#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/29/2202990.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_2202990_Fobs loop_ _publ_author_name 'Zhou, You-Fu' 'Xu, Ying' 'Yuan, Da-Qiang' 'Hong, Mao-Chun' _publ_section_title ; The chain structure of catena-poly[[(2,2'-bipyridine)cadmium(II)]-di-\m-chloro] ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m821 _journal_page_last m823 _journal_volume 59 _journal_year 2003 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.860 _cell_angle_gamma 90.000 _cell_length_a 17.5517 _cell_length_b 9.3166 _cell_length_c 7.1710 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file ww6107Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 398.84 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 57456.82 67653.60 1693.55 o 4 0 0 1335.60 1335.84 36.13 o 6 0 0 3020.04 2896.18 76.55 o 8 0 0 2762.09 2465.63 67.05 o 10 0 0 18980.05 19122.96 485.27 o 12 0 0 17471.38 18482.12 471.26 o 14 0 0 4026.29 4209.87 115.39 o 16 0 0 153.65 161.64 16.01 o 1 1 0 13778.51 14619.37 334.83 o 3 1 0 30724.55 29611.10 428.79 o 5 1 0 1036.65 1030.40 44.01 o 7 1 0 10687.48 10857.29 220.74 o 9 1 0 22397.22 23066.22 1145.78 o 11 1 0 12584.84 12536.85 291.96 o 13 1 0 4896.09 4708.43 89.58 o 15 1 0 737.75 776.46 40.33 o 17 1 0 744.55 718.58 33.44 o 0 2 0 26377.64 29177.39 732.31 o 2 2 0 8116.13 8090.09 154.54 o 4 2 0 2795.08 2735.03 59.39 o 6 2 0 1083.80 1114.33 18.53 o 8 2 0 2120.34 2170.87 73.03 o 10 2 0 6781.62 6752.80 101.53 o 12 2 0 1795.77 1811.65 37.92 o 14 2 0 2.13 3.91 5.58 o 16 2 0 35.14 26.68 12.92 o 18 2 0 271.55 266.85 26.54 o 1 3 0 2.44 34.28 7.58 o 3 3 0 32.39 29.68 3.30 o 5 3 0 293.13 317.74 8.53 o 7 3 0 171.83 238.26 22.82 o 9 3 0 34.62 33.16 4.45 o 11 3 0 170.83 126.19 16.36 o 13 3 0 2.28 -3.98 3.98 o 15 3 0 37.67 6.88 13.90 o 17 3 0 26.94 40.16 16.71 o 0 4 0 10463.29 10044.85 256.23 o 2 4 0 7359.80 6925.28 126.04 o 4 4 0 6077.35 6522.31 119.29 o 6 4 0 1023.28 1038.79 26.04 o 8 4 0 2436.86 2455.28 39.33 o 10 4 0 5331.17 5544.10 84.84 o 12 4 0 1208.39 1261.40 45.42 o 14 4 0 548.33 519.82 29.22 o 16 4 0 280.01 266.29 25.28 o 18 4 0 120.77 157.56 23.03 o 1 5 0 28055.03 29527.80 892.31 o 3 5 0 6933.55 6696.43 190.41 o 5 5 0 370.34 353.01 11.13 o 7 5 0 3951.84 4337.49 82.60 o 9 5 0 6772.51 6812.64 103.01 o 11 5 0 10451.06 11087.80 291.13 o 13 5 0 7381.85 7764.18 210.39 o 15 5 0 630.11 658.93 36.53 o 17 5 0 261.11 280.89 25.70 o 0 6 0 34515.31 34395.46 868.12 o 2 6 0 15748.17 16147.53 291.32 o 4 6 0 4203.80 4590.45 185.94 o 6 6 0 1813.01 1873.55 165.31 o 8 6 0 4210.12 4549.27 87.57 o 10 6 0 8786.91 8935.61 237.63 o 12 6 0 4495.42 4997.41 141.48 o 14 6 0 1246.51 1300.20 51.45 o 16 6 0 191.02 125.27 21.91 o 1 7 0 4381.19 4224.45 81.27 o 3 7 0 3833.37 3927.98 79.01 o 5 7 0 1056.29 1092.26 81.12 o 7 7 0 2301.15 2519.66 113.96 o 9 7 0 6581.12 6342.75 172.36 o 11 7 0 4940.50 5770.24 162.13 o 13 7 0 908.36 1001.98 44.41 o 15 7 0 116.83 111.08 22.61 o 0 8 0 5092.97 5216.20 141.65 o 2 8 0 1800.58 1720.64 91.88 o 4 8 0 13.71 0.08 5.41 o 6 8 0 6.77 14.88 9.41 o 8 8 0 233.58 222.18 17.84 o 10 8 0 690.13 694.52 32.88 o 12 8 0 637.72 737.87 39.06 o 1 9 0 181.38 150.51 10.87 o 3 9 0 256.42 258.99 13.50 o 5 9 0 64.54 31.31 11.37 o 7 9 0 27.13 -9.97 9.97 o 9 9 0 22.23 -6.32 10.95 o 11 9 0 97.86 143.65 18.68 o 0 10 0 2581.56 2632.24 80.51 o 2 10 0 1551.73 1656.57 40.12 o 4 10 0 796.07 747.12 34.57 o 6 10 0 382.59 460.01 26.97 o 8 10 0 402.64 348.62 25.42 o 1 11 0 3526.02 3659.84 108.73 o -19 1 1 454.16 443.89 23.74 o -17 1 1 1263.05 1420.94 48.22 o -15 1 1 731.19 683.66 63.94 o -13 1 1 164.84 174.74 8.73 o -11 1 1 739.30 669.14 20.25 o -9 1 1 5253.12 5174.79 83.35 o -7 1 1 10018.50 9983.36 146.47 o -5 1 1 2009.71 1992.54 47.28 o -3 1 1 7758.37 8061.41 144.38 o -1 1 1 20028.66 20037.51 738.79 o 1 1 1 8787.96 9174.59 180.63 o 3 1 1 17386.60 17466.72 384.95 o 5 1 1 4504.36 4559.53 87.63 o 7 1 1 62.31 58.65 5.53 o 9 1 1 535.91 553.52 29.16 o 11 1 1 3194.52 3306.38 65.25 o 13 1 1 4078.72 4013.44 79.10 o 15 1 1 802.84 753.75 22.55 o 17 1 1 177.22 132.29 17.27 o -18 2 1 2592.39 2742.75 81.36 o -16 2 1 1174.48 1105.55 41.75 o -14 2 1 1507.51 1574.72 34.96 o -12 2 1 2769.74 2838.63 52.31 o -10 2 1 15402.53 16080.98 235.87 o -8 2 1 28231.51 29258.78 429.21 o -6 2 1 13284.71 12779.82 186.65 o -4 2 1 3819.69 3737.78 59.95 o -2 2 1 61.20 83.63 13.98 o 0 2 1 21594.41 22493.77 622.22 o 2 2 1 40662.02 37570.04 667.13 o 4 2 1 29842.98 28958.40 420.35 o 6 2 1 10819.87 10919.05 160.54 o 8 2 1 2062.73 2047.10 34.77 o 10 2 1 6045.80 5871.21 127.15 o 12 2 1 8094.31 8344.31 181.95 o 14 2 1 5340.90 5105.17 126.31 o 18 2 1 108.36 79.90 22.19 o -17 3 1 3177.96 3795.16 112.82 o -15 3 1 7.43 41.67 13.06 o -13 3 1 112.89 176.73 17.34 o -11 3 1 8220.19 8100.44 149.28 o -9 3 1 20103.21 19522.47 285.34 o -7 3 1 40673.67 40923.19 513.87 o -5 3 1 21778.17 22373.67 325.47 o -3 3 1 637.70 627.96 24.68 o -1 3 1 4727.28 4553.50 101.17 o 1 3 1 51512.25 49556.52 879.65 o 3 3 1 75671.71 68713.27 1219.12 o 5 3 1 15835.15 15236.69 222.76 o 7 3 1 4486.78 4398.60 66.87 o 9 3 1 1640.89 1675.12 28.42 o 11 3 1 1562.43 1500.77 34.08 o 13 3 1 8856.08 8955.50 167.11 o 15 3 1 4906.69 4895.80 138.55 o 17 3 1 798.46 767.90 38.78 o -18 4 1 1550.56 1539.52 57.65 o -16 4 1 2191.67 2172.62 70.22 o -14 4 1 2736.35 2722.49 56.15 o -12 4 1 1040.09 1034.40 25.25 o -10 4 1 6658.62 6780.53 152.37 o -8 4 1 14869.27 14699.72 309.27 o -6 4 1 4051.11 3841.05 58.65 o -4 4 1 2732.51 2642.94 102.41 o -2 4 1 7366.52 7338.43 300.07 o 0 4 1 17006.67 16467.63 294.93 o 2 4 1 13486.30 13904.03 250.40 o 4 4 1 12336.52 12283.82 344.48 o 6 4 1 4004.64 4043.42 76.84 o 8 4 1 434.72 475.59 22.69 o 10 4 1 7687.53 7929.43 218.11 o 12 4 1 10852.30 11221.93 207.39 o 16 4 1 879.34 852.70 41.60 o -17 5 1 799.06 692.03 36.81 o -15 5 1 37.53 55.04 17.55 o -13 5 1 81.91 93.50 11.09 o -11 5 1 359.67 391.84 23.88 o -9 5 1 2501.56 2521.73 70.58 o -7 5 1 4660.29 4714.11 88.15 o -5 5 1 2729.83 3043.08 146.66 o -3 5 1 302.59 306.83 9.62 o -1 5 1 842.67 842.66 19.23 o 1 5 1 6037.73 6585.16 300.42 o 3 5 1 7737.11 7854.67 144.27 o 5 5 1 1600.92 1649.67 54.04 o 7 5 1 97.25 101.26 14.25 o 9 5 1 31.75 47.47 8.43 o 11 5 1 453.43 468.64 28.10 o 13 5 1 1656.38 1588.14 56.96 o 15 5 1 490.60 423.25 31.61 o -16 6 1 89.53 53.22 17.83 o -14 6 1 19.44 -3.51 10.53 o -12 6 1 3.33 -0.42 9.41 o -10 6 1 80.62 105.32 14.04 o -8 6 1 22.43 10.11 7.86 o -6 6 1 33.73 38.50 4.86 o -4 6 1 562.88 586.97 26.35 o -2 6 1 309.35 308.97 10.79 o 0 6 1 352.08 369.35 11.59 o 2 6 1 103.63 153.35 10.95 o 4 6 1 89.02 82.11 14.82 o 6 6 1 169.08 206.95 15.66 o 8 6 1 3.28 14.65 7.58 o 10 6 1 1.17 -7.16 7.16 o 12 6 1 123.89 106.73 18.12 o 14 6 1 116.83 99.42 24.29 o -15 7 1 91.92 94.79 17.83 o -13 7 1 444.44 412.00 25.99 o -11 7 1 1244.04 1240.56 45.83 o -9 7 1 2553.34 2401.09 72.65 o -7 7 1 3604.52 3473.45 99.26 o -5 7 1 969.73 1042.33 45.97 o -3 7 1 1351.52 1388.28 73.91 o -1 7 1 3257.78 3300.99 64.90 o 1 7 1 3000.75 3031.01 60.35 o 3 7 1 5404.17 5696.67 108.32 o 5 7 1 2579.09 2915.90 59.72 o 7 7 1 586.50 662.34 41.31 o 9 7 1 641.18 627.77 31.89 o 11 7 1 801.28 813.19 38.78 o 13 7 1 1085.81 1065.92 46.94 o -14 8 1 153.38 165.99 20.78 o -12 8 1 1046.04 995.36 40.48 o -10 8 1 5423.14 5381.63 151.18 o -8 8 1 6711.85 7403.53 200.62 o -6 8 1 5168.79 5016.47 138.65 o -4 8 1 1602.28 1712.55 151.42 o -2 8 1 6.47 44.76 8.45 o 0 8 1 3550.53 3533.68 70.38 o 2 8 1 11322.13 11534.04 212.27 o 4 8 1 7119.91 7433.54 265.15 o 6 8 1 3846.49 3915.69 78.62 o 8 8 1 1117.39 1193.69 45.97 o 10 8 1 788.93 900.98 41.87 o 12 8 1 2069.66 2104.39 73.43 o -11 9 1 896.04 886.14 40.47 o -9 9 1 3272.46 3200.00 97.04 o -7 9 1 5182.07 4960.57 139.98 o -5 9 1 1852.17 1848.70 61.90 o -3 9 1 2026.35 2023.70 65.29 o -1 9 1 4790.77 4537.23 89.02 o 1 9 1 5634.46 5723.89 110.39 o 3 9 1 7254.15 7733.42 146.85 o 5 9 1 2661.25 2905.45 61.81 o 7 9 1 247.52 277.94 21.21 o 9 9 1 672.37 688.85 36.53 o -8 10 1 2369.37 2081.88 70.49 o -6 10 1 1240.78 1218.04 48.07 o -4 10 1 366.05 320.81 23.88 o -2 10 1 182.88 143.95 19.38 o 0 10 1 1319.40 1315.08 38.10 o 2 10 1 2857.77 2864.63 74.55 o 4 10 1 2013.22 1942.50 64.85 o 6 10 1 766.82 604.18 31.75 o -1 11 1 29.21 5.05 14.74 o -20 0 2 138.14 189.72 18.12 o -18 0 2 3556.07 3467.55 100.18 o -16 0 2 7982.81 8367.76 221.50 o -14 0 2 4808.43 5095.01 137.85 o -12 0 2 6.20 3.71 8.42 o -10 0 2 1012.29 1018.91 22.08 o -8 0 2 14825.58 14550.15 260.47 o -6 0 2 35273.55 36752.79 1012.33 o -4 0 2 159074.39 154370.94 3864.86 o -2 0 2 34173.77 33300.48 590.75 o 0 0 2 292.10 439.47 14.48 o 2 0 2 17397.54 16587.96 419.38 o 4 0 2 18949.27 17808.35 451.29 o 6 0 2 19489.91 17752.97 451.29 o 8 0 2 12924.48 13342.84 342.76 o 10 0 2 3026.31 3441.86 97.68 o 12 0 2 1547.70 1539.47 51.20 o 14 0 2 2685.67 2810.17 84.47 o 16 0 2 5208.82 5120.34 144.18 o -19 1 2 1055.82 1066.63 40.34 o -17 1 2 3940.88 4008.98 112.92 o -15 1 2 4308.47 4415.09 121.35 o -13 1 2 2997.35 3173.77 62.20 o -11 1 2 3208.38 3526.49 54.47 o -9 1 2 3688.35 3719.72 96.90 o -7 1 2 30166.38 30097.13 436.67 o -5 1 2 25439.00 25067.90 363.71 o -3 1 2 15.16 30.13 2.76 o -1 1 2 5434.65 5205.04 76.79 o 1 1 2 4795.63 4625.84 84.84 o 3 1 2 24823.03 24307.06 671.36 o 5 1 2 43681.35 43638.24 1225.26 o 7 1 2 12335.37 12636.25 266.19 o 9 1 2 1955.89 1884.60 40.30 o 11 1 2 920.93 872.30 23.44 o 13 1 2 3473.32 3404.44 115.49 o 15 1 2 4220.57 3994.29 81.60 o 17 1 2 1745.88 1595.89 41.56 o -20 2 2 44.78 58.41 12.08 o -18 2 2 101.34 112.76 12.78 o -16 2 2 725.82 734.59 26.70 o -14 2 2 2009.52 2010.44 89.51 o -12 2 2 241.19 217.33 30.76 o -10 2 2 317.56 303.55 10.47 o -8 2 2 5305.25 5496.98 101.58 o -6 2 2 6565.33 6174.70 112.78 o -4 2 2 9433.85 9460.18 138.54 o -2 2 2 3330.05 3298.90 98.10 o 0 2 2 1019.07 984.31 36.89 o 2 2 2 5029.88 5141.24 227.41 o 4 2 2 6599.45 6427.95 111.00 o 6 2 2 6729.27 7050.88 165.08 o 8 2 2 1179.66 1152.97 26.90 o 10 2 2 47.67 66.05 7.88 o 12 2 2 267.78 262.57 33.08 o 14 2 2 1292.14 1269.75 32.74 o 16 2 2 1141.56 1012.99 42.73 o -19 3 2 2.87 37.07 12.92 o -17 3 2 44.03 35.99 21.20 o -15 3 2 34.48 55.01 22.40 o -13 3 2 47.12 55.77 6.74 o -11 3 2 70.79 78.77 6.91 o -9 3 2 240.54 215.56 24.86 o -7 3 2 14.01 24.98 11.37 o -5 3 2 31.78 52.98 5.87 o -3 3 2 2.42 0.25 2.33 o -1 3 2 95.66 164.36 35.39 o 1 3 2 96.71 114.62 5.60 o 3 3 2 245.57 264.86 27.81 o 5 3 2 58.83 53.70 5.35 o 7 3 2 237.20 211.96 11.59 o 9 3 2 16.88 -5.84 5.84 o 11 3 2 133.21 80.49 26.33 o 13 3 2 4.25 7.30 12.01 o 15 3 2 16.50 -11.09 11.09 o -18 4 2 707.22 595.17 30.91 o -16 4 2 501.60 485.40 52.26 o -14 4 2 1026.43 946.31 25.15 o -12 4 2 549.17 529.56 23.60 o -10 4 2 532.40 524.32 15.50 o -8 4 2 6249.80 6522.41 121.21 o -6 4 2 8180.38 7963.34 118.14 o -4 4 2 5017.63 4719.68 87.05 o -2 4 2 1843.12 1776.51 35.37 o 0 4 2 3409.63 3609.13 68.23 o 2 4 2 4081.44 4191.49 148.95 o 4 4 2 5534.26 5597.91 106.78 o 6 4 2 7976.21 8176.45 151.17 o 8 4 2 869.45 818.87 25.51 o 10 4 2 63.27 82.85 19.52 o 12 4 2 754.69 761.71 28.17 o 14 4 2 783.34 700.61 34.99 o -17 5 2 4335.33 4564.64 132.79 o -15 5 2 4499.49 4477.59 126.23 o -13 5 2 836.87 816.96 22.75 o -11 5 2 953.43 976.15 37.46 o -9 5 2 1962.28 1936.57 41.01 o -7 5 2 9347.93 8629.63 225.05 o -5 5 2 20973.49 21301.00 381.21 o -3 5 2 10624.55 10468.21 215.05 o -1 5 2 2199.20 2239.49 61.01 o 1 5 2 662.88 604.88 22.42 o 3 5 2 10963.69 10895.76 198.80 o 5 5 2 14608.83 14303.87 259.79 o 7 5 2 8610.97 9161.36 247.85 o 9 5 2 5710.41 5793.90 111.50 o 11 5 2 949.64 937.21 27.77 o 13 5 2 1250.50 1306.94 51.87 o 15 5 2 2461.18 2334.99 79.92 o -16 6 2 2347.11 2386.92 76.69 o -14 6 2 1938.24 2025.92 46.15 o -12 6 2 482.58 446.31 16.48 o -10 6 2 885.90 1047.20 138.09 o -8 6 2 7564.78 7318.91 194.28 o -6 6 2 16098.04 15785.16 405.46 o -4 6 2 18849.67 19115.84 798.97 o -2 6 2 5693.18 5682.37 106.36 o 0 6 2 2020.00 2253.83 120.45 o 2 6 2 6731.63 7432.56 497.55 o 4 6 2 11514.97 11998.13 219.80 o 6 6 2 10986.30 11389.30 209.75 o 8 6 2 2789.93 2829.71 59.40 o 10 6 2 487.26 503.03 65.11 o 12 6 2 1028.09 1050.58 44.97 o -15 7 2 1977.62 1857.02 64.28 o -13 7 2 1490.18 1550.39 54.70 o -11 7 2 634.93 617.51 28.66 o -9 7 2 1500.48 1404.29 48.10 o -7 7 2 6173.41 5776.84 156.67 o -5 7 2 4681.40 4211.17 117.05 o -3 7 2 608.46 625.10 37.87 o -1 7 2 767.87 784.69 59.10 o 1 7 2 2018.98 2122.28 65.24 o 3 7 2 6237.72 6564.86 124.53 o 5 7 2 10342.60 10010.96 186.00 o 7 7 2 4256.67 4739.13 97.45 o 9 7 2 289.66 299.94 15.83 o 11 7 2 141.95 134.67 22.05 o -12 8 2 0.83 -9.13 10.67 o -10 8 2 0.86 19.94 12.22 o -8 8 2 223.76 237.21 18.68 o -6 8 2 1594.22 1350.23 47.12 o -4 8 2 2930.55 2651.37 78.88 o -2 8 2 951.75 986.91 37.11 o 0 8 2 7.43 8.04 13.76 o 2 8 2 250.49 288.02 13.46 o 4 8 2 910.47 998.18 38.72 o 6 8 2 489.01 478.68 19.15 o 8 8 2 202.85 193.83 14.48 o 10 8 2 68.01 90.85 19.80 o -11 9 2 44.67 61.08 17.83 o -9 9 2 64.71 49.15 16.57 o -7 9 2 101.63 100.83 16.71 o -5 9 2 80.06 97.17 18.11 o -3 9 2 173.27 172.74 17.69 o -1 9 2 336.10 334.34 30.06 o 1 9 2 37.81 62.43 9.19 o 3 9 2 20.44 60.32 42.33 o 5 9 2 74.88 82.51 45.01 o 7 9 2 172.52 176.38 23.73 o -8 10 2 1096.97 998.59 43.71 o -6 10 2 1652.51 1645.96 59.48 o -4 10 2 1674.10 1631.55 57.94 o -2 10 2 632.40 688.56 33.58 o 0 10 2 398.12 344.98 23.74 o 2 10 2 762.67 748.86 38.01 o 4 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