#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212442.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_2212442_Fobs loop_ _publ_author_name 'Tiekink, Edward R. T.' 'Wardell, James L.' 'Welte, William B.' _publ_section_title ; catena-Poly[[bis(O,O'-diethyl dithiophosphato-\k^2^S,S')zinc(II)]-\m-1,2-di-4-pyridylethane-\k^2^N:N'] ; _journal_coeditor_code AT2224 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m818 _journal_page_last m820 _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 103.599 _cell_angle_gamma 90.000 _cell_length_a 11.6895 _cell_length_b 16.9503 _cell_length_c 14.6979 _exptl_crystal_F_000 1288.00 _reflns_d_resolution_high 0.7827 _[local]_cod_data_source_file at2224Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Template texray.inf' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.43 _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 2293.17 -0.30 5.12 o 2 0 0 163.80 206.70 11.15 o 3 0 0 2272.37 2205.57 34.36 o 4 0 0 58.17 118.02 6.98 o 5 0 0 3826.44 3667.07 57.14 o 6 0 0 9.98 9.23 7.16 o 7 0 0 2535.01 2407.45 40.91 o 8 0 0 6179.43 6422.82 101.37 o 9 0 0 1736.68 1763.58 43.71 o 10 0 0 4209.16 4414.91 89.42 o 11 0 0 1931.58 2104.04 55.54 o 12 0 0 83.70 37.04 21.69 o 13 0 0 196.24 51.12 60.04 o 14 0 0 18.03 11.42 67.84 o 1 1 0 40994.17 -2.29 2.29 o 2 1 0 8359.01 6835.57 81.81 o 3 1 0 87.72 198.89 5.59 o 4 1 0 7727.02 7233.67 74.26 o 5 1 0 1766.33 1886.66 24.12 o 6 1 0 2670.96 2513.60 34.40 o 7 1 0 3334.02 3373.82 41.77 o 8 1 0 1111.65 1037.21 18.49 o 9 1 0 506.19 436.70 13.40 o 10 1 0 2289.68 2204.04 37.72 o 11 1 0 1566.85 1657.26 33.95 o 12 1 0 11.50 -3.54 22.85 o 13 1 0 11.90 -22.48 28.54 o 14 1 0 365.15 378.45 49.41 o 1 2 0 2433.25 2609.33 54.13 o 2 2 0 6067.79 6340.44 77.42 o 3 2 0 4458.70 3879.46 44.91 o 4 2 0 1567.21 1722.66 23.60 o 5 2 0 5834.35 6170.89 76.28 o 6 2 0 283.28 319.20 9.59 o 7 2 0 1112.83 1178.25 20.89 o 8 2 0 1582.42 1635.88 25.93 o 9 2 0 114.41 102.22 10.36 o 10 2 0 1169.20 1279.14 26.54 o 11 2 0 9.63 13.75 11.37 o 12 2 0 27.40 61.31 22.48 o 13 2 0 8.88 -27.68 27.68 o 14 2 0 21.16 -46.22 46.22 o 1 3 0 9.52 46.48 5.16 o 2 3 0 1926.03 1608.20 23.73 o 3 3 0 22295.76 22736.77 251.55 o 4 3 0 5666.26 5490.12 60.08 o 5 3 0 9.69 25.30 6.11 o 6 3 0 6497.50 6797.03 77.41 o 7 3 0 118.86 177.56 14.12 o 8 3 0 4107.29 4035.05 52.53 o 9 3 0 744.36 790.82 21.24 o 10 3 0 106.16 94.75 11.37 o 11 3 0 28.25 -8.83 14.17 o 12 3 0 332.30 379.68 27.51 o 13 3 0 317.63 395.54 34.59 o 14 3 0 26.03 69.56 38.24 o 0 4 0 58847.68 53521.57 976.31 o 1 4 0 346.07 619.48 17.29 o 2 4 0 29695.04 28004.07 345.58 o 3 4 0 67.45 49.01 6.52 o 4 4 0 3980.85 4296.45 54.05 o 5 4 0 6867.21 6737.80 74.87 o 6 4 0 3691.29 3493.42 44.89 o 7 4 0 146.43 206.03 10.22 o 8 4 0 474.98 447.40 13.69 o 9 4 0 892.87 846.77 22.95 o 10 4 0 29.82 30.07 11.64 o 11 4 0 40.99 53.01 14.95 o 12 4 0 30.99 4.15 22.07 o 13 4 0 60.32 44.94 25.64 o 14 4 0 0.21 26.46 35.62 o 1 5 0 2945.11 3130.78 45.03 o 2 5 0 1107.64 1371.17 24.93 o 3 5 0 637.35 591.47 14.91 o 4 5 0 11842.14 11330.52 130.81 o 5 5 0 680.22 575.10 12.99 o 6 5 0 4684.44 4766.75 56.99 o 7 5 0 2943.47 3015.92 41.88 o 8 5 0 3051.21 2985.35 44.77 o 9 5 0 209.23 250.12 14.74 o 10 5 0 147.04 125.87 15.60 o 11 5 0 1300.79 1582.82 39.43 o 12 5 0 80.00 86.39 27.68 o 13 5 0 74.61 27.94 25.31 o 14 5 0 0.33 -25.12 68.54 o 0 6 0 2067.36 2104.79 48.55 o 1 6 0 196.64 148.73 7.82 o 2 6 0 5438.28 5446.38 64.75 o 3 6 0 380.43 308.30 13.53 o 4 6 0 164.90 170.20 12.18 o 5 6 0 3876.24 4082.35 53.73 o 6 6 0 1605.73 1653.06 31.59 o 7 6 0 151.49 149.68 8.67 o 8 6 0 960.70 967.68 20.20 o 9 6 0 1710.62 1983.07 37.70 o 10 6 0 820.72 952.62 25.40 o 11 6 0 195.52 167.86 17.24 o 12 6 0 48.24 -3.17 30.80 o 13 6 0 34.40 61.60 26.80 o 1 7 0 13285.72 13805.27 175.65 o 2 7 0 1145.32 1236.94 19.21 o 3 7 0 3855.18 3839.67 57.44 o 4 7 0 13081.69 13381.54 167.26 o 5 7 0 0.72 -5.64 15.95 o 6 7 0 1991.68 1950.90 30.60 o 7 7 0 1126.01 1255.45 22.64 o 8 7 0 1464.86 1555.92 24.55 o 9 7 0 1063.89 1051.56 26.36 o 10 7 0 362.43 329.73 20.71 o 11 7 0 750.39 742.40 30.32 o 12 7 0 64.19 95.78 23.14 o 13 7 0 75.23 21.93 36.64 o 0 8 0 609.57 905.97 25.33 o 1 8 0 1802.88 1537.23 27.05 o 2 8 0 18218.10 17883.55 212.77 o 3 8 0 7941.48 8580.91 108.82 o 4 8 0 52.93 22.19 16.21 o 5 8 0 3758.13 3708.65 56.90 o 6 8 0 102.92 108.53 13.18 o 7 8 0 1089.93 1088.87 21.54 o 8 8 0 98.48 85.15 10.65 o 9 8 0 1065.56 1212.71 25.30 o 10 8 0 474.26 424.72 18.48 o 11 8 0 2.32 -4.01 16.79 o 12 8 0 212.50 98.94 33.62 o 13 8 0 46.80 24.26 37.88 o 1 9 0 231.79 255.18 10.76 o 2 9 0 16583.18 17419.26 222.34 o 3 9 0 101.02 107.45 10.88 o 4 9 0 5314.85 5188.85 74.41 o 5 9 0 454.98 352.62 18.37 o 6 9 0 1017.23 1198.41 26.58 o 7 9 0 256.67 231.04 14.22 o 8 9 0 2202.90 2336.71 38.25 o 9 9 0 932.52 1025.72 23.27 o 10 9 0 845.86 768.78 29.89 o 11 9 0 5.46 -0.42 14.21 o 12 9 0 556.11 561.09 45.05 o 13 9 0 290.15 260.63 40.96 o 0 10 0 6557.36 6817.31 127.23 o 1 10 0 2354.81 2264.82 38.34 o 2 10 0 7792.51 7632.78 99.29 o 3 10 0 13338.95 14285.51 179.92 o 4 10 0 6434.20 6853.95 93.89 o 5 10 0 11004.25 11505.13 143.68 o 6 10 0 35.65 30.53 15.64 o 7 10 0 2394.66 2606.53 43.16 o 8 10 0 58.96 40.44 10.94 o 9 10 0 172.21 142.57 11.21 o 10 10 0 37.80 9.48 19.65 o 11 10 0 7.68 0.68 34.43 o 12 10 0 963.29 1062.21 55.27 o 1 11 0 212.67 242.57 12.04 o 2 11 0 11636.65 11317.74 143.32 o 3 11 0 406.40 332.49 16.60 o 4 11 0 425.91 403.32 19.08 o 5 11 0 1904.54 1951.46 37.76 o 6 11 0 2034.55 2183.16 41.74 o 7 11 0 1148.29 1240.06 31.95 o 8 11 0 1056.67 994.49 26.99 o 9 11 0 44.00 29.06 14.02 o 10 11 0 376.87 397.85 28.59 o 11 11 0 265.75 282.20 41.72 o 12 11 0 28.35 87.80 42.34 o 0 12 0 1336.58 1271.42 38.46 o 1 12 0 863.19 909.95 23.13 o 2 12 0 77.91 108.41 11.17 o 3 12 0 400.48 403.54 18.34 o 4 12 0 988.56 1010.00 24.33 o 5 12 0 959.96 994.71 27.00 o 6 12 0 3589.15 3674.73 66.21 o 7 12 0 40.57 30.18 12.97 o 8 12 0 99.22 68.36 14.78 o 9 12 0 434.64 459.00 19.58 o 10 12 0 5.55 6.69 32.82 o 11 12 0 2.16 -43.91 43.91 o 12 12 0 321.38 320.09 149.95 o 1 13 0 3048.81 3182.65 58.87 o 2 13 0 1007.08 968.43 22.56 o 3 13 0 6.40 5.37 6.11 o 4 13 0 21.97 45.88 13.59 o 5 13 0 95.61 105.11 15.56 o 6 13 0 143.42 76.48 23.32 o 7 13 0 75.45 41.10 17.59 o 8 13 0 26.37 -14.17 14.17 o 9 13 0 151.70 195.54 15.38 o 10 13 0 188.69 273.37 54.73 o 11 13 0 169.48 127.21 50.31 o 0 14 0 2162.26 2112.75 55.56 o 1 14 0 1122.81 1120.23 28.07 o 2 14 0 1380.60 1518.19 29.94 o 3 14 0 460.35 462.99 12.29 o 4 14 0 606.86 609.02 22.69 o 5 14 0 234.44 269.97 37.39 o 6 14 0 702.39 711.50 25.40 o 7 14 0 197.28 197.44 22.84 o 8 14 0 53.91 37.96 14.82 o 9 14 0 469.11 445.05 46.52 o 10 14 0 0.17 108.45 56.28 o 11 14 0 121.53 -64.93 81.43 o 1 15 0 3200.18 3239.08 58.89 o 2 15 0 377.41 389.25 23.97 o 3 15 0 782.78 811.48 20.46 o 4 15 0 1093.82 1203.24 39.10 o 5 15 0 180.83 237.69 25.27 o 6 15 0 802.65 850.04 32.93 o 7 15 0 1731.66 1979.53 53.82 o 8 15 0 1388.75 1562.78 49.57 o 9 15 0 164.33 122.09 46.88 o 10 15 0 61.50 56.57 53.78 o 0 16 0 2095.38 2208.21 64.96 o 1 16 0 450.14 446.58 21.18 o 2 16 0 510.06 541.91 19.33 o 3 16 0 138.40 138.48 12.42 o 4 16 0 53.47 52.31 17.03 o 5 16 0 33.90 27.49 15.42 o 6 16 0 1153.07 1406.89 54.41 o 7 16 0 99.32 143.39 25.03 o 8 16 0 83.40 28.91 44.64 o 9 16 0 73.98 83.75 63.31 o 1 17 0 2902.16 2905.59 60.18 o 2 17 0 979.80 988.80 34.90 o 3 17 0 262.28 256.41 19.21 o 4 17 0 128.60 137.67 19.47 o 5 17 0 80.19 74.93 18.25 o 6 17 0 837.05 913.47 36.25 o 7 17 0 132.07 110.08 42.30 o 8 17 0 172.25 176.02 50.50 o 0 18 0 4232.27 4524.89 140.04 o 1 18 0 136.23 116.66 20.06 o 2 18 0 889.18 841.03 23.70 o 3 18 0 428.61 390.86 24.99 o 4 18 0 218.87 172.87 22.94 o 5 18 0 789.67 823.66 46.38 o 6 18 0 12.02 -24.02 28.76 o 7 18 0 333.02 286.10 48.35 o 8 18 0 118.97 55.95 53.83 o 1 19 0 723.18 707.66 27.27 o 2 19 0 256.40 286.73 19.31 o 3 19 0 507.52 433.84 90.44 o 4 19 0 592.54 581.69 33.85 o 5 19 0 323.35 319.52 50.94 o 6 19 0 23.56 30.36 36.39 o 0 20 0 2189.06 2309.02 145.72 o 1 20 0 1.77 -18.49 50.82 o 2 20 0 568.17 461.77 49.36 o 3 20 0 10.28 -26.56 26.56 o 4 20 0 35.13 53.88 40.06 o 5 20 0 4.67 40.69 54.90 o 1 21 0 436.12 391.18 42.07 o 2 21 0 42.62 28.85 36.85 o 3 21 0 419.25 339.95 51.15 o -14 1 1 2.76 -12.96 34.48 o -13 1 1 100.53 141.29 32.82 o -12 1 1 174.44 176.69 33.31 o -11 1 1 960.74 885.90 24.24 o -10 1 1 17.47 27.93 9.91 o -9 1 1 19.79 13.47 9.47 o -8 1 1 1078.36 1109.52 19.26 o -7 1 1 1217.33 1301.73 19.34 o -6 1 1 816.80 845.73 14.13 o -5 1 1 1038.46 1342.30 17.54 o -4 1 1 17667.92 17703.24 169.73 o -3 1 1 2171.72 2056.66 25.60 o -2 1 1 4121.83 3843.34 60.65 o -1 1 1 5488.90 -5.31 5.31 o 0 1 1 2355.82 2.87 8.40 o 1 1 1 74.13 73.80 4.08 o 2 1 1 5915.64 5748.88 60.59 o 3 1 1 3641.79 3629.13 38.72 o 4 1 1 4391.87 4420.49 49.56 o 5 1 1 77.05 68.10 6.06 o 6 1 1 1136.34 1134.45 18.42 o 7 1 1 2734.52 2763.42 36.20 o 8 1 1 174.63 155.09 9.98 o 9 1 1 264.96 246.24 12.95 o 10 1 1 304.83 294.05 15.25 o 11 1 1 145.61 163.49 13.89 o 12 1 1 22.36 49.64 18.06 o 13 1 1 154.04 175.06 28.75 o 14 1 1 356.27 411.04 62.67 o -14 2 1 95.28 30.14 33.18 o -13 2 1 87.94 90.21 35.48 o -12 2 1 1589.13 1547.21 48.99 o -11 2 1 522.76 564.21 28.21 o -10 2 1 2168.06 2116.64 42.61 o -9 2 1 66.46 106.27 11.58 o -8 2 1 1610.09 1710.21 26.53 o -7 2 1 11173.33 11269.86 119.30 o -6 2 1 50.41 20.43 5.59 o -5 2 1 1824.56 1630.99 21.37 o -4 2 1 11967.47 12780.95 125.37 o -3 2 1 35235.33 34205.54 334.58 o -2 2 1 742.68 889.56 11.48 o -1 2 1 16214.33 15847.37 211.96 o 0 2 1 37148.52 32981.82 1273.84 o 1 2 1 2851.64 2448.75 37.83 o 2 2 1 14177.37 15231.48 159.05 o 3 2 1 1625.00 2015.69 24.61 o 4 2 1 3829.52 4129.35 46.97 o 5 2 1 2171.49 2173.49 28.26 o 6 2 1 8680.70 9246.45 107.39 o 7 2 1 639.94 729.91 17.80 o 8 2 1 726.11 651.64 18.08 o 9 2 1 1829.18 1719.85 32.27 o 10 2 1 68.24 52.81 13.29 o 11 2 1 504.06 428.47 18.20 o 12 2 1 107.51 97.72 18.48 o 13 2 1 32.41 57.74 29.61 o 14 2 1 29.86 62.98 38.48 o -14 3 1 6.69 8.68 36.63 o -13 3 1 157.16 180.07 34.12 o -12 3 1 180.26 157.07 23.97 o -11 3 1 5348.85 6171.58 110.78 o -10 3 1 223.04 149.77 14.66 o -9 3 1 76.81 76.52 11.56 o -8 3 1 343.75 333.92 12.69 o -7 3 1 14.32 -8.00 8.27 o -6 3 1 8609.06 8583.08 90.55 o -5 3 1 580.16 452.40 11.79 o -4 3 1 1626.45 1597.58 20.64 o -3 3 1 312.76 441.48 7.95 o -2 3 1 3568.25 3408.89 36.98 o -1 3 1 43601.16 40731.30 455.59 o 0 3 1 4239.80 3970.14 54.43 o 1 3 1 9346.11 8616.40 95.64 o 2 3 1 171.53 218.74 6.06 o 3 3 1 14729.28 14102.98 160.00 o 4 3 1 10553.80 10407.27 114.62 o 5 3 1 8070.86 7951.73 92.03 o 6 3 1 5642.82 6150.39 75.34 o 7 3 1 2716.52 2716.21 42.78 o 8 3 1 7.04 10.40 9.07 o 9 3 1 267.21 298.63 13.94 o 10 3 1 1755.51 1960.60 36.51 o 11 3 1 866.05 810.17 28.49 o 12 3 1 1.04 -6.72 23.42 o 13 3 1 1009.20 800.39 40.23 o 14 3 1 543.72 381.55 60.95 o -14 4 1 25.26 6.17 36.48 o -13 4 1 24.07 2.10 32.90 o -12 4 1 1000.36 1101.31 42.98 o -11 4 1 0.05 -21.06 21.06 o -10 4 1 810.68 828.06 25.68 o -9 4 1 148.69 124.11 16.98 o -8 4 1 160.64 163.73 15.01 o -7 4 1 5750.35 5954.32 73.59 o -6 4 1 0.50 -8.47 8.47 o -5 4 1 3340.93 3011.24 34.52 o -4 4 1 71.99 44.41 6.12 o -3 4 1 382.02 381.94 7.21 o -2 4 1 2727.12 2732.99 34.66 o -1 4 1 525.83 549.24 9.94 o 0 4 1 8352.63 8272.08 100.07 o 1 4 1 789.48 701.15 11.50 o 2 4 1 58.42 66.49 6.58 o 3 4 1 10386.61 9174.75 112.83 o 4 4 1 1632.81 1406.86 21.64 o 5 4 1 231.12 269.10 11.55 o 6 4 1 1734.58 1792.27 30.70 o 7 4 1 986.04 1237.20 24.27 o 8 4 1 2172.00 2197.70 34.97 o 9 4 1 1548.39 1510.52 30.56 o 10 4 1 2730.33 3183.67 54.41 o 11 4 1 69.84 33.18 11.50 o 12 4 1 632.07 496.18 26.62 o 13 4 1 106.55 -1.92 32.92 o 14 4 1 481.67 326.37 102.52 o -14 5 1 217.58 205.23 49.19 o -13 5 1 932.59 999.06 52.58 o -12 5 1 168.95 140.66 26.17 o -11 5 1 1633.63 1708.49 43.58 o -10 5 1 607.55 592.22 22.33 o -9 5 1 2252.01 2422.38 43.22 o -8 5 1 4200.41 4487.46 61.77 o -7 5 1 40.84 24.00 9.56 o -6 5 1 4639.10 4963.02 55.89 o -5 5 1 535.26 698.91 13.52 o -4 5 1 22403.80 21220.36 212.49 o -3 5 1 6616.13 6767.25 73.33 o -2 5 1 6246.36 5840.49 73.95 o -1 5 1 3095.25 2881.53 46.59 o 0 5 1 5893.86 5533.71 74.56 o 1 5 1 19725.11 19846.85 229.78 o 2 5 1 24.22 43.87 6.83 o 3 5 1 7125.30 7250.69 106.78 o 4 5 1 5268.14 4875.71 60.82 o 5 5 1 2902.97 3013.43 39.92 o 6 5 1 3144.84 3096.30 41.17 o 7 5 1 151.21 115.67 14.38 o 8 5 1 5859.20 6299.10 85.13 o 9 5 1 461.38 490.29 16.82 o 10 5 1 595.51 568.09 21.59 o 11 5 1 381.90 361.24 18.31 o 12 5 1 55.83 63.89 19.40 o 13 5 1 192.50 172.31 28.94 o -14 6 1 250.96 291.08 66.44 o -13 6 1 281.03 320.08 28.85 o -12 6 1 4.70 11.49 21.49 o -11 6 1 13.17 42.67 17.47 o -10 6 1 1815.01 1799.81 39.40 o -9 6 1 1259.02 1368.93 31.61 o -8 6 1 1095.36 1162.44 24.84 o -7 6 1 159.98 152.89 12.26 o -6 6 1 207.44 316.01 8.77 o -5 6 1 54.45 60.26 10.85 o -4 6 1 348.67 454.79 13.55 o -3 6 1 11996.20 12402.86 163.36 o -2 6 1 11429.15 11259.00 129.77 o -1 6 1 1884.68 1854.49 36.31 o 0 6 1 274.64 204.40 7.74 o 1 6 1 3990.35 4248.54 59.86 o 2 6 1 15286.81 14623.09 193.40 o 3 6 1 84.22 102.61 9.63 o 4 6 1 391.03 380.15 9.51 o 5 6 1 4459.85 4908.55 59.91 o 6 6 1 1715.34 1607.28 23.97 o 7 6 1 6007.69 6273.98 79.47 o 8 6 1 25.51 18.31 9.23 o 9 6 1 1241.43 1292.63 28.16 o 10 6 1 781.81 705.81 21.55 o 11 6 1 1.12 -10.73 15.88 o 12 6 1 274.92 301.11 24.45 o 13 6 1 0.25 -6.23 30.78 o -13 7 1 194.94 121.19 30.56 o -12 7 1 2.21 18.67 21.77 o -11 7 1 875.32 812.34 31.28 o -10 7 1 20.04 8.70 14.03 o -9 7 1 3400.53 3839.29 61.99 o -8 7 1 394.75 434.70 17.25 o -7 7 1 4.61 8.63 7.71 o -6 7 1 855.69 809.22 17.00 o -5 7 1 2666.38 2723.45 43.20 o -4 7 1 763.90 835.84 20.70 o -3 7 1 2652.97 2521.26 40.71 o -2 7 1 812.69 751.68 15.43 o -1 7 1 1206.02 1040.74 24.13 o 0 7 1 62.70 30.86 7.30 o 1 7 1 9706.07 9185.94 120.22 o 2 7 1 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