#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/17/2201741.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_2201741_Fobs loop_ _publ_author_name 'Nordell, Karen J.' 'Higgins, Khadine A.' 'Smith, Mark D.' _publ_section_title ; Poly[[bis(4,4'-bipyridine)bis(\m-oxalato)trizinc(II)]-di-\m-4,4'-bipyridine-\m-oxalato] ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m114 _journal_page_last m115 _journal_volume 59 _journal_year 2003 _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 94.000 _cell_angle_gamma 90.000 _cell_length_a 16.2513 _cell_length_b 15.5891 _cell_length_c 16.3760 _exptl_crystal_F_000 2200.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file ac6030Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k053s in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 412.59 _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 2 0 0 134089.89 120167.21 899.88 o 3 0 0 172.39 189.43 27.73 o 4 0 0 47479.45 52780.70 393.50 o 5 0 0 6.39 13.67 24.61 o 6 0 0 519.40 824.30 63.47 o 7 0 0 667.15 673.54 62.69 o 8 0 0 210.10 210.32 47.65 o 9 0 0 2085.76 1941.53 111.31 o 10 0 0 66.69 70.11 45.89 o 11 0 0 4053.85 4173.26 174.78 o 12 0 0 1608.89 1484.17 120.69 o 13 0 0 5252.96 5480.31 221.45 o 14 0 0 1794.00 1464.84 130.06 o 15 0 0 5406.17 5087.78 231.41 o 16 0 0 2801.33 2870.90 184.15 o 17 0 0 4122.04 4206.07 229.27 o 18 0 0 497.96 515.04 82.99 o 19 0 0 1329.94 1280.68 112.95 o 20 0 0 7.54 -2.66 58.28 o 1 1 0 247.18 252.18 9.46 o 2 1 0 9959.60 11596.18 220.76 o 3 1 0 7.03 14.42 10.10 o 4 1 0 12338.11 13126.94 187.47 o 5 1 0 837.56 857.98 27.84 o 6 1 0 3785.35 4756.83 60.95 o 7 1 0 1460.10 1388.97 45.78 o 8 1 0 1147.57 1127.96 34.94 o 9 1 0 5099.26 5458.15 239.47 o 10 1 0 2668.26 3026.85 101.20 o 11 1 0 6049.70 6406.30 149.92 o 12 1 0 3029.55 2880.85 109.93 o 13 1 0 3694.15 3731.77 130.37 o 14 1 0 207.98 228.80 53.61 o 15 1 0 1948.03 1856.07 107.16 o 16 1 0 24.28 32.42 39.29 o 17 1 0 172.26 197.82 50.36 o 18 1 0 287.91 224.57 53.90 o 19 1 0 9.45 16.32 43.88 o 20 1 0 262.52 252.57 61.21 o 0 2 0 1320.79 1279.77 39.25 o 1 2 0 777.98 790.45 30.56 o 2 2 0 1463.92 1556.02 44.57 o 3 2 0 4802.08 5251.71 105.50 o 4 2 0 964.64 1018.12 29.13 o 5 2 0 14737.28 16129.34 95.39 o 6 2 0 80.22 58.40 15.68 o 7 2 0 8076.30 8079.10 165.32 o 8 2 0 1622.33 1675.08 42.58 o 9 2 0 12759.12 12906.75 273.10 o 10 2 0 2927.70 3084.74 58.62 o 11 2 0 8235.66 9061.17 310.43 o 12 2 0 6588.12 6403.47 132.68 o 13 2 0 2429.73 2342.72 89.94 o 14 2 0 6478.69 6089.30 141.45 o 15 2 0 141.79 128.88 41.26 o 16 2 0 1726.12 1701.42 88.89 o 17 2 0 75.11 76.64 44.69 o 18 2 0 834.98 867.41 79.21 o 19 2 0 43.74 49.56 46.07 o 20 2 0 24.84 50.48 63.32 o 1 3 0 80490.87 71586.45 2908.54 o 2 3 0 4.59 26.16 10.47 o 3 3 0 20125.54 21300.49 348.90 o 4 3 0 879.29 848.81 24.65 o 5 3 0 23306.14 24495.15 527.80 o 6 3 0 425.94 444.64 21.33 o 7 3 0 455.98 324.19 20.15 o 8 3 0 143.19 152.03 23.64 o 9 3 0 1411.29 1569.97 46.79 o 10 3 0 976.84 1037.96 41.36 o 11 3 0 79.88 64.56 21.83 o 12 3 0 2884.80 2853.99 94.50 o 13 3 0 1809.15 1715.31 80.36 o 14 3 0 4218.65 4075.88 120.26 o 15 3 0 415.57 390.88 54.36 o 16 3 0 2139.54 2219.52 101.62 o 17 3 0 891.03 934.14 77.61 o 18 3 0 1810.20 1842.79 102.67 o 19 3 0 6.58 12.69 58.01 o 20 3 0 295.37 323.78 84.42 o 0 4 0 14.68 20.33 19.32 o 1 4 0 138985.02 112570.40 4970.06 o 2 4 0 12.99 24.29 11.51 o 3 4 0 14430.73 15089.48 182.70 o 4 4 0 47.46 57.45 13.40 o 5 4 0 16555.78 16929.52 295.45 o 6 4 0 481.57 503.80 24.65 o 7 4 0 20560.30 21447.73 220.76 o 8 4 0 974.53 942.62 31.39 o 9 4 0 23271.76 24919.51 443.44 o 10 4 0 1681.54 1640.37 51.86 o 11 4 0 16537.32 17365.54 177.04 o 12 4 0 571.56 529.66 50.95 o 13 4 0 1979.76 1932.86 83.87 o 14 4 0 400.40 376.33 51.95 o 15 4 0 264.28 258.95 50.70 o 16 4 0 356.74 418.73 58.36 o 17 4 0 135.32 115.31 48.55 o 18 4 0 272.65 291.82 78.33 o 19 4 0 683.07 739.78 102.86 o 1 5 0 3584.78 3962.50 94.92 o 2 5 0 9627.76 9574.69 140.51 o 3 5 0 959.21 960.62 26.69 o 4 5 0 6440.54 6545.74 63.52 o 5 5 0 76.77 69.39 15.49 o 6 5 0 4794.64 4908.23 100.31 o 7 5 0 22884.12 24824.55 145.73 o 8 5 0 5019.88 4863.17 67.24 o 9 5 0 13807.31 14438.38 233.85 o 10 5 0 3089.33 3169.18 74.01 o 11 5 0 13664.18 13967.71 283.05 o 12 5 0 433.77 429.66 38.08 o 13 5 0 8069.56 8144.60 160.66 o 14 5 0 291.36 253.11 50.09 o 15 5 0 3075.36 3208.22 112.91 o 16 5 0 271.34 222.86 68.01 o 17 5 0 4123.89 4000.50 177.71 o 18 5 0 36.68 31.05 59.51 o 19 5 0 378.64 440.32 89.43 o 0 6 0 23397.80 21444.94 1102.58 o 1 6 0 134.91 121.96 20.66 o 2 6 0 6430.78 5979.27 124.70 o 3 6 0 121.73 113.94 18.82 o 4 6 0 21087.48 20908.25 119.67 o 5 6 0 140.47 138.47 20.02 o 6 6 0 16057.90 16425.58 138.37 o 7 6 0 963.20 1009.95 37.22 o 8 6 0 2487.14 2497.81 54.43 o 9 6 0 2077.55 2126.41 51.74 o 10 6 0 46.98 46.15 23.90 o 11 6 0 2324.43 2296.83 115.85 o 12 6 0 630.81 683.61 45.38 o 13 6 0 2600.11 2631.88 98.34 o 14 6 0 166.99 191.33 60.69 o 15 6 0 179.80 161.64 62.35 o 16 6 0 401.29 282.24 74.52 o 17 6 0 517.39 496.97 89.80 o 18 6 0 155.34 158.06 70.17 o 19 6 0 56.69 78.58 65.51 o 1 7 0 199.50 239.29 27.42 o 2 7 0 2049.82 2226.58 57.33 o 3 7 0 1961.86 1949.51 48.98 o 4 7 0 27.55 59.74 21.06 o 5 7 0 55.33 63.33 16.15 o 6 7 0 14008.60 14073.37 167.02 o 7 7 0 339.50 348.34 28.44 o 8 7 0 17892.72 18321.92 260.94 o 9 7 0 189.15 204.59 27.22 o 10 7 0 7264.40 7332.93 204.19 o 11 7 0 533.24 516.46 42.25 o 12 7 0 1646.54 1604.15 76.41 o 13 7 0 1944.57 1912.84 120.39 o 14 7 0 106.60 89.33 57.62 o 15 7 0 520.41 579.44 86.62 o 16 7 0 111.04 116.20 61.93 o 17 7 0 1091.28 1106.89 111.83 o 18 7 0 96.89 75.73 66.00 o 0 8 0 5549.73 5809.56 197.04 o 1 8 0 48.30 36.85 20.29 o 2 8 0 5347.51 5579.93 83.06 o 3 8 0 35.19 32.31 18.02 o 4 8 0 12546.24 12285.51 172.76 o 5 8 0 92.38 87.98 18.40 o 6 8 0 1879.61 1782.41 49.09 o 7 8 0 34.14 35.90 19.19 o 8 8 0 18913.38 19512.76 409.63 o 9 8 0 192.93 179.16 27.14 o 10 8 0 6329.64 6167.44 108.49 o 11 8 0 74.46 71.93 34.30 o 12 8 0 856.73 874.10 65.31 o 13 8 0 49.16 51.30 54.07 o 14 8 0 2003.75 1993.63 129.12 o 15 8 0 18.42 24.21 53.84 o 16 8 0 248.48 330.44 83.65 o 17 8 0 1.83 10.97 57.12 o 18 8 0 713.96 715.78 106.45 o 1 9 0 130.56 114.55 27.61 o 2 9 0 2891.13 2877.84 65.12 o 3 9 0 1657.18 1595.92 51.12 o 4 9 0 274.19 257.87 29.27 o 5 9 0 3707.29 3618.23 73.64 o 6 9 0 206.97 218.01 28.02 o 7 9 0 47.03 55.18 20.94 o 8 9 0 1089.66 1047.86 43.87 o 9 9 0 39.25 34.27 25.57 o 10 9 0 1112.29 1057.44 81.94 o 11 9 0 24.16 27.21 33.49 o 12 9 0 376.47 389.04 52.41 o 13 9 0 8.68 -4.66 33.86 o 14 9 0 1459.55 1260.91 146.66 o 15 9 0 355.83 395.28 86.80 o 16 9 0 57.47 83.52 62.45 o 17 9 0 286.38 283.87 83.02 o 0 10 0 737.79 759.13 63.92 o 1 10 0 0.64 8.22 22.76 o 2 10 0 2.23 9.36 18.96 o 3 10 0 138.82 136.05 25.45 o 4 10 0 356.94 337.43 31.80 o 5 10 0 229.23 224.83 29.58 o 6 10 0 537.06 566.62 46.26 o 7 10 0 714.00 643.24 47.99 o 8 10 0 604.09 563.86 46.35 o 9 10 0 47.50 40.63 27.91 o 10 10 0 1881.04 1865.13 90.69 o 11 10 0 442.04 409.12 57.07 o 12 10 0 1960.05 1915.20 94.71 o 13 10 0 66.30 65.41 40.42 o 14 10 0 501.87 565.49 100.38 o 15 10 0 559.33 543.42 94.42 o 16 10 0 558.42 622.46 101.58 o 17 10 0 142.08 147.27 75.10 o 1 11 0 244.73 232.67 38.92 o 2 11 0 223.93 235.17 31.54 o 3 11 0 130.28 124.37 28.04 o 4 11 0 3187.72 3196.55 92.59 o 5 11 0 1587.15 1507.31 69.05 o 6 11 0 1442.04 1426.09 68.03 o 7 11 0 361.09 318.37 43.38 o 8 11 0 945.08 894.51 57.51 o 9 11 0 1055.47 1023.39 61.57 o 10 11 0 272.20 292.26 52.78 o 11 11 0 949.35 892.50 72.39 o 12 11 0 43.75 39.89 40.86 o 13 11 0 71.25 107.47 45.82 o 14 11 0 103.66 72.80 60.50 o 15 11 0 1703.17 1525.74 131.42 o 16 11 0 56.03 67.44 64.65 o 0 12 0 7507.24 8619.40 455.99 o 1 12 0 71.36 52.99 33.87 o 2 12 0 4106.57 4248.68 223.52 o 3 12 0 3142.09 3078.28 95.52 o 4 12 0 1655.44 1776.96 76.97 o 5 12 0 0.98 -3.75 30.27 o 6 12 0 448.04 440.20 48.60 o 7 12 0 95.79 106.58 36.21 o 8 12 0 1.86 2.53 28.74 o 9 12 0 452.90 444.78 50.29 o 10 12 0 3.83 -10.54 34.93 o 11 12 0 69.38 44.40 42.44 o 12 12 0 48.90 34.08 42.16 o 13 12 0 0.69 -16.49 39.74 o 14 12 0 71.01 33.25 60.21 o 15 12 0 18.09 8.28 60.30 o 1 13 0 38.80 38.98 35.02 o 2 13 0 89.55 84.72 38.43 o 3 13 0 119.62 139.21 37.92 o 4 13 0 37.78 24.96 32.44 o 5 13 0 79.72 73.18 35.54 o 6 13 0 147.98 136.84 39.00 o 7 13 0 2621.48 2615.03 94.51 o 8 13 0 73.54 66.90 36.79 o 9 13 0 4611.90 4230.39 165.35 o 10 13 0 0.04 -0.55 41.71 o 11 13 0 4487.18 4288.46 213.44 o 12 13 0 37.41 18.15 44.24 o 13 13 0 2777.56 2809.68 212.26 o 14 13 0 40.87 18.24 62.05 o 15 13 0 1055.73 1103.03 127.40 o 0 14 0 156.54 136.18 49.53 o 1 14 0 179.52 218.80 48.93 o 2 14 0 9.17 2.20 34.88 o 3 14 0 109.64 146.18 39.67 o 4 14 0 200.43 189.96 42.90 o 5 14 0 5009.27 5341.67 136.26 o 6 14 0 0.33 6.71 36.02 o 7 14 0 11795.64 12091.47 220.75 o 8 14 0 0.63 8.56 38.57 o 9 14 0 6902.83 6867.38 154.30 o 10 14 0 107.76 82.22 50.02 o 11 14 0 4282.42 4106.44 162.98 o 12 14 0 131.27 88.10 52.16 o 13 14 0 65.77 93.09 51.61 o 14 14 0 99.51 46.49 63.95 o 1 15 0 701.20 819.21 71.67 o 2 15 0 269.57 291.93 56.89 o 3 15 0 1490.05 1862.86 101.27 o 4 15 0 1007.34 973.76 71.94 o 5 15 0 3609.72 3639.76 116.71 o 6 15 0 9.32 2.81 37.94 o 7 15 0 2160.30 2227.56 99.01 o 8 15 0 34.36 26.85 38.81 o 9 15 0 188.60 207.88 47.70 o 10 15 0 192.76 187.56 57.33 o 11 15 0 3.56 4.79 46.61 o 12 15 0 407.78 390.14 70.90 o 0 16 0 637.80 579.80 129.87 o 1 16 0 0.59 -7.17 50.46 o 2 16 0 99.14 117.69 46.86 o 3 16 0 24.91 49.17 43.04 o 4 16 0 123.14 108.81 47.86 o 5 16 0 805.70 838.56 70.92 o 6 16 0 72.12 111.51 45.78 o 7 16 0 915.44 941.27 75.84 o 8 16 0 1226.31 1275.21 83.92 o 9 16 0 1011.39 1092.97 96.56 o 10 16 0 1329.72 1513.11 110.63 o 11 16 0 646.89 667.89 86.63 o 1 17 0 53.09 51.65 59.51 o 2 17 0 320.44 452.87 115.80 o 3 17 0 231.35 229.10 72.66 o 4 17 0 3132.20 3515.41 138.43 o 5 17 0 481.26 563.97 77.65 o 6 17 0 2834.90 3343.32 123.67 o 7 17 0 712.12 789.13 86.75 o 8 17 0 1708.69 2069.97 104.66 o 9 17 0 366.47 423.31 78.98 o 0 18 0 11015.61 12342.66 455.80 o 1 18 0 144.75 206.82 77.67 o 2 18 0 9263.60 10693.40 301.85 o 3 18 0 23.57 4.58 61.16 o 4 18 0 5682.54 6606.94 238.60 o 5 18 0 159.09 120.20 69.48 o 6 18 0 1327.72 1703.93 171.95 o 7 18 0 6.58 -3.16 44.52 o 1 19 0 296.88 248.16 79.33 o 2 19 0 180.18 141.72 75.67 o 3 19 0 3.78 -24.97 59.30 o 4 19 0 714.55 796.08 110.28 o -20 1 1 300.03 302.29 56.83 o -19 1 1 57.46 57.30 46.82 o -18 1 1 2074.12 2188.03 108.90 o -17 1 1 59.66 82.50 44.18 o -16 1 1 1376.62 1445.03 84.24 o -15 1 1 91.58 110.80 41.29 o -14 1 1 13365.52 12826.68 241.09 o -13 1 1 21.86 40.80 38.33 o -12 1 1 14530.79 14699.53 236.79 o -11 1 1 144.41 133.87 39.94 o -10 1 1 11123.26 11074.31 184.46 o -9 1 1 223.49 201.07 21.44 o -8 1 1 7022.50 7268.60 182.66 o -7 1 1 613.37 579.06 27.56 o -6 1 1 1659.71 1574.66 39.19 o -5 1 1 325.90 328.92 21.89 o -4 1 1 19.50 30.02 12.69 o -3 1 1 370.99 423.48 13.84 o -2 1 1 1317.10 1450.07 20.29 o -1 1 1 1356.85 1484.19 18.93 o 0 1 1 886.33 939.03 17.23 o 1 1 1 0.86 4.66 6.50 o 2 1 1 226.09 245.83 10.42 o 3 1 1 337.08 340.30 12.18 o 4 1 1 326.90 353.86 12.84 o 5 1 1 658.84 652.73 15.92 o 6 1 1 879.39 914.32 18.31 o 7 1 1 1726.82 1965.65 51.53 o 8 1 1 2754.87 2703.79 72.42 o 9 1 1 347.31 343.90 26.86 o 10 1 1 5802.89 6322.70 307.83 o 11 1 1 863.49 896.61 65.68 o 12 1 1 7314.76 7494.37 168.65 o 13 1 1 321.47 337.39 57.24 o 14 1 1 6030.91 6025.09 165.29 o 15 1 1 63.20 81.58 46.12 o 16 1 1 3143.16 3082.76 114.34 o 17 1 1 80.84 105.26 72.65 o 18 1 1 4052.23 3892.76 137.20 o 19 1 1 107.71 168.14 51.78 o 20 1 1 1075.28 1113.65 89.96 o -20 2 1 261.45 280.53 62.60 o -19 2 1 370.13 426.35 67.70 o -18 2 1 843.93 852.62 78.01 o -17 2 1 568.10 615.68 69.61 o -16 2 1 246.82 221.49 49.55 o -15 2 1 457.83 478.54 56.55 o -14 2 1 18.82 25.59 34.67 o -13 2 1 2326.74 2089.63 120.94 o -12 2 1 2463.72 2384.30 86.63 o -11 2 1 1350.26 1344.59 42.11 o -10 2 1 5658.62 5876.86 149.45 o -9 2 1 394.46 378.01 26.87 o -8 2 1 8759.35 8740.62 104.44 o -7 2 1 257.03 266.93 23.24 o -6 2 1 5923.45 5902.70 60.69 o -5 2 1 201.42 221.91 15.07 o -4 2 1 2569.27 2784.42 36.03 o -3 2 1 253.92 269.02 13.79 o -2 2 1 801.57 885.87 19.11 o -1 2 1 648.68 693.20 16.43 o 0 2 1 149.95 164.58 12.04 o 1 2 1 722.75 747.27 23.99 o 2 2 1 423.45 483.96 23.85 o 3 2 1 1265.12 1311.80 24.57 o 4 2 1 3426.74 3773.26 58.28 o 5 2 1 0.30 1.63 9.59 o 6 2 1 12911.75 14086.42 123.88 o 7 2 1 44.56 50.17 13.14 o 8 2 1 7129.64 7119.78 82.39 o 9 2 1 2.39 -1.17 15.94 o 10 2 1 5679.79 5909.33 145.47 o 11 2 1 341.90 345.71 29.53 o 12 2 1 3633.83 3531.69 116.47 o 13 2 1 1034.05 981.59 63.96 o 14 2 1 957.89 927.16 66.42 o 15 2 1 1272.45 1080.86 73.16 o 16 2 1 1.45 6.80 36.96 o 17 2 1 680.89 707.95 68.44 o 18 2 1 89.56 79.54 48.10 o 19 2 1 948.09 938.42 103.30 o 20 2 1 377.20 407.50 90.35 o -20 3 1 64.55 14.12 58.13 o -19 3 1 200.21 178.31 54.76 o -18 3 1 224.06 210.32 55.98 o -17 3 1 63.51 40.15 42.51 o -16 3 1 82.33 70.45 41.48 o -15 3 1 371.06 339.21 55.35 o -14 3 1 90.87 98.12 39.44 o -13 3 1 1428.31 1339.77 73.88 o -12 3 1 296.89 336.94 47.02 o -11 3 1 3013.19 3019.97 65.10 o -10 3 1 6.92 6.22 18.39 o -9 3 1 1654.03 1506.21 47.12 o -8 3 1 283.02 272.51 25.63 o -7 3 1 102.52 109.86 15.51 o -6 3 1 277.49 253.67 18.30 o -5 3 1 868.20 929.52 26.48 o -4 3 1 293.61 275.41 16.20 o -3 3 1 116.48 130.73 13.18 o -2 3 1 44.72 81.47 13.77 o -1 3 1 0.08 6.84 8.04 o 0 3 1 22673.34 25366.73 575.21 o 1 3 1 1.92 42.31 17.21 o 2 3 1 26037.77 27928.17 683.51 o 3 3 1 386.16 447.61 19.59 o 4 3 1 13739.01 14904.33 128.55 o 5 3 1 2457.89 2770.66 49.42 o 6 3 1 9514.42 9823.39 87.75 o 7 3 1 7378.84 8658.77 199.35 o 8 3 1 590.07 462.89 23.49 o 9 3 1 2.30 11.27 17.04 o 10 3 1 376.82 397.43 30.83 o 11 3 1 72.76 86.40 23.25 o 12 3 1 50.79 57.44 33.34 o 13 3 1 13.22 15.23 31.80 o 14 3 1 340.65 317.50 50.02 o 15 3 1 249.96 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