#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/25/2212569.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_2212569_Fobs loop_ _publ_author_name 'Welte, William B.' 'Tiekink, Edward R. T.' _publ_section_title ; catena-Poly[[bis(O,O'-diisopropyl dithiophosphato-\k^2^S,S')zinc(II)]-\m-1,2-di-4-pyridylethylene-\k^2^N:N'] ; _journal_coeditor_code HB2287 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m790 _journal_page_last m792 _journal_volume 63 _journal_year 2007 _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 109.289 _cell_angle_gamma 90.000 _cell_length_a 21.0032 _cell_length_b 7.5378 _cell_length_c 21.5168 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file hb2287Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 286.53 _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 3 0 0 719.40 787.28 10.05 o 4 0 0 19031.03 18538.91 158.64 o 5 0 0 4162.80 4201.30 78.65 o 7 0 0 245.24 302.09 37.50 o 8 0 0 34570.00 35577.99 399.42 o 9 0 0 9063.45 9296.36 92.22 o 10 0 0 2987.33 2902.17 37.18 o 11 0 0 346.36 253.32 24.37 o 12 0 0 97.61 35.39 10.85 o 13 0 0 997.97 1083.38 22.72 o 14 0 0 6062.01 6364.31 83.55 o 15 0 0 3054.46 3111.17 65.43 o 16 0 0 6912.12 7013.71 162.83 o 17 0 0 738.03 704.62 79.76 o 18 0 0 92.49 130.24 36.46 o 19 0 0 225.20 219.01 35.66 o 20 0 0 2713.05 2832.26 71.64 o 21 0 0 182.12 200.65 39.74 o 22 0 0 8871.40 9887.83 199.62 o 23 0 0 45.00 102.39 26.41 o 24 0 0 114.40 88.70 26.65 o 25 0 0 12.58 11.07 35.35 o 1 1 0 22899.02 22701.25 195.03 o 2 1 0 2390.38 2280.40 22.33 o 3 1 0 2519.02 2498.43 25.91 o 4 1 0 15628.39 15850.77 138.31 o 5 1 0 1631.25 1819.43 19.96 o 6 1 0 1119.35 1014.78 15.39 o 7 1 0 14755.93 14259.03 101.53 o 8 1 0 11524.66 11677.24 76.71 o 9 1 0 199.24 247.88 18.35 o 10 1 0 16843.26 16659.21 109.33 o 11 1 0 4370.14 4622.25 43.93 o 12 1 0 13992.67 14154.65 88.04 o 13 1 0 112.77 113.22 14.27 o 14 1 0 1696.56 1846.57 27.77 o 15 1 0 2172.82 2124.16 33.73 o 16 1 0 3225.52 3353.85 51.82 o 17 1 0 666.78 835.77 43.28 o 18 1 0 3948.41 3966.81 71.51 o 19 1 0 814.86 791.37 42.17 o 20 1 0 24.49 43.08 16.99 o 21 1 0 369.75 318.76 38.66 o 22 1 0 9.10 14.71 17.55 o 23 1 0 833.37 844.86 66.59 o 24 1 0 73.41 64.94 16.41 o 25 1 0 177.56 149.17 42.90 o 0 2 0 12509.42 13121.40 132.99 o 1 2 0 91.09 126.02 10.55 o 2 2 0 900.58 1071.49 15.84 o 3 2 0 15242.59 15475.05 113.83 o 4 2 0 1973.31 1658.49 18.81 o 5 2 0 10659.41 10673.17 81.13 o 6 2 0 9989.93 10485.58 77.07 o 7 2 0 1101.19 1221.08 13.31 o 8 2 0 216.57 272.47 20.25 o 9 2 0 14756.11 14490.92 98.10 o 10 2 0 3537.78 3267.15 30.45 o 11 2 0 35355.31 35741.96 166.91 o 12 2 0 1095.34 1060.08 19.31 o 13 2 0 767.41 748.30 17.75 o 14 2 0 2627.31 2576.51 34.81 o 15 2 0 39.27 45.47 9.59 o 16 2 0 3946.85 3939.25 60.90 o 17 2 0 8953.12 9128.87 128.87 o 18 2 0 3413.19 3666.39 56.41 o 19 2 0 176.62 172.41 20.10 o 20 2 0 472.33 419.66 37.21 o 21 2 0 893.37 887.19 52.60 o 22 2 0 174.49 153.81 20.21 o 23 2 0 4.71 30.92 16.54 o 24 2 0 1538.69 1636.69 97.98 o 25 2 0 268.45 152.67 46.03 o 1 3 0 18463.04 18784.35 109.88 o 2 3 0 3949.16 3988.63 31.83 o 3 3 0 11395.96 11528.24 78.67 o 4 3 0 8215.88 8362.30 57.17 o 5 3 0 14368.84 14858.00 96.57 o 6 3 0 1133.36 1119.28 13.53 o 7 3 0 6063.79 5809.22 40.79 o 8 3 0 160.37 164.55 13.23 o 9 3 0 3.72 14.65 4.20 o 10 3 0 5012.84 4881.49 33.01 o 11 3 0 2405.28 2376.51 31.58 o 12 3 0 218.32 204.00 15.97 o 13 3 0 200.56 203.86 18.76 o 14 3 0 624.64 666.11 47.33 o 15 3 0 674.66 690.34 38.89 o 16 3 0 3434.77 3439.48 49.46 o 17 3 0 10008.08 10579.19 140.03 o 18 3 0 451.19 415.92 33.70 o 19 3 0 4238.92 4368.97 75.87 o 20 3 0 1781.30 1832.18 57.98 o 21 3 0 185.10 191.00 22.69 o 22 3 0 4.93 37.52 16.24 o 23 3 0 1481.31 1400.60 62.07 o 24 3 0 1044.62 1207.48 166.60 o 0 4 0 3107.13 2487.37 38.34 o 1 4 0 7004.31 7376.68 52.08 o 2 4 0 621.90 513.07 39.52 o 3 4 0 188.77 146.10 11.25 o 4 4 0 3715.45 4238.00 38.27 o 5 4 0 3877.54 3663.54 28.66 o 6 4 0 2562.72 2326.55 23.90 o 7 4 0 10516.46 10774.58 91.87 o 8 4 0 491.20 384.41 16.79 o 9 4 0 19.87 29.70 7.72 o 10 4 0 1755.09 1780.96 22.65 o 11 4 0 832.32 727.42 17.52 o 12 4 0 2513.01 2339.06 26.42 o 13 4 0 14.92 13.70 6.16 o 14 4 0 259.75 224.43 19.67 o 15 4 0 3739.45 3674.89 57.85 o 16 4 0 2518.79 2575.95 34.11 o 17 4 0 2052.72 2012.05 46.91 o 18 4 0 2143.28 2098.90 46.31 o 19 4 0 1538.58 1550.31 49.47 o 20 4 0 1016.31 1143.98 69.38 o 21 4 0 574.71 474.27 47.47 o 22 4 0 1012.18 973.73 75.76 o 23 4 0 1703.80 1821.72 67.25 o 1 5 0 1718.87 1516.58 18.25 o 2 5 0 261.62 239.69 15.38 o 3 5 0 7889.05 8161.58 68.90 o 4 5 0 3336.80 3211.35 38.98 o 5 5 0 625.47 567.28 15.44 o 6 5 0 3366.91 3296.84 33.11 o 7 5 0 2626.77 2553.42 32.39 o 8 5 0 4434.21 4524.61 47.97 o 9 5 0 3062.79 2784.11 46.94 o 10 5 0 2351.72 2434.60 29.66 o 11 5 0 0.05 15.13 7.62 o 12 5 0 2116.93 2006.57 38.94 o 13 5 0 1065.32 1109.30 25.22 o 14 5 0 1868.48 1832.01 31.93 o 15 5 0 1022.35 915.41 32.79 o 16 5 0 1286.27 1312.97 53.19 o 17 5 0 42.78 48.15 13.79 o 18 5 0 135.45 115.81 18.29 o 19 5 0 15.98 29.38 14.23 o 20 5 0 299.86 280.95 39.60 o 21 5 0 678.43 646.03 120.69 o 22 5 0 112.97 53.73 59.89 o 0 6 0 3789.45 3616.80 61.76 o 1 6 0 1090.75 1005.70 16.43 o 2 6 0 141.95 155.26 12.49 o 3 6 0 1289.34 1331.26 17.70 o 4 6 0 158.06 143.64 14.14 o 5 6 0 175.42 152.21 14.52 o 6 6 0 3557.44 3525.52 41.16 o 7 6 0 20.31 26.05 6.68 o 8 6 0 217.28 202.02 12.96 o 9 6 0 255.21 234.72 20.75 o 10 6 0 1255.42 1334.82 23.76 o 11 6 0 2394.77 2380.48 37.98 o 12 6 0 1337.06 1477.06 58.72 o 13 6 0 285.60 355.35 35.80 o 14 6 0 7.28 14.93 12.66 o 15 6 0 267.70 330.64 39.47 o 16 6 0 2573.69 2677.86 97.22 o 17 6 0 34.02 46.77 19.32 o 18 6 0 3.40 57.91 20.73 o 19 6 0 1126.82 1130.73 59.20 o 20 6 0 1.95 -52.52 52.52 o 1 7 0 4317.71 4498.15 50.07 o 2 7 0 134.89 85.35 9.37 o 3 7 0 701.56 553.08 21.82 o 4 7 0 742.58 643.61 15.22 o 5 7 0 1487.06 1523.38 22.50 o 6 7 0 116.60 80.58 13.93 o 7 7 0 1095.47 960.62 29.18 o 8 7 0 522.97 736.07 55.64 o 9 7 0 296.37 161.88 30.12 o 10 7 0 1083.49 1087.82 48.13 o 11 7 0 2.69 26.79 11.27 o 12 7 0 1076.06 1130.89 79.18 o 13 7 0 24.90 44.78 17.42 o 14 7 0 755.53 773.40 92.98 o 15 7 0 430.69 390.78 64.34 o 16 7 0 215.72 211.98 57.91 o 17 7 0 502.29 438.39 126.76 o 0 8 0 1088.47 1112.06 65.83 o 1 8 0 165.98 149.77 27.03 o 2 8 0 79.58 52.80 13.89 o 3 8 0 8.95 33.01 10.42 o 4 8 0 1322.29 1466.38 67.07 o 5 8 0 2592.70 2620.48 56.50 o 6 8 0 63.71 55.64 17.36 o 7 8 0 82.63 87.42 19.41 o 8 8 0 1594.19 1683.03 68.82 o 9 8 0 331.07 303.40 51.28 o 10 8 0 10.52 22.70 18.29 o 11 8 0 864.20 796.45 89.04 o 12 8 0 2.37 33.92 16.84 o 13 8 0 426.48 358.79 97.03 o 14 8 0 23.47 44.03 27.06 o 3 9 0 32.05 75.51 24.75 o 4 9 0 549.09 489.57 108.59 o 5 9 0 189.46 109.13 30.86 o 6 9 0 492.58 508.59 152.12 o 7 9 0 6.85 58.88 21.50 o 8 9 0 799.86 869.52 191.88 o 9 9 0 888.25 583.71 181.93 o 10 9 0 29.28 -26.39 51.13 o -25 1 1 119.47 96.98 18.51 o -24 1 1 28.08 43.54 16.80 o -23 1 1 549.33 461.74 55.64 o -22 1 1 3765.38 4058.40 83.34 o -21 1 1 379.87 358.12 36.81 o -20 1 1 143.59 156.32 19.36 o -19 1 1 284.47 226.58 27.27 o -18 1 1 2128.14 2063.91 38.14 o -17 1 1 570.60 593.46 46.62 o -16 1 1 3979.35 3823.62 55.16 o -15 1 1 1348.74 1184.91 26.40 o -14 1 1 2222.82 2140.71 36.29 o -13 1 1 236.51 224.88 14.26 o -12 1 1 837.72 844.79 20.45 o -11 1 1 8930.84 8946.12 64.41 o -10 1 1 3.22 5.25 8.57 o -9 1 1 10.72 31.67 7.21 o -8 1 1 2651.42 2525.21 21.95 o -7 1 1 7.75 38.64 6.38 o -6 1 1 86.42 114.19 10.70 o -5 1 1 1357.90 1257.56 28.04 o -4 1 1 30559.45 30537.70 270.71 o -3 1 1 11325.50 10373.58 77.83 o -2 1 1 1687.33 2028.61 17.92 o -1 1 1 3141.09 2671.38 22.70 o 0 1 1 21260.46 21238.59 286.43 o 1 1 1 23.88 36.89 6.76 o 2 1 1 58584.52 59109.70 1041.96 o 3 1 1 2272.23 1954.37 23.17 o 4 1 1 16843.40 16667.80 148.12 o 5 1 1 2105.27 1962.95 20.92 o 6 1 1 4521.00 4148.42 36.16 o 7 1 1 1723.25 1503.58 22.43 o 8 1 1 49.23 28.39 6.78 o 9 1 1 38.49 28.62 8.59 o 10 1 1 439.70 456.13 24.35 o 11 1 1 1638.05 1631.24 20.29 o 12 1 1 4347.65 4097.48 40.53 o 13 1 1 1607.87 1701.99 27.51 o 14 1 1 1149.57 1089.47 17.79 o 15 1 1 71.37 83.47 12.17 o 16 1 1 1051.16 1112.63 33.29 o 17 1 1 210.42 301.37 26.28 o 18 1 1 402.60 415.62 34.57 o 19 1 1 94.02 85.84 15.05 o 20 1 1 4785.98 4837.98 84.43 o 21 1 1 470.09 447.61 50.15 o 22 1 1 1577.52 1713.14 71.90 o 23 1 1 67.40 56.06 15.66 o 24 1 1 183.38 181.54 35.11 o 25 1 1 335.52 190.08 52.05 o -25 2 1 282.39 170.20 38.27 o -24 2 1 382.68 281.08 62.85 o -23 2 1 2718.76 2828.33 61.96 o -22 2 1 68.60 79.25 16.14 o -21 2 1 476.72 435.14 43.78 o -20 2 1 13.08 36.01 12.69 o -19 2 1 313.16 282.90 21.65 o -18 2 1 4.26 27.96 11.53 o -17 2 1 434.07 458.04 36.21 o -16 2 1 168.80 129.23 14.44 o -15 2 1 2537.00 2457.59 36.14 o -14 2 1 2847.81 2806.99 33.93 o -13 2 1 5.70 16.46 8.67 o -12 2 1 1471.00 1326.40 17.73 o -11 2 1 36.37 35.02 6.28 o -10 2 1 1514.09 1493.64 17.98 o -9 2 1 3434.12 3671.76 28.30 o -8 2 1 1030.25 990.74 20.31 o -7 2 1 20.70 30.72 5.95 o -6 2 1 2313.62 2459.97 25.88 o -5 2 1 34.12 9.69 6.75 o -4 2 1 753.48 605.68 8.89 o -3 2 1 18.62 13.23 5.82 o -2 2 1 17819.65 17923.45 117.95 o -1 2 1 9328.24 9115.46 68.04 o 0 2 1 14833.29 14878.83 101.41 o 1 2 1 2849.51 3014.79 27.27 o 2 2 1 1531.55 1494.24 17.73 o 3 2 1 6843.78 6785.55 54.46 o 4 2 1 1042.50 1185.36 22.18 o 5 2 1 10253.45 11093.05 83.35 o 6 2 1 677.54 526.72 14.10 o 7 2 1 3145.47 3404.72 30.85 o 8 2 1 6694.74 7121.03 70.15 o 9 2 1 1453.94 1687.76 17.15 o 10 2 1 3696.25 3574.43 37.06 o 11 2 1 1750.32 1781.55 23.19 o 12 2 1 487.27 440.49 24.94 o 13 2 1 110.99 94.84 9.24 o 14 2 1 16.49 28.50 8.01 o 15 2 1 34.83 31.64 9.80 o 16 2 1 116.68 127.99 17.51 o 17 2 1 1306.03 1305.10 43.17 o 18 2 1 77.11 81.47 15.49 o 19 2 1 319.36 348.43 29.49 o 20 2 1 347.57 343.06 35.36 o 21 2 1 124.12 137.35 20.40 o 22 2 1 1109.26 1028.50 64.26 o 23 2 1 136.80 144.92 20.83 o 24 2 1 471.44 294.23 62.93 o -24 3 1 347.72 274.39 70.19 o -23 3 1 117.69 110.96 21.85 o -22 3 1 64.18 74.47 13.51 o -21 3 1 0.12 25.98 10.80 o -20 3 1 65.46 68.44 13.63 o -19 3 1 75.27 63.98 14.78 o -18 3 1 1224.80 1252.92 35.67 o -17 3 1 26.01 54.60 10.68 o -16 3 1 386.51 403.26 27.73 o -15 3 1 17.76 23.03 6.85 o -14 3 1 1950.07 1868.54 35.20 o -13 3 1 1174.80 1223.71 22.14 o -12 3 1 45.71 47.62 7.98 o -11 3 1 9259.20 9125.00 73.87 o -10 3 1 397.72 461.34 13.96 o -9 3 1 2233.79 2253.79 23.60 o -8 3 1 21.15 22.20 6.24 o -7 3 1 667.32 827.97 20.44 o -6 3 1 3537.41 3678.41 29.59 o -5 3 1 2445.24 2427.96 22.15 o -4 3 1 236.43 396.01 11.29 o -3 3 1 14224.68 14763.34 138.90 o -2 3 1 123.84 116.52 8.90 o -1 3 1 84.87 71.61 5.65 o 0 3 1 359.94 301.02 10.42 o 1 3 1 10414.48 10464.00 71.30 o 2 3 1 3490.72 3951.57 29.36 o 3 3 1 2935.57 2882.36 24.79 o 4 3 1 176.32 121.33 9.09 o 5 3 1 1363.35 1370.97 15.16 o 6 3 1 55.78 38.51 4.64 o 7 3 1 472.04 451.04 11.28 o 8 3 1 3439.00 4187.21 54.23 o 9 3 1 17407.20 16638.13 109.40 o 10 3 1 35.31 23.20 6.71 o 11 3 1 3257.90 3369.97 43.61 o 12 3 1 226.53 128.66 12.14 o 13 3 1 236.00 264.54 24.11 o 14 3 1 72.20 85.68 10.51 o 15 3 1 28.04 41.56 10.05 o 16 3 1 881.53 922.26 43.68 o 17 3 1 2385.39 2413.34 49.14 o 18 3 1 177.42 187.82 17.68 o 19 3 1 128.40 152.62 18.05 o 20 3 1 26.09 51.30 14.19 o 21 3 1 288.54 258.59 25.09 o 22 3 1 416.01 388.67 47.06 o 23 3 1 311.52 223.77 35.70 o 24 3 1 367.58 261.27 79.91 o -23 4 1 300.34 301.00 69.22 o -22 4 1 20.48 41.15 14.37 o -21 4 1 49.80 44.76 13.40 o -20 4 1 340.19 328.91 34.45 o -19 4 1 5021.63 5215.21 100.54 o -18 4 1 1069.09 955.19 38.69 o -17 4 1 1674.08 1822.12 33.27 o -16 4 1 646.57 704.86 24.26 o -15 4 1 10.86 31.72 7.10 o -14 4 1 396.05 399.24 26.43 o -13 4 1 209.33 246.93 20.14 o -12 4 1 162.19 160.78 14.21 o -11 4 1 1526.90 1467.09 29.45 o -10 4 1 2060.74 1908.23 28.80 o -9 4 1 443.43 408.49 14.15 o -8 4 1 53.24 90.02 7.31 o -7 4 1 861.98 703.90 11.22 o -6 4 1 56.06 44.62 5.82 o -5 4 1 1934.55 1713.65 19.07 o -4 4 1 7.82 16.11 4.89 o -3 4 1 4799.54 4646.83 55.81 o -2 4 1 99.34 210.00 10.56 o -1 4 1 390.03 254.96 13.60 o 0 4 1 115.26 127.91 9.85 o 1 4 1 7822.73 7339.86 57.65 o 2 4 1 663.91 728.25 12.36 o 3 4 1 6860.67 6647.87 47.19 o 4 4 1 1102.77 1078.93 14.19 o 5 4 1 24.09 20.13 5.53 o 6 4 1 433.78 385.61 13.16 o 7 4 1 3170.44 3227.12 37.03 o 8 4 1 130.55 190.75 14.14 o 9 4 1 116.72 67.97 7.44 o 10 4 1 3207.62 3102.40 31.98 o 11 4 1 1442.95 1336.30 20.27 o 12 4 1 27.97 21.42 7.95 o 13 4 1 29.08 37.88 10.73 o 14 4 1 37.84 15.20 8.27 o 15 4 1 184.67 200.69 17.87 o 16 4 1 3319.86 3384.87 56.91 o 17 4 1 4633.44 4597.10 83.64 o 18 4 1 266.74 260.27 30.99 o 19 4 1 886.73 894.41 57.86 o 20 4 1 255.07 226.22 28.38 o 21 4 1 13.24 27.06 15.41 o 22 4 1 856.41 874.53 98.83 o 23 4 1 1056.32 1214.05 184.74 o -22 5 1 113.99 85.77 32.14 o -21 5 1 1446.96 1527.47 205.86 o -20 5 1 278.57 256.73 44.13 o -19 5 1 386.01 267.92 38.02 o -18 5 1 1165.48 1280.74 74.15 o -17 5 1 4016.40 4086.29 94.37 o -16 5 1 267.63 237.05 28.70 o -15 5 1 1569.38 1597.77 32.44 o -14 5 1 142.57 102.45 10.06 o -13 5 1 42.34 34.41 11.07 o -12 5 1 2134.19 1960.45 35.37 o -11 5 1 596.76 524.60 16.92 o -10 5 1 705.80 631.83 20.22 o -9 5 1 4355.10 4727.55 50.68 o -8 5 1 2088.27 2027.69 27.41 o -7 5 1 8443.17 8640.29 65.33 o -6 5 1 1131.44 1062.15 13.22 o -5 5 1 355.23 286.74 15.93 o -4 5 1 685.03 596.87 14.49 o -3 5 1 1352.05 1290.71 13.56 o -2 5 1 2474.61 2603.97 33.35 o -1 5 1 423.62 390.90 11.01 o 0 5 1 8392.02 8476.90 66.96 o 1 5 1 4766.26 4659.78 30.01 o 2 5 1 4864.74 4887.94 32.15 o 3 5 1 1798.97 1759.81 25.22 o 4 5 1 335.37 366.39 14.81 o 5 5 1 6036.06 6305.95 95.58 o 6 5 1 2367.37 2202.41 26.63 o 7 5 1 444.70 477.30 20.38 o 8 5 1 3782.83 3658.26 49.46 o 9 5 1 958.87 967.89 21.48 o 10 5 1 28.53 32.31 6.89 o 11 5 1 1112.26 1178.28 31.11 o 12 5 1 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