#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/30/2233003.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_2233003_Fobs loop_ _publ_author_name 'Lu, Yu-Kun' 'Liu, Jian' 'Diao, Cheng-Lin' 'L\"u, Ren-Qing' 'Liu, Yun-Qi' _publ_section_title ; Poly[[(4,4'-bipyridine-\kN)[\m~3~-(S)-2-hydroxybutanedioato-\k^4^O^1^,O^2^:O^4^:O^4'^]zinc] dihydrate] ; _journal_coeditor_code XU5364 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1684 _journal_page_last m1685 _journal_volume 67 _journal_year 2011 _space_group_IT_number 43 _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 17.8100 _cell_length_b 47.4470 _cell_length_c 7.4063 _exptl_crystal_F_000 3200.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file xu5364Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' liu in Fdd2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 855.66 _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, z' '-x+1/4, y+1/4, z+1/4' 'x+3/4, -y+3/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x+1/4, y+3/4, z+3/4' 'x+3/4, -y+5/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+3/4, y+1/4, z+3/4' 'x+5/4, -y+3/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+3/4, y+3/4, z+1/4' 'x+5/4, -y+5/4, z+1/4' 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 6 20 -8 69.94 -321.19 334.86 o 8 20 -8 4290.27 4209.67 724.39 o 4 22 -8 6106.73 7332.75 785.90 o 6 22 -8 1173.11 1428.28 758.56 o 8 22 -8 1337.28 355.36 355.36 o 2 24 -8 2629.84 2439.70 642.38 o 4 24 -8 2508.05 1291.60 888.40 o 6 24 -8 299.26 0.00 451.04 o 8 24 -8 2761.81 1320.22 534.77 o 2 26 -8 2050.12 1879.32 1011.41 o 4 26 -8 2668.21 2391.86 628.72 o 6 26 -8 4236.94 3879.46 2781.39 o 8 26 -8 1778.74 2930.16 2395.28 o 0 28 -8 2345.01 1674.30 731.23 o 2 28 -8 4492.11 4004.65 1318.94 o 4 28 -8 121.32 -47.84 546.71 o 6 28 -8 509.13 331.21 404.32 o 2 30 -8 8903.66 7883.24 1387.28 o 4 30 -8 74.20 -507.80 507.80 o 6 30 -8 1547.67 1472.38 488.62 o 0 32 -8 900.02 751.73 1216.43 o 2 32 -8 3125.52 3172.93 717.56 o 4 32 -8 1017.87 448.30 422.80 o 5 13 -7 7029.73 7284.92 553.54 o 7 13 -7 2067.10 1578.63 505.71 o 9 13 -7 5124.49 4899.89 355.36 o 11 13 -7 3115.93 27.34 779.06 o 13 13 -7 1565.66 1018.25 874.74 o 3 15 -7 7168.71 7558.27 649.22 o 5 15 -7 5760.01 5760.96 861.07 o 7 15 -7 6404.49 5316.76 492.04 o 9 15 -7 2359.72 3698.01 676.55 o 11 15 -7 1669.62 861.07 929.41 o 13 15 -7 3852.30 3703.96 1148.09 o 1 17 -7 3263.02 2665.21 546.71 o 3 17 -7 15213.06 16941.19 1551.29 o 5 17 -7 4053.80 5528.61 560.38 o 7 17 -7 918.02 235.55 286.03 o 9 17 -7 10487.72 9925.26 725.66 o 11 17 -7 5447.63 5338.66 386.66 o 13 17 -7 1080.52 1824.65 1025.08 o 1 19 -7 11991.12 11515.09 963.58 o 3 19 -7 1993.07 1332.61 485.21 o 5 19 -7 7010.95 6697.70 687.06 o 7 19 -7 9251.01 11527.28 1230.10 o 9 19 -7 1130.00 2340.30 949.91 o 11 19 -7 576.34 76.76 384.19 o 13 19 -7 2805.86 2477.61 840.57 o 1 21 -7 1833.68 1362.86 489.70 o 3 21 -7 13010.70 13585.75 1510.29 o 5 21 -7 1914.57 2003.40 414.34 o 7 21 -7 251.46 1047.20 833.73 o 9 21 -7 8216.20 8657.96 1291.60 o 11 21 -7 3389.12 3280.45 558.89 o 13 21 -7 8.60 484.72 507.30 o 1 23 -7 8926.44 10290.54 1018.25 o 3 23 -7 580.14 772.14 364.24 o 5 23 -7 6187.40 7518.34 901.44 o 7 23 -7 4098.94 4670.55 551.14 o 9 23 -7 1251.29 1864.95 412.82 o 11 23 -7 1682.18 2427.34 654.28 o 13 23 -7 5095.47 5410.97 1687.97 o 1 25 -7 3489.68 2165.05 1094.01 o 3 25 -7 10066.26 10973.45 832.35 o 5 25 -7 5746.42 8222.09 724.30 o 7 25 -7 953.51 -380.14 456.33 o 9 25 -7 5586.89 5952.47 488.15 o 11 25 -7 2967.77 3514.12 740.60 o 1 27 -7 6756.92 7308.51 529.54 o 3 27 -7 799.47 713.88 720.88 o 5 27 -7 4763.85 4050.00 541.95 o 7 27 -7 5635.22 7321.55 782.48 o 9 27 -7 1276.07 1347.39 563.50 o 11 27 -7 614.84 51.21 406.71 o 1 29 -7 2515.53 2260.63 364.97 o 3 29 -7 6921.23 8060.21 704.57 o 5 29 -7 4141.15 6730.30 2572.96 o 7 29 -7 2315.02 3037.85 1066.09 o 9 29 -7 5591.71 5255.70 720.72 o 11 29 -7 1032.30 772.01 737.68 o 1 31 -7 6076.13 7264.24 832.80 o 3 31 -7 4674.14 5254.22 937.22 o 5 31 -7 1981.07 4173.54 1628.02 o 7 31 -7 2030.87 4143.60 1079.75 o 9 31 -7 319.07 213.89 368.99 o 1 33 -7 5015.84 5071.70 524.76 o 3 33 -7 2660.60 4268.72 529.13 o 5 33 -7 623.67 1277.79 444.60 o 7 33 -7 337.05 478.22 460.64 o 9 33 -7 5448.19 6493.11 703.20 o 1 35 -7 1257.33 1458.99 333.40 o 3 35 -7 698.68 1348.63 640.03 o 5 35 -7 8910.79 10810.25 1087.49 o 7 35 -7 1732.53 2023.05 545.53 o 1 37 -7 1167.67 1242.96 456.46 o 3 37 -7 4879.30 3465.97 1157.86 o 5 37 -7 3838.82 4082.28 660.99 o 7 37 -7 2888.14 2897.30 592.37 o 1 39 -7 3205.18 3314.53 948.93 o 3 39 -7 1020.05 633.31 495.75 o 5 39 -7 2394.63 2034.80 618.52 o 1 41 -7 2491.27 1716.71 563.63 o 3 41 -7 1970.63 1635.50 825.80 o 6 8 -6 8284.38 8050.31 594.55 o 8 8 -6 2079.49 1983.43 690.22 o 10 8 -6 5759.79 5233.59 1318.94 o 12 8 -6 1856.24 1554.18 186.34 o 14 8 -6 7867.64 6169.70 1435.12 o 16 8 -6 758.20 164.01 936.24 o 4 10 -6 875.73 191.35 464.70 o 6 10 -6 805.02 240.87 632.13 o 8 10 -6 3858.03 3622.40 402.63 o 10 10 -6 15884.36 16103.77 861.07 o 12 10 -6 1046.78 1092.90 254.62 o 14 10 -6 3122.61 1893.50 591.91 o 16 10 -6 185.61 522.21 457.87 o 2 12 -6 4861.22 5159.58 744.89 o 4 12 -6 6029.08 5767.79 772.23 o 6 12 -6 20844.65 19733.98 922.29 o 8 12 -6 2142.64 1774.90 385.48 o 10 12 -6 6575.21 5802.67 613.53 o 12 12 -6 57.13 -95.53 354.40 o 14 12 -6 6486.84 6234.64 601.98 o 16 12 -6 2972.31 1953.64 700.47 o 0 14 -6 1691.19 1797.31 444.20 o 2 14 -6 17124.34 16900.19 949.91 o 4 14 -6 4918.06 5254.55 550.13 o 6 14 -6 2343.02 2980.54 362.17 o 8 14 -6 3540.05 3610.59 747.93 o 10 14 -6 15869.24 14728.40 722.90 o 12 14 -6 4222.44 5140.27 406.12 o 14 14 -6 1323.01 1141.11 680.75 o 16 14 -6 233.11 230.64 799.56 o 2 16 -6 13625.59 13907.45 594.22 o 4 16 -6 4600.91 4700.79 672.45 o 6 16 -6 15676.27 14842.73 2320.10 o 8 16 -6 4989.68 4921.58 429.79 o 10 16 -6 2398.26 2116.21 413.42 o 12 16 -6 1500.93 1348.60 377.53 o 14 16 -6 5117.69 4935.50 880.75 o 16 16 -6 3695.24 3274.48 515.06 o 0 18 -6 2347.87 3109.42 574.05 o 2 18 -6 15919.41 16439.72 611.88 o 4 18 -6 7198.85 6653.59 472.64 o 6 18 -6 5817.23 5520.72 381.76 o 8 18 -6 6306.62 5899.14 1143.29 o 10 18 -6 6859.64 7416.25 454.53 o 12 18 -6 5949.44 5496.14 1185.92 o 14 18 -6 2125.71 1234.21 370.53 o 16 18 -6 265.11 189.77 1411.20 o 2 20 -6 5966.67 6499.34 608.26 o 4 20 -6 9675.83 10152.60 579.12 o 6 20 -6 9090.99 8787.21 642.90 o 8 20 -6 2616.95 2451.80 394.25 o 10 20 -6 904.22 694.92 315.95 o 12 20 -6 1420.91 640.73 285.52 o 14 20 -6 2090.83 1667.40 1055.03 o 16 20 -6 7373.65 4867.12 2750.64 o 0 22 -6 12178.23 11834.60 673.14 o 2 22 -6 8557.00 8730.39 477.23 o 4 22 -6 1902.85 1862.67 363.47 o 6 22 -6 895.33 993.96 579.16 o 8 22 -6 6468.10 7812.76 585.93 o 10 22 -6 4807.40 5218.72 595.78 o 12 22 -6 3155.24 4985.41 646.70 o 14 22 -6 812.41 828.73 464.77 o 16 22 -6 182.00 75.17 1421.45 o 2 24 -6 592.76 79.61 209.94 o 4 24 -6 12456.21 11883.31 568.42 o 6 24 -6 9417.70 10151.04 620.57 o 8 24 -6 2956.82 5553.04 435.83 o 10 24 -6 698.38 1021.17 390.70 o 12 24 -6 1469.55 1418.41 418.83 o 14 24 -6 2200.48 2256.57 739.67 o 0 26 -6 14947.20 15598.76 987.50 o 2 26 -6 4486.73 5015.60 438.81 o 4 26 -6 6141.20 5653.44 454.45 o 6 26 -6 71.84 -115.72 320.37 o 8 26 -6 11691.87 10934.65 678.36 o 10 26 -6 3752.68 3827.81 473.05 o 12 26 -6 2806.12 1759.43 613.44 o 14 26 -6 2698.99 3552.05 1288.24 o 2 28 -6 1238.87 1006.16 280.59 o 4 28 -6 18169.22 19219.83 859.66 o 6 28 -6 1629.71 2114.30 474.45 o 8 28 -6 8500.71 8418.09 640.30 o 10 28 -6 2450.75 2762.31 963.57 o 12 28 -6 3363.96 2170.23 719.73 o 14 28 -6 2595.86 2811.82 1079.94 o 0 30 -6 27882.24 28436.22 1916.90 o 2 30 -6 1195.56 1318.14 253.67 o 4 30 -6 1219.66 1080.20 315.42 o 6 30 -6 330.16 -172.23 399.49 o 8 30 -6 7491.47 8373.60 807.37 o 10 30 -6 2546.06 2192.23 439.06 o 12 30 -6 6438.13 7221.38 1841.73 o 14 30 -6 944.57 826.92 507.84 o 2 32 -6 4704.79 4899.22 500.10 o 4 32 -6 14062.83 14872.25 702.23 o 6 32 -6 2470.30 2102.12 466.31 o 8 32 -6 4113.68 4664.24 674.57 o 10 32 -6 558.72 1466.71 420.28 o 12 32 -6 2644.76 3048.02 692.48 o 0 34 -6 12209.30 11471.95 1036.92 o 2 34 -6 361.82 463.87 266.43 o 4 34 -6 1490.93 1466.00 321.52 o 6 34 -6 118.39 599.28 351.88 o 8 34 -6 7617.73 8108.19 795.78 o 10 34 -6 372.80 196.08 424.72 o 12 34 -6 2467.47 2271.07 654.34 o 2 36 -6 2477.12 1719.12 607.91 o 4 36 -6 9474.05 10378.01 645.69 o 6 36 -6 260.92 468.17 329.18 o 8 36 -6 3170.05 3506.19 533.89 o 10 36 -6 245.49 325.75 679.20 o 0 38 -6 16464.35 16128.91 1834.90 o 2 38 -6 1756.66 718.65 359.79 o 4 38 -6 1813.66 1329.61 287.92 o 6 38 -6 720.06 145.32 334.24 o 8 38 -6 5250.37 6288.86 635.01 o 10 38 -6 197.95 869.45 433.15 o 2 40 -6 424.94 478.31 305.46 o 4 40 -6 11563.64 10259.31 684.43 o 6 40 -6 244.04 118.68 350.78 o 8 40 -6 4953.78 5065.04 732.22 o 10 40 -6 245.74 -369.03 772.23 o 0 42 -6 11341.40 12343.48 999.97 o 2 42 -6 216.77 304.29 317.45 o 4 42 -6 2478.31 3613.28 494.89 o 6 42 -6 0.99 -274.60 365.80 o 8 42 -6 6613.13 6947.46 762.70 o 2 44 -6 21.97 7.62 284.21 o 4 44 -6 7121.47 9422.50 924.32 o 6 44 -6 164.98 652.00 488.03 o 0 46 -6 9505.01 10152.01 1558.13 o 2 46 -6 221.62 254.01 372.44 o 4 46 -6 385.45 357.16 746.97 o 13 1 -5 10204.42 10243.99 457.87 o 15 1 -5 1599.42 1148.09 328.03 o 7 3 -5 24449.97 23617.89 744.89 o 9 3 -5 11926.88 11064.05 314.36 o 11 3 -5 1475.77 649.93 371.32 o 13 3 -5 3968.70 2984.95 929.75 o 15 3 -5 3148.48 1996.36 107.22 o 17 3 -5 3006.56 697.06 847.40 o 5 5 -5 16522.67 18943.52 615.05 o 7 5 -5 9996.63 10819.30 1424.86 o 9 5 -5 16872.37 15818.69 551.29 o 11 5 -5 5729.71 6197.83 264.05 o 13 5 -5 3456.43 3472.21 874.50 o 15 5 -5 2465.89 2139.77 362.24 o 17 5 -5 3926.58 3573.62 496.31 o 19 5 -5 1256.39 -129.84 867.90 o 3 7 -5 1536.14 1769.98 280.19 o 5 7 -5 17811.17 16604.31 556.81 o 7 7 -5 19419.41 19251.43 575.38 o 9 7 -5 4993.94 6446.65 689.95 o 11 7 -5 4747.73 4823.84 407.73 o 13 7 -5 8685.44 7234.08 612.79 o 15 7 -5 4974.10 4351.78 770.27 o 17 7 -5 2887.84 2683.11 1332.61 o 19 7 -5 1221.11 273.36 963.58 o 1 9 -5 11172.39 12253.15 970.41 o 3 9 -5 10280.45 10863.80 864.49 o 5 9 -5 15472.83 13911.49 850.82 o 7 9 -5 2308.68 2570.46 326.46 o 9 9 -5 23870.93 22956.83 775.79 o 11 9 -5 1818.75 2327.33 667.75 o 13 9 -5 472.04 549.08 351.71 o 15 9 -5 5339.20 5826.20 1113.77 o 17 9 -5 4006.68 3962.70 670.37 o 19 9 -5 681.95 936.24 997.75 o 1 11 -5 12230.47 13323.73 653.39 o 3 11 -5 1415.14 1648.04 445.74 o 5 11 -5 18368.82 18151.23 540.59 o 7 11 -5 2951.49 4548.53 328.48 o 9 11 -5 3185.79 3766.96 884.66 o 11 11 -5 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338.94 o 1 25 -5 7479.66 7113.94 441.12 o 3 25 -5 13929.33 14773.29 675.71 o 5 25 -5 4682.74 3922.44 397.52 o 7 25 -5 2542.87 1832.55 382.48 o 9 25 -5 18653.09 18344.12 1269.75 o 11 25 -5 6796.92 7574.93 610.85 o 13 25 -5 1316.28 1271.10 435.50 o 15 25 -5 1562.29 1475.04 515.00 o 17 25 -5 1537.47 2687.28 399.11 o 1 27 -5 6888.61 7729.23 632.81 o 3 27 -5 3329.69 3789.18 232.08 o 5 27 -5 12891.99 13194.72 664.62 o 7 27 -5 6413.81 6861.15 977.53 o 9 27 -5 2507.27 2729.35 533.72 o 11 27 -5 3587.32 5001.23 558.45 o 13 27 -5 4881.99 5983.26 542.87 o 15 27 -5 2553.34 915.00 625.15 o 1 29 -5 555.99 404.60 245.47 o 3 29 -5 8881.59 8764.84 413.68 o 5 29 -5 2162.59 2301.89 231.35 o 7 29 -5 3403.99 3759.49 496.40 o 9 29 -5 6771.99 7128.35 872.20 o 11 29 -5 3768.94 4864.95 908.29 o 13 29 -5 2201.39 2669.01 965.74 o 15 29 -5 887.10 769.85 638.31 o 1 31 -5 12864.90 12834.55 496.93 o 3 31 -5 3819.27 3511.50 429.06 o 5 31 -5 3940.94 4015.09 256.77 o 7 31 -5 3124.49 3604.19 513.91 o 9 31 -5 164.43 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