#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218677.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_2218677_Fobs loop_ _publ_author_name 'Zhou, Chun-Sheng' 'Zhang, Guo-Chun' _publ_section_title ; catena-Poly[[dichloridonickel(II)]-\m-1,3-di-4-pyridylpropane] ; _journal_coeditor_code DN2360 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m966 _journal_volume 64 _journal_year 2008 _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 93.588 _cell_angle_gamma 90.000 _cell_length_a 5.1928 _cell_length_b 12.9717 _cell_length_c 10.4916 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.8347 _[local]_cod_data_source_file dn2360Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xb2541 in P2(1)/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 113.21 _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 6.37 5.08 4.17 o 2 0 0 138.67 114.18 11.92 o 3 0 0 456.57 494.37 27.39 o 4 0 0 491.67 552.13 38.24 o 5 0 0 20.62 26.90 40.10 o 6 0 0 57.31 369.19 477.47 o 1 1 0 633.36 590.90 14.34 o 2 1 0 0.72 -0.70 5.97 o 3 1 0 287.92 330.68 40.14 o 4 1 0 21.16 25.69 17.49 o 5 1 0 37.69 58.78 37.65 o 6 1 0 5.95 5.41 185.21 o 1 2 0 10006.54 9817.43 69.97 o 2 2 0 720.66 669.37 14.09 o 3 2 0 349.13 354.24 15.20 o 4 2 0 354.01 457.12 30.08 o 5 2 0 7.78 8.49 30.28 o 6 2 0 5.11 10.27 56.12 o 1 3 0 2630.91 2888.85 36.63 o 2 3 0 35.49 31.89 6.00 o 3 3 0 739.17 750.25 20.08 o 4 3 0 199.47 246.57 25.66 o 5 3 0 67.51 15.22 30.19 o 6 3 0 4.95 6.14 51.26 o 0 4 0 7573.77 7832.54 239.27 o 1 4 0 2111.93 1983.46 19.33 o 2 4 0 1586.30 1479.54 59.11 o 3 4 0 387.97 397.11 22.82 o 4 4 0 8.26 1.79 19.22 o 5 4 0 53.08 43.33 30.59 o 6 4 0 3.46 13.72 48.01 o 1 5 0 774.27 873.03 13.66 o 2 5 0 227.30 226.67 11.89 o 3 5 0 792.00 732.99 29.74 o 4 5 0 32.33 -4.08 20.07 o 5 5 0 9.84 19.25 29.74 o 0 6 0 5903.08 6019.40 51.11 o 1 6 0 1561.39 1562.26 16.40 o 2 6 0 877.24 872.33 20.91 o 3 6 0 12.09 12.35 16.61 o 4 6 0 231.32 213.78 39.60 o 5 6 0 11.64 7.63 28.26 o 1 7 0 0.23 -1.12 4.77 o 2 7 0 22.36 25.73 9.47 o 3 7 0 382.02 379.84 27.90 o 4 7 0 38.53 33.48 24.00 o 5 7 0 0.12 -5.10 31.22 o 0 8 0 3472.52 3540.86 77.84 o 1 8 0 872.84 859.55 16.71 o 2 8 0 79.44 92.75 12.14 o 3 8 0 271.16 232.81 24.69 o 4 8 0 89.34 62.08 26.95 o 5 8 0 0.00 -0.70 31.41 o 1 9 0 23.89 18.94 8.19 o 2 9 0 114.10 131.01 14.31 o 3 9 0 22.35 30.68 22.34 o 4 9 0 45.51 46.17 28.91 o 5 9 0 5.46 6.40 36.27 o 0 10 0 2059.84 2122.82 43.89 o 1 10 0 523.88 526.56 44.71 o 2 10 0 32.85 26.43 13.07 o 3 10 0 45.71 33.83 15.62 o 4 10 0 85.37 80.56 32.21 o 1 11 0 4.56 3.05 11.26 o 2 11 0 5.26 0.16 12.43 o 3 11 0 210.85 184.65 21.18 o 4 11 0 2.79 -0.99 31.97 o 0 12 0 596.48 639.82 42.37 o 1 12 0 168.94 161.63 20.72 o 2 12 0 134.75 106.52 16.99 o 3 12 0 27.10 26.90 17.07 o 1 13 0 81.73 47.59 19.01 o 2 13 0 20.17 12.30 15.99 o 3 13 0 64.40 60.59 20.11 o 0 14 0 322.26 324.23 39.84 o 1 14 0 85.52 83.84 22.27 o 2 14 0 16.89 15.59 22.24 o 1 15 0 4.28 5.03 22.20 o -5 0 1 9.33 7.11 44.03 o -4 0 1 275.63 361.06 34.19 o -3 0 1 4.26 2.89 13.92 o -2 0 1 488.42 490.84 14.45 o -1 0 1 194.11 207.32 6.92 o 1 0 1 974.61 925.09 19.27 o 3 0 1 304.23 285.80 22.24 o 4 0 1 150.48 192.03 28.74 o 5 0 1 7.60 7.16 37.96 o 6 0 1 49.39 134.09 258.10 o -6 1 1 11.34 59.96 241.05 o -5 1 1 9.70 -2.28 37.66 o -4 1 1 47.25 65.44 19.08 o -3 1 1 1.35 -1.12 9.82 o -2 1 1 10.94 9.63 3.23 o -1 1 1 5369.55 5394.25 61.74 o 0 1 1 4386.50 4423.83 35.84 o 1 1 1 2305.66 2213.64 50.79 o 2 1 1 448.01 387.81 11.26 o 3 1 1 485.87 484.25 50.91 o 4 1 1 340.89 516.90 53.20 o 5 1 1 5.68 6.04 32.74 o 6 1 1 2.93 1.70 130.78 o -6 2 1 0.08 0.93 58.81 o -5 2 1 15.08 37.33 32.88 o -4 2 1 140.73 194.12 27.21 o -3 2 1 435.46 474.61 17.85 o -2 2 1 263.90 250.59 7.70 o -1 2 1 3552.05 3626.74 39.55 o 0 2 1 466.78 466.30 16.21 o 1 2 1 183.18 157.11 4.87 o 2 2 1 1738.72 1711.27 22.86 o 3 2 1 2028.38 2083.32 31.16 o 4 2 1 67.82 93.90 16.11 o 5 2 1 17.58 31.97 31.40 o 6 2 1 18.72 50.42 110.41 o -6 3 1 0.27 0.81 52.13 o -5 3 1 0.67 -3.71 29.36 o -4 3 1 7.96 2.50 19.66 o -3 3 1 7.45 1.54 9.90 o -2 3 1 868.21 870.21 13.12 o -1 3 1 3847.52 3814.91 71.85 o 0 3 1 1333.68 1312.84 28.26 o 1 3 1 958.58 943.90 10.66 o 2 3 1 384.49 346.58 11.72 o 3 3 1 1430.16 1482.24 36.51 o 4 3 1 69.12 89.85 21.63 o 5 3 1 2.82 -4.74 29.53 o 6 3 1 0.39 -0.68 49.62 o -6 4 1 4.86 20.84 49.63 o -5 4 1 2.70 7.11 29.24 o -4 4 1 418.92 434.30 30.40 o -3 4 1 25.96 12.25 14.30 o -2 4 1 1.95 0.48 3.31 o -1 4 1 1905.75 2030.03 16.49 o 0 4 1 57.92 68.64 4.00 o 1 4 1 268.39 248.92 13.43 o 2 4 1 2513.25 2432.23 24.61 o 3 4 1 755.12 760.13 29.78 o 4 4 1 277.11 314.45 28.02 o 5 4 1 3.33 5.01 29.47 o -5 5 1 0.62 0.26 29.16 o -4 5 1 93.94 82.36 21.82 o -3 5 1 1.55 6.92 15.16 o -2 5 1 87.83 107.13 8.16 o -1 5 1 4953.98 5149.68 60.93 o 0 5 1 2069.62 2063.30 28.04 o 1 5 1 1845.78 1926.90 32.89 o 2 5 1 96.51 81.31 13.30 o 3 5 1 501.96 500.50 40.70 o 4 5 1 115.09 97.30 23.36 o 5 5 1 0.47 -4.07 29.80 o -5 6 1 33.91 21.56 31.42 o -4 6 1 140.96 141.27 28.07 o -3 6 1 20.43 33.09 17.68 o -2 6 1 171.78 155.14 11.40 o -1 6 1 0.50 3.16 3.62 o 0 6 1 43.12 30.92 4.85 o 1 6 1 1061.18 1101.09 27.38 o 2 6 1 1158.34 1118.98 23.49 o 3 6 1 476.46 461.89 44.32 o 4 6 1 102.85 99.67 24.91 o 5 6 1 4.09 5.48 28.20 o -5 7 1 1.38 -8.87 31.78 o -4 7 1 13.86 3.64 21.83 o -3 7 1 11.09 19.16 19.01 o -2 7 1 47.25 48.91 10.01 o -1 7 1 965.02 934.50 17.22 o 0 7 1 3774.71 3964.85 28.77 o 1 7 1 64.06 59.89 6.11 o 2 7 1 63.25 59.86 10.34 o 3 7 1 500.76 482.87 29.89 o 4 7 1 220.13 194.42 28.78 o 5 7 1 24.62 2.11 32.22 o -5 8 1 11.59 11.93 31.75 o -4 8 1 108.21 96.04 28.35 o -3 8 1 47.96 62.78 13.25 o -2 8 1 36.56 28.14 10.61 o -1 8 1 129.78 124.81 8.69 o 0 8 1 206.18 237.98 9.22 o 1 8 1 96.57 83.32 8.97 o 2 8 1 630.52 647.84 21.43 o 3 8 1 279.23 302.56 26.90 o 4 8 1 62.51 65.82 25.88 o 5 8 1 36.26 41.49 34.13 o -5 9 1 2.20 0.07 34.05 o -4 9 1 22.46 22.64 26.22 o -3 9 1 0.56 -0.18 12.89 o -2 9 1 29.73 30.25 10.79 o -1 9 1 1305.06 1262.75 24.28 o 0 9 1 393.26 370.83 11.36 o 1 9 1 434.75 427.56 19.66 o 2 9 1 53.81 53.42 12.66 o 3 9 1 174.27 155.57 24.99 o 4 9 1 40.54 17.08 28.66 o 5 9 1 6.33 0.79 35.61 o -4 10 1 69.67 68.95 32.28 o -3 10 1 23.54 28.28 15.16 o -2 10 1 0.39 -0.85 11.32 o -1 10 1 314.64 324.72 31.53 o 0 10 1 58.06 50.05 9.68 o 1 10 1 78.26 56.41 11.33 o 2 10 1 623.29 629.32 23.91 o 3 10 1 199.27 164.38 29.32 o 4 10 1 24.86 38.59 30.97 o -4 11 1 0.25 -8.37 32.38 o -3 11 1 1.21 -0.31 15.01 o -2 11 1 61.14 55.98 14.52 o -1 11 1 542.03 567.31 23.66 o 0 11 1 93.64 84.02 29.55 o 1 11 1 432.79 444.13 21.81 o 2 11 1 38.14 36.09 14.85 o 3 11 1 77.00 78.01 27.66 o 4 11 1 6.12 -6.65 32.25 o -3 12 1 68.03 48.41 18.50 o -2 12 1 0.69 -0.68 14.24 o -1 12 1 150.77 137.23 18.28 o 0 12 1 26.07 30.38 14.24 o 1 12 1 48.19 25.39 14.54 o 2 12 1 312.82 278.56 19.45 o 3 12 1 188.49 178.59 22.83 o -3 13 1 0.16 2.33 19.30 o -2 13 1 86.47 76.88 17.94 o -1 13 1 142.88 148.07 20.39 o 0 13 1 258.50 261.86 24.31 o 1 13 1 0.76 2.22 18.38 o 2 13 1 116.49 97.19 19.63 o 3 13 1 33.98 35.58 19.63 o -2 14 1 30.23 15.06 20.53 o -1 14 1 0.06 -0.11 19.94 o 0 14 1 0.59 1.41 19.58 o 1 14 1 85.10 86.02 23.26 o 2 14 1 25.10 13.05 22.05 o -1 15 1 186.34 216.25 34.43 o 0 15 1 115.64 109.88 26.12 o 1 15 1 83.34 71.26 24.58 o -5 0 2 90.89 71.19 46.11 o -4 0 2 65.74 77.59 27.66 o -3 0 2 8.02 5.99 7.41 o -2 0 2 217.54 175.03 9.92 o -1 0 2 343.95 394.71 11.19 o 0 0 2 12815.82 12788.59 81.11 o 1 0 2 853.04 985.26 16.97 o 2 0 2 21.68 24.67 9.26 o 3 0 2 163.70 144.22 17.98 o 4 0 2 25.63 10.51 22.86 o 5 0 2 105.85 128.13 37.03 o 6 0 2 0.03 40.81 178.72 o -6 1 2 1.21 49.44 311.52 o -5 1 2 324.89 443.06 55.49 o -4 1 2 380.37 428.98 36.19 o -3 1 2 64.17 46.34 36.97 o -2 1 2 193.53 139.57 98.76 o -1 1 2 3569.48 3603.82 24.24 o 0 1 2 399.27 386.33 8.63 o 1 1 2 3309.78 3252.95 28.34 o 2 1 2 2625.99 2516.54 28.58 o 3 1 2 777.49 766.92 19.85 o 4 1 2 125.34 153.53 17.58 o 5 1 2 191.15 273.02 37.27 o 6 1 2 14.64 67.87 119.68 o -6 2 2 17.15 26.19 64.08 o -5 2 2 0.52 2.54 34.57 o -4 2 2 10.86 19.25 17.42 o -3 2 2 0.63 1.12 4.93 o -2 2 2 47.45 29.07 4.20 o -1 2 2 7630.46 7524.28 101.11 o 0 2 2 20.70 48.23 3.07 o 1 2 2 1076.07 1284.90 24.92 o 2 2 2 276.43 243.13 9.66 o 3 2 2 237.47 240.59 12.84 o 4 2 2 0.04 -1.75 18.62 o 5 2 2 48.52 22.67 29.29 o 6 2 2 11.54 37.74 99.49 o -6 3 2 18.19 31.38 58.20 o -5 3 2 23.28 21.64 33.27 o -4 3 2 427.49 529.72 33.35 o -3 3 2 491.87 488.80 21.40 o -2 3 2 180.22 177.68 5.89 o -1 3 2 2176.93 2207.35 26.08 o 0 3 2 575.68 640.23 7.59 o 1 3 2 1605.26 1645.62 19.74 o 2 3 2 2013.72 1881.28 78.31 o 3 3 2 935.88 938.43 45.52 o 4 3 2 224.05 294.00 54.82 o 5 3 2 44.06 62.45 29.70 o -5 4 2 55.68 56.67 32.70 o -4 4 2 18.00 7.77 19.18 o -3 4 2 47.46 44.69 9.52 o -2 4 2 3173.85 3203.37 42.20 o -1 4 2 12.45 2.80 2.78 o 0 4 2 9.09 5.96 2.75 o 1 4 2 68.22 65.21 3.71 o 2 4 2 131.76 118.52 15.53 o 3 4 2 172.13 202.39 22.87 o 4 4 2 93.04 82.52 22.58 o 5 4 2 1.77 6.44 29.56 o -5 5 2 116.69 92.85 35.00 o -4 5 2 202.25 238.99 28.12 o -3 5 2 349.82 370.11 23.61 o -2 5 2 267.90 263.60 7.35 o -1 5 2 58.87 49.47 4.11 o 0 5 2 17.41 15.01 4.25 o 1 5 2 68.67 64.71 4.11 o 2 5 2 2899.27 2957.77 53.53 o 3 5 2 1520.98 1441.49 39.88 o 4 5 2 32.33 0.21 19.49 o 5 5 2 102.44 90.75 32.74 o -5 6 2 36.77 13.76 33.92 o -4 6 2 0.29 4.31 22.72 o -3 6 2 15.25 25.03 16.64 o -2 6 2 183.60 193.72 12.25 o -1 6 2 648.13 614.20 8.42 o 0 6 2 344.88 329.79 7.92 o 1 6 2 136.54 163.49 6.69 o 2 6 2 740.92 730.87 51.37 o 3 6 2 45.71 32.08 17.38 o 4 6 2 19.16 17.35 22.76 o 5 6 2 13.91 3.61 30.88 o -5 7 2 66.18 64.63 35.24 o -4 7 2 114.07 100.15 28.04 o -3 7 2 205.73 208.23 15.91 o -2 7 2 37.93 32.49 8.67 o -1 7 2 45.04 49.89 5.23 o 0 7 2 8.08 5.02 4.38 o 1 7 2 1075.42 1122.80 13.90 o 2 7 2 1046.27 1000.70 23.58 o 3 7 2 119.34 132.05 20.66 o 4 7 2 131.02 189.30 28.47 o 5 7 2 73.39 94.93 32.27 o -5 8 2 7.59 16.26 36.71 o -4 8 2 9.17 17.21 26.55 o -3 8 2 3.25 0.75 12.09 o -2 8 2 179.64 167.92 12.72 o -1 8 2 779.42 767.51 32.03 o 0 8 2 390.01 387.56 10.73 o 1 8 2 20.17 19.30 7.76 o 2 8 2 39.59 25.00 10.44 o 3 8 2 321.05 270.09 26.27 o 4 8 2 0.79 4.17 24.63 o 5 8 2 28.51 9.63 34.51 o -5 9 2 58.52 39.51 38.07 o -4 9 2 196.53 228.93 34.17 o -3 9 2 2.99 1.64 12.73 o -2 9 2 9.30 5.40 10.46 o -1 9 2 65.99 58.50 10.33 o 0 9 2 23.63 19.80 7.21 o 1 9 2 443.49 440.42 17.42 o 2 9 2 487.02 497.35 25.48 o 3 9 2 230.24 246.50 27.43 o 4 9 2 17.85 24.67 28.55 o -4 10 2 19.82 12.85 32.27 o -3 10 2 0.28 1.76 13.91 o -2 10 2 86.15 97.89 13.99 o -1 10 2 218.58 222.94 39.85 o 0 10 2 289.99 305.88 14.18 o 1 10 2 7.31 -0.33 9.37 o 2 10 2 63.88 57.95 14.21 o 3 10 2 19.78 19.24 24.12 o 4 10 2 0.81 -1.28 29.81 o -4 11 2 19.70 20.15 26.30 o -3 11 2 94.65 92.93 18.07 o -2 11 2 45.66 17.26 13.48 o -1 11 2 5.16 5.28 11.64 o 0 11 2 35.42 28.15 12.91 o 1 11 2 234.95 241.70 16.69 o 2 11 2 244.20 264.72 19.84 o 3 11 2 197.84 184.84 37.05 o 4 11 2 10.11 20.34 34.26 o -3 12 2 0.55 -0.44 16.28 o -2 12 2 116.46 114.98 17.59 o -1 12 2 226.64 225.83 21.69 o 0 12 2 35.63 46.54 14.76 o 1 12 2 21.11 5.57 13.72 o 2 12 2 83.86 61.18 17.46 o 3 12 2 33.05 27.72 29.68 o -3 13 2 13.61 17.09 23.07 o -2 13 2 0.14 -0.79 16.67 o -1 13 2 0.28 0.67 16.80 o 0 13 2 32.47 28.80 16.21 o 1 13 2 4.85 5.41 18.72 o 2 13 2 168.43 148.60 24.88 o 3 13 2 50.27 28.71 31.93 o -2 14 2 53.01 41.03 24.29 o -1 14 2 80.72 59.62 19.85 o 0 14 2 35.39 55.06 21.89 o 1 14 2 0.72 -0.74 19.64 o 2 14 2 5.30 4.87 21.78 o -1 15 2 4.85 2.13 32.56 o 0 15 2 22.03 14.46 33.45 o 1 15 2 90.33 74.01 24.82 o -5 0 3 87.10 108.55 54.20 o -4 0 3 426.08 464.64 22.94 o -3 0 3 28.18 15.44 8.17 o -2 0 3 47.29 51.17 7.47 o -1 0 3 1349.46 1381.63 19.57 o 0 0 3 842.48 944.42 19.56 o 1 0 3 122.68 78.84 48.88 o 2 0 3 3855.25 3863.56 61.14 o 3 0 3 126.85 125.50 33.65 o 4 0 3 59.86 44.74 19.57 o 5 0 3 86.46 223.20 79.54 o -6 1 3 24.41 42.57 402.80 o -5 1 3 53.01 76.72 49.68 o -4 1 3 67.82 63.95 27.87 o -3 1 3 842.43 823.39 23.67 o -2 1 3 1307.56 1250.07 26.01 o -1 1 3 2660.99 2524.23 17.87 o 0 1 3 12.44 32.57 2.74 o 1 1 3 517.93 499.71 15.33 o 2 1 3 30.37 15.08 5.70 o 3 1 3 6.72 5.95 8.48 o 4 1 3 131.37 141.04 16.12 o 5 1 3 67.47 103.78 31.80 o -6 2 3 5.83 5.53 72.73 o -5 2 3 86.04 72.06 41.10 o -4 2 3 120.13 150.31 44.89 o -3 2 3 169.21 165.83 8.89 o -2 2 3 226.73 166.56 116.97 o -1 2 3 692.13 710.39 7.74 o 0 2 3 142.15 174.61 5.60 o 1 2 3 1845.79 1897.16 21.75 o 2 2 3 173.48 150.08 11.06 o 3 2 3 87.37 113.68 12.79 o 4 2 3 41.80 60.61 19.13 o 5 2 3 83.85 129.31 32.02 o -6 3 3 31.49 75.99 65.18 o -5 3 3 65.66 63.44 36.96 o -4 3 3 19.41 19.72 22.48 o -3 3 3 97.81 100.97 7.64 o -2 3 3 4272.08 4201.94 32.35 o -1 3 3 2331.12 2226.06 24.98 o 0 3 3 15.51 7.49 2.36 o 1 3 3 4.25 10.32 3.91 o 2 3 3 293.08 307.95 10.94 o 3 3 3 7.64 6.30 7.70 o 4 3 3 168.95 172.98 24.00 o 5 3 3 73.54 69.23 29.76 o -5 4 3 50.73 80.82 35.96 o -4 4 3 237.45 253.12 53.65 o -3 4 3 17.46 10.52 6.08 o -2 4 3 323.64 341.99 8.41 o -1 4 3 139.09 144.47 5.45 o 0 4 3 138.57 153.54 5.08 o 1 4 3 322.64 317.31 10.49 o 2 4 3 655.07 666.95 35.33 o 3 4 3 111.06 122.77 29.80 o 4 4 3 43.48 50.06 21.68 o 5 4 3 40.62 57.37 29.72 o -5 5 3 2.79 3.12 33.65 o -4 5 3 107.08 114.06 26.08 o -3 5 3 542.17 563.91 27.91 o -2 5 3 658.25 633.21 17.17 o -1 5 3 1973.96 1945.84 18.71 o 0 5 3 6.56 12.97 3.50 o 1 5 3 155.29 155.14 7.01 o 2 5 3 193.75 206.04 19.87 o 3 5 3 47.82 35.20 15.46 o 4 5 3 415.38 419.86 68.12 o 5 5 3 50.97 53.10 32.56 o -5 6 3 103.71 102.75 37.99 o -4 6 3 168.14 155.95 28.12 o -3 6 3 14.35 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