -4 6 0 7.57 3.12 5.03 o -3 6 0 305.33 304.65 17.60 o -2 6 0 218.33 203.54 9.12 o -1 6 0 834.87 794.98 65.94 o 0 6 0 2127.95 1900.98 56.98 o 1 6 0 4.25 4.06 2.72 o 2 6 0 413.41 383.33 14.38 o 3 6 0 37.01 35.27 5.40 o 4 6 0 122.94 135.89 10.51 o -3 7 0 17.85 23.22 6.30 o -2 7 0 261.98 296.57 12.07 o -1 7 0 103.29 105.54 7.44 o 0 7 0 816.23 713.41 44.83 o 1 7 0 16.39 13.54 3.56 o 2 7 0 325.14 308.17 13.96 o 3 7 0 14.17 9.39 3.31 o 4 7 0 125.59 128.38 7.35 o -3 8 0 68.18 72.12 8.62 o -2 8 0 836.49 933.43 43.98 o -1 8 0 31.76 32.24 5.01 o 0 8 0 90.69 86.46 5.75 o 1 8 0 196.36 191.82 15.23 o 2 8 0 1.02 5.41 3.57 o 3 8 0 513.59 562.40 25.47 o 4 8 0 32.66 35.61 6.79 o -2 9 0 546.80 669.37 33.64 o -1 9 0 63.47 67.32 7.73 o 0 9 0 39.62 36.79 4.17 o 1 9 0 276.96 269.45 16.10 o 2 9 0 131.64 155.49 12.35 o 3 9 0 73.68 71.53 8.66 o 0 10 0 2.94 8.08 5.96 o 1 10 0 96.22 76.67 8.51 o 2 10 0 16.97 24.68 6.34 o -2 -10 1 237.49 233.60 15.53 o -1 -10 1 6.47 3.04 5.43 o 0 -10 1 171.09 152.30 11.95 o -3 -9 1 43.94 48.22 7.88 o -2 -9 1 276.82 290.26 17.81 o -1 -9 1 21.56 13.31 5.39 o 0 -9 1 31.55 39.55 7.07 o 1 -9 1 327.40 324.00 19.13 o -3 -8 1 42.91 31.98 6.99 o -2 -8 1 180.52 179.40 12.78 o -1 -8 1 50.84 56.62 7.28 o 0 -8 1 151.19 167.13 21.90 o 1 -8 1 743.70 802.59 26.84 o 2 -8 1 18.24 14.36 4.00 o 3 -8 1 252.41 295.85 18.36 o -4 -7 1 96.50 106.60 10.95 o -3 -7 1 256.89 281.50 18.85 o -2 -7 1 78.33 74.59 5.31 o -1 -7 1 230.23 224.97 9.72 o 0 -7 1 9.99 8.61 3.21 o 1 -7 1 450.95 454.00 42.88 o 2 -7 1 89.68 81.17 5.72 o 3 -7 1 239.69 289.77 17.67 o -4 -6 1 92.70 94.96 8.75 o -3 -6 1 381.74 425.44 15.72 o -2 -6 1 28.61 28.60 3.48 o -1 -6 1 659.52 735.84 73.09 o 0 -6 1 25.64 21.93 3.14 o 1 -6 1 362.12 353.79 25.31 o 2 -6 1 9.69 8.51 3.16 o 3 -6 1 57.24 59.36 5.13 o 4 -6 1 513.17 548.14 28.64 o -5 -5 1 92.73 109.01 10.26 o -4 -5 1 329.84 330.90 18.31 o -3 -5 1 98.71 114.36 8.76 o -2 -5 1 396.65 358.06 19.32 o -1 -5 1 1201.31 1096.87 33.96 o 0 -5 1 184.77 165.43 7.33 o 1 -5 1 210.32 216.59 9.03 o 2 -5 1 757.24 825.03 26.55 o 3 -5 1 207.79 214.29 9.52 o 4 -5 1 297.72 281.81 11.92 o -5 -4 1 124.02 129.38 10.88 o -4 -4 1 2.65 4.01 4.30 o -3 -4 1 522.67 542.92 26.27 o -2 -4 1 1057.21 1037.45 46.08 o -1 -4 1 155.81 151.08 6.67 o 0 -4 1 1396.08 1251.01 37.91 o 1 -4 1 117.43 108.54 5.56 o 2 -4 1 1677.50 1707.66 51.19 o 3 -4 1 56.86 48.75 4.31 o 4 -4 1 112.70 124.23 7.26 o -5 -3 1 122.91 137.29 11.12 o -4 -3 1 55.87 56.36 6.79 o -3 -3 1 120.03 127.21 9.19 o -2 -3 1 1388.10 1391.39 60.57 o -1 -3 1 515.86 515.52 16.84 o 0 -3 1 273.74 243.76 8.98 o 1 -3 1 440.67 464.94 15.56 o 2 -3 1 1162.44 1318.58 40.06 o 3 -3 1 833.31 839.80 26.91 o 4 -3 1 114.24 119.63 6.80 o 5 -3 1 126.14 118.17 7.19 o -5 -2 1 153.16 148.63 11.26 o -4 -2 1 508.39 509.64 25.74 o -3 -2 1 0.20 0.93 3.40 o -2 -2 1 700.01 710.94 32.51 o -1 -2 1 1143.00 999.49 43.70 o 0 -2 1 599.62 513.20 16.40 o 1 -2 1 1017.21 1050.00 31.87 o 2 -2 1 98.77 99.52 5.22 o 3 -2 1 1210.23 1181.04 36.45 o 4 -2 1 12.24 12.92 3.28 o 5 -2 1 63.47 56.67 7.77 o -5 -1 1 49.03 47.26 6.95 o -4 -1 1 1055.21 976.46 44.80 o -3 -1 1 135.60 130.93 9.36 o -2 -1 1 242.92 234.80 12.74 o -1 -1 1 1414.90 1401.24 60.26 o 0 -1 1 4811.56 4145.17 119.61 o 1 -1 1 2212.08 2309.78 67.46 o 2 -1 1 885.24 889.10 27.61 o 3 -1 1 640.94 590.93 19.57 o 4 -1 1 327.45 295.75 11.70 o 5 -1 1 70.98 67.54 7.97 o -5 0 1 0.42 3.40 4.86 o -4 0 1 354.60 309.15 17.29 o -3 0 1 502.86 456.99 16.03 o -2 0 1 245.00 214.70 12.00 o -1 0 1 4050.39 4605.16 192.28 o 0 0 1 277.82 274.49 24.08 o 1 0 1 1063.60 1165.68 34.99 o 2 0 1 1.34 1.29 1.98 o 3 0 1 1838.73 1947.66 58.06 o 4 0 1 460.52 426.89 22.35 o 5 0 1 3.94 15.98 5.59 o -5 1 1 153.73 120.11 10.12 o -4 1 1 553.52 514.23 25.94 o -3 1 1 93.36 94.18 5.13 o -2 1 1 1.76 2.60 1.68 o -1 1 1 1201.84 1385.07 34.31 o 0 1 1 1842.73 1167.63 51.48 o 1 1 1 1144.78 1180.25 51.33 o 2 1 1 554.84 569.85 26.81 o 3 1 1 245.36 262.62 14.89 o 4 1 1 540.00 570.81 28.44 o 5 1 1 1.90 1.38 4.34 o -5 2 1 162.51 141.42 11.38 o -4 2 1 180.42 179.74 12.26 o -3 2 1 633.58 639.05 20.98 o -2 2 1 30.32 34.29 2.54 o -1 2 1 1108.54 1203.37 30.07 o 0 2 1 348.15 330.77 11.44 o 1 2 1 1863.12 1972.72 84.11 o 2 2 1 1671.99 1607.98 69.52 o 3 2 1 23.12 18.56 4.34 o 4 2 1 348.99 354.11 19.24 o 5 2 1 1.33 -1.13 4.26 o -5 3 1 105.18 102.66 9.73 o -4 3 1 90.31 71.28 7.53 o -3 3 1 718.18 766.64 24.76 o -2 3 1 616.56 620.49 20.07 o -1 3 1 2298.82 2378.94 69.73 o 0 3 1 152.50 159.15 7.71 o 1 3 1 402.06 374.46 18.53 o 2 3 1 2175.64 2255.16 96.16 o 3 3 1 248.34 271.45 15.37 o 4 3 1 214.06 234.71 14.49 o 5 3 1 13.98 14.20 5.23 o -4 4 1 422.43 385.51 21.22 o -3 4 1 130.69 126.67 6.56 o -2 4 1 348.33 359.57 12.91 o -1 4 1 45.51 38.62 3.44 o 0 4 1 2720.13 2315.47 68.21 o 1 4 1 5.15 3.22 2.17 o 2 4 1 397.69 382.46 19.29 o 3 4 1 1222.89 1273.52 56.51 o 4 4 1 43.07 36.08 5.64 o 5 4 1 87.25 87.80 8.55 o -4 5 1 191.58 186.31 13.15 o -3 5 1 4.25 6.04 4.42 o -2 5 1 289.84 316.51 11.96 o -1 5 1 14.96 19.12 3.05 o 0 5 1 938.45 876.79 27.66 o 1 5 1 871.44 821.84 42.46 o 2 5 1 1091.71 1045.68 46.88 o 3 5 1 258.90 255.64 14.78 o 4 5 1 17.16 13.11 5.07 o 5 5 1 39.63 41.59 6.87 o -4 6 1 324.79 291.91 17.59 o -3 6 1 11.52 15.17 5.11 o -2 6 1 383.02 412.17 14.93 o -1 6 1 301.18 322.65 12.39 o 0 6 1 258.80 214.71 8.89 o 1 6 1 546.67 509.71 17.67 o 2 6 1 249.73 217.77 9.13 o 3 6 1 248.09 236.16 14.18 o 4 6 1 18.93 19.85 5.52 o -3 7 1 74.57 78.78 8.50 o -2 7 1 472.12 482.35 25.13 o -1 7 1 598.58 652.48 22.23 o 0 7 1 9.42 8.04 2.85 o 1 7 1 638.39 620.49 21.14 o 2 7 1 44.63 40.08 4.63 o 3 7 1 173.74 172.51 8.29 o 4 7 1 148.29 159.44 11.74 o -3 8 1 175.43 194.35 13.87 o -2 8 1 90.96 93.46 9.00 o -1 8 1 188.50 187.27 12.51 o 0 8 1 73.95 63.17 5.02 o 1 8 1 587.04 612.96 29.38 o 2 8 1 364.20 345.69 13.70 o 3 8 1 58.70 59.61 5.28 o 4 8 1 126.23 126.83 7.85 o -2 9 1 65.07 77.93 9.15 o -1 9 1 390.45 389.34 21.64 o 0 9 1 2.84 4.75 7.67 o 1 9 1 255.98 268.98 11.47 o 2 9 1 69.57 84.26 8.93 o 3 9 1 80.00 71.95 5.71 o -1 10 1 104.16 117.23 10.54 o 0 10 1 183.15 219.08 14.94 o 1 10 1 38.58 29.96 5.70 o 2 10 1 323.67 325.20 19.20 o -1 -10 2 74.40 71.28 8.87 o 0 -10 2 2.20 11.60 7.63 o -2 -9 2 5.28 0.93 5.59 o -1 -9 2 132.65 124.39 10.84 o 0 -9 2 6.21 12.05 5.43 o 1 -9 2 215.91 203.21 14.26 o 2 -9 2 156.80 139.05 12.89 o -3 -8 2 184.86 223.77 15.63 o -2 -8 2 46.86 44.54 7.48 o -1 -8 2 503.36 378.36 19.82 o 0 -8 2 332.06 305.69 17.63 o 1 -8 2 2.33 3.69 4.94 o 2 -8 2 59.65 56.39 8.62 o -4 -7 2 8.51 -1.38 5.64 o -3 -7 2 161.13 164.47 12.24 o -2 -7 2 7.85 7.88 5.07 o -1 -7 2 552.85 584.30 28.54 o 0 -7 2 761.20 792.78 36.93 o 1 -7 2 399.22 403.90 22.03 o 2 -7 2 401.46 472.26 17.47 o 3 -7 2 11.81 9.66 4.01 o -4 -6 2 19.08 30.32 6.82 o -3 -6 2 30.37 37.45 4.19 o -2 -6 2 231.66 233.29 9.72 o -1 -6 2 388.47 400.14 14.56 o 0 -6 2 481.16 520.72 20.09 o 1 -6 2 0.31 2.11 2.71 o 2 -6 2 286.87 301.20 12.11 o 3 -6 2 155.59 163.97 8.33 o 4 -6 2 42.21 35.24 5.13 o -4 -5 2 122.95 148.13 10.92 o -3 -5 2 11.38 11.25 3.73 o -2 -5 2 576.43 612.32 22.66 o -1 -5 2 933.07 828.59 115.89 o 0 -5 2 737.66 738.24 23.64 o 1 -5 2 858.50 947.45 29.97 o 2 -5 2 896.16 880.80 28.18 o 3 -5 2 3.36 4.01 3.12 o 4 -5 2 2.83 0.37 3.62 o -5 -4 2 2.93 -0.65 5.07 o -4 -4 2 300.67 338.91 18.88 o -3 -4 2 18.89 15.38 4.02 o -2 -4 2 815.33 766.38 24.43 o -1 -4 2 590.45 600.17 19.57 o 0 -4 2 939.61 910.40 28.25 o 1 -4 2 1262.40 1354.50 41.09 o 2 -4 2 210.19 205.19 8.67 o 3 -4 2 1126.84 1185.70 37.09 o 4 -4 2 156.37 151.38 8.01 o -5 -3 2 5.83 4.66 4.78 o -4 -3 2 151.86 157.11 10.94 o -3 -3 2 64.97 69.72 6.52 o -2 -3 2 12.67 12.75 3.53 o -1 -3 2 1161.42 1120.50 34.00 o 0 -3 2 119.73 133.45 5.86 o 1 -3 2 132.63 118.04 5.64 o 2 -3 2 36.91 41.78 3.66 o 3 -3 2 1714.58 1792.82 54.04 o 4 -3 2 135.70 137.77 7.38 o 5 -3 2 15.59 15.60 4.41 o -5 -2 2 54.74 46.58 6.91 o -4 -2 2 288.72 301.91 17.24 o -3 -2 2 326.06 319.27 17.00 o -2 -2 2 461.04 509.20 24.15 o -1 -2 2 4343.82 4528.38 130.27 o 0 -2 2 2147.16 1904.10 55.93 o 1 -2 2 690.10 662.59 20.91 o 2 -2 2 198.46 184.88 6.11 o 3 -2 2 696.64 705.54 23.07 o 4 -2 2 204.62 199.39 9.18 o 5 -2 2 1.57 -3.21 3.21 o -5 -1 2 34.70 33.72 8.35 o -4 -1 2 26.97 22.95 5.07 o -3 -1 2 282.55 232.72 13.30 o -2 -1 2 26.20 23.49 3.86 o -1 -1 2 22724.54 26390.12 747.98 o 0 -1 2 328.47 415.26 19.18 o 1 -1 2 17.93 21.67 2.51 o 2 -1 2 1396.88 1467.24 44.03 o 3 -1 2 77.03 63.62 4.46 o 4 -1 2 338.28 341.89 13.23 o 5 -1 2 327.23 283.62 13.91 o -5 0 2 174.72 161.46 12.41 o -4 0 2 34.50 27.74 4.87 o -3 0 2 262.08 243.72 14.27 o -2 0 2 5.60 5.84 3.12 o -1 0 2 1070.79 998.13 43.79 o 0 0 2 3309.17 3185.66 326.09 o 1 0 2 45.07 57.48 2.84 o 2 0 2 3362.47 3726.14 88.87 o 3 0 2 40.68 46.65 3.22 o 4 0 2 442.64 396.57 14.66 o 5 0 2 255.50 251.63 15.84 o -5 1 2 145.56 115.66 9.95 o -4 1 2 40.68 30.59 5.36 o -3 1 2 1289.53 1253.05 39.91 o -2 1 2 1757.98 1738.97 54.08 o -1 1 2 900.50 946.29 30.25 o 0 1 2 954.02 919.50 55.44 o 1 1 2 37.59 47.67 2.65 o 2 1 2 436.88 424.83 14.43 o 3 1 2 447.94 458.21 15.89 o 4 1 2 6.38 3.89 3.81 o 5 1 2 84.96 83.37 8.39 o -5 2 2 36.46 24.69 5.64 o -4 2 2 108.44 95.51 8.68 o -3 2 2 459.92 445.09 15.86 o -2 2 2 1264.66 1256.83 31.62 o -1 2 2 572.14 629.46 16.53 o 0 2 2 5095.98 4824.23 146.36 o 1 2 2 6.21 11.53 3.20 o 2 2 2 994.04 1054.70 46.82 o 3 2 2 2372.41 2661.39 113.71 o 4 2 2 9.32 6.74 4.66 o 5 2 2 32.04 36.14 6.66 o -5 3 2 17.26 14.37 5.64 o -4 3 2 981.91 919.95 43.25 o -3 3 2 1.80 3.88 2.65 o -2 3 2 668.78 695.52 18.44 o -1 3 2 1301.93 1384.02 34.54 o 0 3 2 459.28 384.02 17.81 o 1 3 2 579.76 564.96 26.55 o 2 3 2 19.74 15.96 3.77 o 3 3 2 2220.93 2121.31 91.34 o 4 3 2 24.89 22.42 5.44 o 5 3 2 587.27 706.10 35.24 o -4 4 2 37.00 38.87 6.38 o -3 4 2 218.14 226.58 14.17 o -2 4 2 564.81 551.97 20.87 o -1 4 2 6270.86 6407.41 183.68 o 0 4 2 16.42 13.04 2.56 o 1 4 2 282.17 247.44 13.71 o 2 4 2 357.26 330.39 17.28 o 3 4 2 535.47 566.98 27.60 o 4 4 2 2.77 9.01 4.78 o 5 4 2 11.05 12.17 5.31 o -4 5 2 77.00 70.04 8.02 o -3 5 2 7.07 9.37 4.58 o -2 5 2 352.97 357.68 19.27 o -1 5 2 1095.60 1113.64 34.35 o 0 5 2 111.51 125.84 6.24 o 1 5 2 1233.54 1207.57 37.27 o 2 5 2 387.31 354.88 18.56 o 3 5 2 263.88 264.23 15.23 o 4 5 2 314.52 332.90 18.94 o 5 5 2 29.91 28.26 6.66 o -4 6 2 0.25 0.97 5.63 o -3 6 2 854.27 952.57 45.03 o -2 6 2 7.28 9.42 5.11 o -1 6 2 177.09 199.23 8.74 o 0 6 2 144.20 118.32 6.08 o 1 6 2 610.04 533.28 18.24 o 2 6 2 145.02 128.83 9.32 o 3 6 2 60.05 53.07 6.31 o 4 6 2 296.46 304.31 17.63 o -3 7 2 847.97 899.17 43.21 o -2 7 2 182.16 191.01 13.16 o -1 7 2 9.74 9.34 4.22 o 0 7 2 927.97 902.61 28.87 o 1 7 2 5.58 10.61 3.19 o 2 7 2 1245.32 1128.35 35.43 o 3 7 2 72.58 64.84 7.24 o 4 7 2 126.36 129.20 10.35 o -3 8 2 237.01 249.54 16.47 o -2 8 2 235.43 263.20 16.93 o -1 8 2 3.89 7.95 4.90 o 0 8 2 511.57 561.13 19.44 o 1 8 2 323.62 331.15 13.10 o 2 8 2 76.58 64.85 5.13 o 3 8 2 690.92 757.28 25.70 o 4 8 2 20.55 19.53 5.96 o -2 9 2 375.62 382.27 22.10 o -1 9 2 53.98 55.31 7.69 o 0 9 2 134.57 153.79 11.78 o 1 9 2 5.75 7.35 3.41 o 2 9 2 97.72 80.55 6.05 o 3 9 2 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