#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/85/2238530.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_2238530_Fobs loop_ _publ_author_name 'Luo, Feihua' 'Du, Huirong' 'Yang, Li' 'Zhang, Ping' _publ_section_title ; catena-Poly[{\m-N'-[2-(carboxylatomethoxy)benzylidene]-2-hydroxybenzohydrazidato}(methanol-\kO)nickel(II)] ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m523 _journal_volume 69 _journal_year 2013 _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 102.589 _cell_angle_gamma 90.000 _cell_length_a 10.0877 _cell_length_b 8.1922 _cell_length_c 20.5698 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file lh5646Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LFX01_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 216.54 _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 34410.95 33939.59 375.29 o 2 0 0 18404.06 19042.58 210.22 o 3 0 0 771.90 739.61 16.46 o 4 0 0 23.75 21.23 3.51 o 5 0 0 4215.88 4219.08 63.25 o 6 0 0 1134.90 1165.38 38.73 o 7 0 0 2641.72 2540.10 56.05 o 8 0 0 756.55 832.83 32.85 o 9 0 0 1056.44 1016.57 47.20 o 10 0 0 725.21 724.08 41.96 o 11 0 0 446.46 455.01 33.47 o 1 1 0 4931.36 5049.27 44.50 o 2 1 0 2800.46 2732.47 21.69 o 3 1 0 49.89 80.02 4.65 o 4 1 0 3822.14 3986.44 35.33 o 5 1 0 7569.89 8324.61 62.35 o 6 1 0 212.14 219.12 10.04 o 7 1 0 146.25 126.57 9.85 o 8 1 0 1263.95 1334.59 29.79 o 9 1 0 104.29 112.60 12.60 o 10 1 0 93.14 74.13 9.40 o 11 1 0 2.21 5.76 3.64 o 0 2 0 724.60 759.96 17.74 o 1 2 0 20.87 35.25 2.40 o 2 2 0 1991.06 1775.19 23.50 o 3 2 0 4327.36 4231.41 32.19 o 4 2 0 9256.25 8913.35 60.72 o 5 2 0 1471.52 1300.01 30.24 o 6 2 0 1450.20 1468.96 25.23 o 7 2 0 2278.30 2295.23 37.42 o 8 2 0 222.85 232.05 12.75 o 9 2 0 985.20 1045.28 30.24 o 10 2 0 52.99 66.77 8.85 o 11 2 0 301.83 328.80 19.54 o 1 3 0 97.45 91.62 2.78 o 2 3 0 185.33 178.36 4.94 o 3 3 0 782.01 882.73 14.68 o 4 3 0 178.94 159.79 5.95 o 5 3 0 51.21 58.40 4.34 o 6 3 0 265.93 291.62 10.75 o 7 3 0 1753.44 1777.41 32.84 o 8 3 0 2187.48 2124.04 47.82 o 9 3 0 290.28 273.43 16.65 o 10 3 0 12.85 7.53 2.73 o 11 3 0 11.12 2.54 5.46 o 0 4 0 2859.39 2714.15 44.30 o 1 4 0 899.93 840.06 12.80 o 2 4 0 3520.91 3426.76 32.70 o 3 4 0 8009.03 8211.89 54.39 o 4 4 0 2743.74 2754.76 42.50 o 5 4 0 2512.69 2589.00 32.83 o 6 4 0 430.73 433.61 13.16 o 7 4 0 338.46 331.16 16.64 o 8 4 0 585.92 636.54 25.19 o 9 4 0 528.53 565.80 24.73 o 10 4 0 212.13 268.15 20.59 o 1 5 0 207.21 222.43 7.65 o 2 5 0 0.16 4.23 1.24 o 3 5 0 252.98 250.87 11.57 o 4 5 0 659.84 675.45 18.88 o 5 5 0 242.67 230.94 10.24 o 6 5 0 47.09 50.85 7.11 o 7 5 0 25.81 19.73 3.87 o 8 5 0 231.42 251.92 18.07 o 9 5 0 226.42 205.21 18.92 o 10 5 0 127.09 110.86 31.43 o 0 6 0 1401.36 1371.03 63.17 o 1 6 0 278.55 276.63 18.75 o 2 6 0 750.66 752.65 28.11 o 3 6 0 1541.62 1649.32 36.03 o 4 6 0 943.30 952.52 27.67 o 5 6 0 833.90 859.85 24.40 o 6 6 0 1167.34 1240.23 47.82 o 7 6 0 137.53 157.12 17.17 o 8 6 0 257.54 285.99 23.99 o 9 6 0 56.71 33.10 7.96 o 1 7 0 55.54 57.88 14.88 o 2 7 0 28.78 22.07 6.17 o 3 7 0 5.50 11.41 4.28 o 4 7 0 73.99 78.23 11.20 o 5 7 0 10.96 4.54 2.78 o 6 7 0 509.54 568.30 27.32 o 7 7 0 15.89 17.79 4.47 o 8 7 0 4.64 4.62 2.99 o 0 8 0 28.85 22.00 10.82 o 1 8 0 30.08 29.06 7.16 o 2 8 0 11.64 8.30 5.65 o 3 8 0 44.81 42.41 7.63 o 4 8 0 36.20 33.82 6.67 o 5 8 0 1.61 4.83 3.15 o 6 8 0 2.95 6.00 3.02 o 1 9 0 0.04 -3.35 3.35 o 2 9 0 124.88 130.40 18.91 o 3 9 0 152.30 170.74 18.78 o 4 9 0 252.93 278.96 27.17 o -11 1 1 1.78 -1.35 4.23 o -10 1 1 1.18 -1.16 2.18 o -9 1 1 11.26 5.69 2.67 o -8 1 1 7.34 3.23 2.33 o -7 1 1 210.93 205.88 10.47 o -6 1 1 15.74 20.23 2.36 o -5 1 1 1037.87 1192.62 16.36 o -4 1 1 946.23 985.19 14.50 o -3 1 1 14.43 16.69 2.31 o -2 1 1 4705.67 4726.02 35.52 o -1 1 1 10910.81 11245.29 89.89 o 0 1 1 11582.40 11598.19 104.26 o 1 1 1 8338.93 8114.06 156.60 o 2 1 1 9674.94 9683.09 96.38 o 3 1 1 9827.44 9893.98 69.24 o 4 1 1 3367.39 3071.55 34.26 o 5 1 1 2019.02 1772.85 27.78 o 6 1 1 2911.52 2918.51 39.98 o 7 1 1 1635.37 1666.94 31.75 o 8 1 1 424.38 429.97 16.38 o 9 1 1 2078.81 2133.59 50.69 o 10 1 1 1073.26 1080.85 37.29 o 11 1 1 618.17 672.19 30.13 o -11 2 1 17.25 15.91 3.61 o -10 2 1 2.52 6.98 3.17 o -9 2 1 557.47 559.84 21.26 o -8 2 1 880.81 871.75 25.62 o -7 2 1 19.02 7.09 2.40 o -6 2 1 38.30 19.13 2.75 o -5 2 1 64.13 69.08 4.61 o -4 2 1 271.81 294.71 7.39 o -3 2 1 59.65 70.05 3.67 o -2 2 1 75.26 69.46 3.00 o -1 2 1 12.08 10.75 2.25 o 0 2 1 2105.20 2040.61 17.61 o 1 2 1 5249.25 5701.48 40.28 o 2 2 1 132.75 124.51 4.94 o 3 2 1 2546.67 2585.06 24.50 o 4 2 1 1123.27 1137.81 18.43 o 5 2 1 3409.59 3453.13 45.43 o 6 2 1 374.97 340.75 12.67 o 7 2 1 22.47 20.66 5.36 o 8 2 1 708.98 649.47 22.39 o 9 2 1 17.58 10.59 2.98 o 10 2 1 5.96 0.11 3.91 o 11 2 1 16.23 17.25 3.88 o -11 3 1 28.82 18.67 2.90 o -10 3 1 16.59 14.61 3.53 o -9 3 1 57.91 47.06 7.79 o -8 3 1 764.76 697.84 26.04 o -7 3 1 271.57 295.07 12.35 o -6 3 1 42.88 34.70 3.63 o -5 3 1 556.23 579.65 12.64 o -4 3 1 1219.78 1195.79 17.07 o -3 3 1 451.76 434.31 8.37 o -2 3 1 5.92 4.86 0.84 o -1 3 1 1099.36 1236.97 21.33 o 0 3 1 26.28 21.47 1.78 o 1 3 1 195.63 186.68 5.39 o 2 3 1 862.25 792.73 13.69 o 3 3 1 2512.31 2557.15 24.62 o 4 3 1 3451.77 3492.99 32.14 o 5 3 1 1550.98 1596.35 22.21 o 6 3 1 4754.82 4758.76 53.48 o 7 3 1 103.69 96.44 8.34 o 8 3 1 351.55 358.19 18.41 o 9 3 1 1216.28 1257.10 38.68 o 10 3 1 231.67 245.38 19.18 o 11 3 1 209.11 234.59 20.95 o -10 4 1 346.32 290.83 23.40 o -9 4 1 374.63 366.06 19.39 o -8 4 1 641.74 667.93 25.66 o -7 4 1 824.02 864.17 27.68 o -6 4 1 1893.28 1900.68 29.22 o -5 4 1 2821.95 2718.16 33.47 o -4 4 1 5139.23 5264.62 40.79 o -3 4 1 676.57 671.43 15.18 o -2 4 1 1565.68 1605.11 20.31 o -1 4 1 67.30 49.98 4.26 o 0 4 1 935.62 848.92 10.70 o 1 4 1 985.27 974.68 14.29 o 2 4 1 2567.91 2699.86 25.46 o 3 4 1 2083.84 2131.25 25.53 o 4 4 1 12.07 22.20 2.86 o 5 4 1 448.19 488.71 12.19 o 6 4 1 0.80 0.82 1.93 o 7 4 1 12.62 15.96 5.07 o 8 4 1 554.80 518.07 22.65 o 9 4 1 8.57 8.86 2.85 o 10 4 1 37.12 36.34 7.47 o -10 5 1 6.18 4.89 3.78 o -9 5 1 117.98 107.85 16.18 o -8 5 1 111.97 118.34 15.23 o -7 5 1 448.67 433.44 22.68 o -6 5 1 0.28 0.09 1.82 o -5 5 1 34.42 29.65 4.58 o -4 5 1 55.98 52.89 5.30 o -3 5 1 1737.85 1759.49 29.59 o -2 5 1 2229.93 2280.91 37.09 o -1 5 1 473.18 487.53 14.80 o 0 5 1 1066.69 1084.53 17.22 o 1 5 1 1675.86 1697.50 23.70 o 2 5 1 4550.14 4838.98 49.59 o 3 5 1 174.99 142.66 10.28 o 4 5 1 497.24 441.43 13.93 o 5 5 1 402.48 399.16 15.85 o 6 5 1 1144.45 1180.70 29.76 o 7 5 1 1893.56 2022.13 54.07 o 8 5 1 764.32 776.43 33.97 o 9 5 1 577.84 564.52 29.47 o -9 6 1 61.61 69.21 14.57 o -8 6 1 240.96 285.04 26.25 o -7 6 1 238.04 239.87 17.51 o -6 6 1 536.61 548.61 21.55 o -5 6 1 576.66 575.25 19.37 o -4 6 1 937.15 958.55 27.73 o -3 6 1 1262.31 1262.39 31.07 o -2 6 1 1075.64 1011.49 38.94 o -1 6 1 1383.44 1316.08 32.16 o 0 6 1 1359.64 1414.97 57.22 o 1 6 1 1195.50 1147.20 40.86 o 2 6 1 294.88 284.40 15.67 o 3 6 1 156.59 134.21 11.73 o 4 6 1 408.84 428.21 18.15 o 5 6 1 273.43 269.81 12.76 o 6 6 1 380.65 379.09 21.48 o 7 6 1 319.45 334.47 20.69 o 8 6 1 14.03 6.26 4.31 o 9 6 1 0.83 4.72 3.66 o -8 7 1 85.61 53.15 10.19 o -7 7 1 91.60 83.36 12.74 o -6 7 1 37.57 40.76 9.03 o -5 7 1 0.68 -1.50 2.04 o -4 7 1 0.45 -2.50 2.50 o -3 7 1 13.73 5.58 2.88 o -2 7 1 12.86 17.45 4.22 o -1 7 1 1.37 3.82 3.10 o 0 7 1 4.03 2.05 3.82 o 1 7 1 68.54 67.34 17.20 o 2 7 1 187.05 196.73 17.09 o 3 7 1 0.88 4.41 4.87 o 4 7 1 91.05 70.89 10.33 o 5 7 1 103.24 110.68 11.58 o 6 7 1 768.86 826.06 36.37 o 7 7 1 126.74 108.52 15.34 o 8 7 1 0.75 -2.49 3.12 o -6 8 1 717.62 781.56 33.79 o -5 8 1 466.63 492.86 22.23 o -4 8 1 384.83 409.36 24.24 o -3 8 1 618.59 648.73 29.78 o -2 8 1 617.93 643.74 35.04 o -1 8 1 853.35 913.58 42.17 o 0 8 1 556.79 555.81 41.79 o 1 8 1 443.28 473.75 29.52 o 2 8 1 54.66 41.29 9.75 o 3 8 1 219.00 226.70 17.77 o 4 8 1 181.33 170.49 18.36 o 5 8 1 76.78 90.89 11.75 o 6 8 1 84.92 75.14 9.97 o -4 9 1 3.14 -1.15 2.97 o -3 9 1 89.85 79.15 11.51 o -2 9 1 102.29 91.90 13.17 o -1 9 1 172.54 131.15 15.98 o 0 9 1 46.28 37.84 7.62 o 1 9 1 23.28 11.20 4.01 o 2 9 1 47.15 24.23 6.39 o 3 9 1 2.45 -5.13 5.13 o 4 9 1 15.91 10.13 3.66 o -11 0 2 652.15 681.46 41.30 o -10 0 2 266.91 282.70 24.06 o -9 0 2 471.01 490.79 31.30 o -8 0 2 1076.24 987.60 34.96 o -7 0 2 2008.73 1996.88 39.08 o -6 0 2 1393.00 1412.02 29.26 o -5 0 2 612.65 745.27 17.24 o -4 0 2 1809.69 1641.91 32.67 o -3 0 2 4380.33 4462.16 44.82 o -2 0 2 23568.73 24070.46 475.02 o -1 0 2 784.50 752.20 12.58 o 0 0 2 100.27 343.94 12.97 o 1 0 2 8241.51 8410.14 121.09 o 2 0 2 178.31 159.38 8.07 o 3 0 2 522.70 501.72 16.37 o 4 0 2 13.13 12.78 3.45 o 5 0 2 1238.69 1291.78 33.88 o 6 0 2 112.68 113.17 12.60 o 7 0 2 2.28 -1.70 2.81 o 8 0 2 90.32 68.94 10.54 o 9 0 2 923.50 946.74 47.40 o 10 0 2 257.39 258.47 23.81 o 11 0 2 173.64 192.76 26.86 o -11 1 2 18.57 14.66 3.98 o -10 1 2 7.85 9.15 3.97 o -9 1 2 0.77 4.17 2.43 o -8 1 2 0.15 2.95 2.36 o -7 1 2 178.61 206.49 7.88 o -6 1 2 318.77 353.21 9.85 o -5 1 2 1094.90 1092.48 15.73 o -4 1 2 43.90 23.36 2.16 o -3 1 2 5352.40 5528.59 39.24 o -2 1 2 41.38 71.30 3.20 o -1 1 2 4165.15 4445.40 60.98 o 0 1 2 6.54 -4.10 4.10 o 1 1 2 280.55 241.54 8.32 o 2 1 2 1956.11 1813.89 20.26 o 3 1 2 273.08 292.09 8.74 o 4 1 2 80.21 80.25 6.09 o 5 1 2 21.92 31.85 4.46 o 6 1 2 1.81 3.08 1.42 o 7 1 2 2.65 4.85 1.88 o 8 1 2 553.08 548.03 20.83 o 9 1 2 84.95 64.26 9.12 o 10 1 2 35.76 32.90 6.37 o 11 1 2 3.21 6.80 6.20 o -11 2 2 706.67 726.92 30.59 o -10 2 2 1083.81 1104.18 36.80 o -9 2 2 1782.46 1835.26 56.48 o -8 2 2 1014.73 1153.05 29.41 o -7 2 2 1985.94 1932.65 31.34 o -6 2 2 2626.73 2617.99 35.26 o -5 2 2 2705.78 2501.63 27.11 o -4 2 2 2914.71 3020.22 27.44 o -3 2 2 2007.98 2046.52 18.41 o -2 2 2 462.49 448.46 6.56 o -1 2 2 5300.66 5449.61 63.79 o 0 2 2 2805.47 2888.90 28.72 o 1 2 2 12698.27 13468.72 124.12 o 2 2 2 82.30 102.92 4.34 o 3 2 2 159.84 135.36 5.63 o 4 2 2 840.80 864.56 18.30 o 5 2 2 27.06 26.73 3.69 o 6 2 2 206.77 180.24 9.70 o 7 2 2 163.74 192.22 10.81 o 8 2 2 239.92 259.28 13.77 o 9 2 2 67.16 63.08 9.47 o 10 2 2 30.89 19.22 4.47 o 11 2 2 24.74 16.59 3.83 o -11 3 2 0.37 5.65 2.85 o -10 3 2 238.09 204.43 18.08 o -9 3 2 293.28 284.32 16.70 o -8 3 2 11.79 12.27 2.67 o -7 3 2 97.55 104.69 8.07 o -6 3 2 2.88 2.64 1.42 o -5 3 2 869.85 971.51 16.53 o -4 3 2 1044.76 1131.87 16.39 o -3 3 2 1378.44 1362.06 15.19 o -2 3 2 246.43 216.64 6.26 o -1 3 2 593.63 516.97 9.09 o 0 3 2 6.77 14.29 1.70 o 1 3 2 4200.50 4153.08 31.07 o 2 3 2 224.64 189.91 6.63 o 3 3 2 578.30 507.83 11.69 o 4 3 2 3536.60 3568.10 33.09 o 5 3 2 986.64 980.24 17.21 o 6 3 2 975.52 871.64 21.39 o 7 3 2 44.64 43.44 4.91 o 8 3 2 424.70 397.46 19.75 o 9 3 2 244.98 246.11 16.74 o 10 3 2 135.53 129.60 14.22 o -10 4 2 165.23 186.58 17.19 o -9 4 2 448.59 449.63 21.48 o -8 4 2 347.69 345.86 17.65 o -7 4 2 159.26 162.13 12.15 o -6 4 2 811.75 871.52 19.16 o -5 4 2 320.76 333.46 10.63 o -4 4 2 597.25 547.56 10.84 o -3 4 2 764.28 741.68 15.36 o -2 4 2 2587.32 2589.61 25.86 o -1 4 2 1210.14 1215.50 18.57 o 0 4 2 24.30 28.50 2.40 o 1 4 2 797.88 833.62 13.76 o 2 4 2 57.57 78.70 3.96 o 3 4 2 37.03 45.90 4.66 o 4 4 2 63.50 69.45 4.86 o 5 4 2 1.88 0.66 1.38 o 6 4 2 142.39 143.61 9.29 o 7 4 2 120.01 113.30 12.25 o 8 4 2 557.50 525.61 23.23 o 9 4 2 4.29 3.89 4.04 o 10 4 2 174.72 177.71 15.32 o -10 5 2 65.87 57.57 9.67 o -9 5 2 20.47 10.97 6.00 o -8 5 2 377.68 401.99 26.60 o -7 5 2 26.22 17.82 4.38 o -6 5 2 101.06 96.42 8.97 o -5 5 2 550.92 549.57 16.07 o -4 5 2 1268.71 1251.60 23.67 o -3 5 2 4169.19 4223.84 48.51 o -2 5 2 2540.21 2510.12 39.53 o -1 5 2 2456.38 2419.37 36.07 o 0 5 2 2046.91 1980.19 31.81 o 1 5 2 1314.87 1287.81 18.41 o 2 5 2 1685.47 1699.64 27.49 o 3 5 2 216.76 167.97 12.12 o 4 5 2 701.31 687.34 17.85 o 5 5 2 576.28 553.72 18.19 o 6 5 2 445.12 467.81 18.20 o 7 5 2 770.42 850.19 34.19 o 8 5 2 253.07 243.52 17.69 o 9 5 2 472.49 523.82 28.73 o -9 6 2 39.82 41.68 13.13 o -8 6 2 456.36 434.82 29.56 o -7 6 2 279.34 293.60 18.58 o -6 6 2 126.92 122.41 11.82 o -5 6 2 273.75 253.45 12.23 o -4 6 2 242.88 245.95 13.19 o -3 6 2 198.70 207.77 14.58 o -2 6 2 2875.69 2966.34 47.76 o -1 6 2 0.45 -1.50 1.50 o 0 6 2 0.43 -0.91 2.04 o 1 6 2 241.65 206.96 16.30 o 2 6 2 398.15 360.66 17.18 o 3 6 2 55.76 51.17 7.49 o 4 6 2 1.54 -2.73 2.79 o 5 6 2 120.30 111.58 9.84 o 6 6 2 9.44 7.66 3.13 o 7 6 2 20.06 20.07 4.42 o 8 6 2 35.96 31.67 7.76 o -8 7 2 82.52 70.68 10.92 o -7 7 2 1563.17 1608.71 48.86 o -6 7 2 863.60 914.38 36.80 o -5 7 2 627.36 636.91 24.18 o -4 7 2 652.73 671.29 29.13 o -3 7 2 92.40 83.34 12.78 o -2 7 2 771.77 767.30 39.81 o -1 7 2 1696.04 1678.16 53.60 o 0 7 2 1208.75 1214.89 45.54 o 1 7 2 551.84 553.33 29.81 o 2 7 2 579.77 557.04 30.78 o 3 7 2 1347.85 1425.65 52.52 o 4 7 2 1062.60 1140.66 38.75 o 5 7 2 1038.11 1101.50 33.27 o 6 7 2 1061.28 1105.39 40.63 o 7 7 2 600.11 627.54 30.92 o -6 8 2 528.30 541.17 23.01 o -5 8 2 50.67 45.28 6.30 o -4 8 2 24.01 8.35 9.72 o -3 8 2 16.31 17.53 7.20 o -2 8 2 34.20 25.04 5.99 o -1 8 2 43.48 37.61 7.64 o 0 8 2 18.41 30.56 6.80 o 1 8 2 270.08 264.14 21.48 o 2 8 2 42.60 29.80 7.56 o 3 8 2 26.89 17.42 4.43 o 4 8 2 14.16 4.45 5.02 o 5 8 2 10.64 4.62 3.75 o 6 8 2 0.73 -3.02 3.02 o -4 9 2 191.78 208.26 17.03 o -3 9 2 216.78 232.45 20.25 o -2 9 2 334.46 351.81 33.55 o -1 9 2 252.74 261.27 21.99 o 0 9 2 596.15 719.90 38.98 o 1 9 2 569.92 595.71 35.66 o 2 9 2 731.24 762.54 63.20 o 3 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