#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/47/2234706.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_2234706_Fobs loop_ _publ_author_name 'Tong, Shao-Wei' 'Li, Shi-Jie' 'Song, Wen-Dong' 'Miao, Dong-Liang' 'An, Jing-Bo' _publ_section_title ; catena-Poly[(trans-diaquacadmium)-bis{\m-5-[4-(1H-imidazol-1-yl)phenyl]tetrazol-1-ido}] ; _journal_coeditor_code KP2399 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m585 _journal_page_last m586 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.762 _cell_angle_beta 97.495 _cell_angle_gamma 106.073 _cell_length_a 7.6070 _cell_length_b 8.0621 _cell_length_c 9.1509 _exptl_crystal_F_000 286.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file kp2399Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 110823c in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 127.52 _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' 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 0 820.87 820.97 12.43 o 2 0 0 181.97 201.00 6.24 o 3 0 0 4.83 3.01 0.82 o 4 0 0 953.98 1015.82 11.26 o 5 0 0 698.84 720.01 14.22 o 6 0 0 335.82 343.90 10.45 o 7 0 0 161.09 167.67 8.04 o 8 0 0 81.06 78.39 11.16 o -8 1 0 169.54 161.01 19.46 o -7 1 0 84.94 90.60 6.38 o -6 1 0 608.98 614.61 14.12 o -5 1 0 224.46 231.69 7.72 o -4 1 0 820.37 847.82 19.92 o -3 1 0 1799.27 1818.51 30.11 o -2 1 0 16261.53 12776.03 151.91 o -1 1 0 747.43 767.89 12.79 o 0 1 0 2217.38 2129.11 28.29 o 1 1 0 2145.09 2235.18 21.88 o 2 1 0 149.33 154.87 3.44 o 3 1 0 705.12 706.36 8.75 o 4 1 0 665.19 668.35 9.27 o 5 1 0 843.13 915.47 16.40 o 6 1 0 50.48 39.68 7.41 o 7 1 0 1.27 -1.09 3.95 o 8 1 0 386.38 379.34 20.61 o -8 2 0 589.51 581.69 24.98 o -7 2 0 416.66 410.65 12.74 o -6 2 0 39.76 46.07 7.18 o -5 2 0 547.49 562.13 17.94 o -4 2 0 1737.25 1835.10 25.62 o -3 2 0 4316.22 4503.69 57.01 o -2 2 0 2789.20 2901.06 53.56 o -1 2 0 1212.54 1255.11 17.33 o 0 2 0 13.34 18.19 1.12 o 1 2 0 716.73 731.13 10.72 o 2 2 0 1390.57 1401.26 26.97 o 3 2 0 2449.22 2624.55 26.24 o 4 2 0 11.68 7.41 2.21 o 5 2 0 173.28 195.22 12.20 o 6 2 0 311.46 315.58 16.71 o 7 2 0 108.24 109.30 13.21 o -8 3 0 70.28 77.61 10.43 o -7 3 0 587.82 578.48 14.70 o -6 3 0 388.86 389.69 16.52 o -5 3 0 641.06 674.78 20.36 o -4 3 0 627.69 629.79 11.29 o -3 3 0 1005.31 1002.26 22.19 o -2 3 0 1941.94 2090.17 23.22 o -1 3 0 219.36 192.84 4.97 o 0 3 0 1186.55 1189.63 11.74 o 1 3 0 2913.68 3150.04 33.39 o 2 3 0 10.67 5.13 1.00 o 3 3 0 310.31 304.81 8.59 o 4 3 0 295.31 307.16 9.28 o 5 3 0 212.29 224.25 13.62 o 6 3 0 510.97 501.41 22.20 o 7 3 0 283.98 304.53 18.87 o -8 4 0 69.29 101.13 12.10 o -7 4 0 140.06 149.75 11.64 o -6 4 0 307.01 298.40 14.91 o -5 4 0 713.45 715.22 21.83 o -4 4 0 1930.12 2011.84 30.68 o -3 4 0 144.99 125.60 5.88 o -2 4 0 820.67 812.46 13.27 o -1 4 0 208.13 180.73 5.38 o 0 4 0 280.65 270.27 5.20 o 1 4 0 1228.24 1266.84 18.88 o 2 4 0 1373.16 1453.12 53.45 o 3 4 0 155.13 155.76 9.31 o 4 4 0 330.78 330.63 10.68 o 5 4 0 267.29 261.24 15.55 o 6 4 0 539.60 554.08 24.82 o -8 5 0 4.22 10.87 6.04 o -7 5 0 433.29 443.71 20.24 o -6 5 0 821.94 838.22 26.48 o -5 5 0 156.16 153.00 10.44 o -4 5 0 399.55 402.75 10.21 o -3 5 0 146.39 136.20 5.79 o -2 5 0 796.47 857.48 14.82 o -1 5 0 1243.95 1324.86 18.58 o 0 5 0 664.88 682.34 13.65 o 1 5 0 473.70 486.66 11.79 o 2 5 0 206.39 221.31 11.53 o 3 5 0 894.55 878.66 18.35 o 4 5 0 521.07 518.41 14.61 o 5 5 0 306.30 311.32 17.89 o -8 6 0 143.24 134.52 12.68 o -7 6 0 194.41 181.37 13.58 o -6 6 0 477.44 506.16 20.91 o -5 6 0 150.80 159.39 7.07 o -4 6 0 32.09 36.16 4.20 o -3 6 0 544.24 567.43 12.95 o -2 6 0 960.15 972.39 17.10 o -1 6 0 2969.07 3001.20 54.53 o 0 6 0 6.22 3.05 2.36 o 1 6 0 459.16 474.18 12.83 o 2 6 0 165.42 182.23 12.13 o 3 6 0 609.60 598.51 15.96 o 4 6 0 260.79 262.38 12.26 o -7 7 0 58.67 46.36 9.25 o -6 7 0 25.16 25.06 7.21 o -5 7 0 739.78 751.15 16.80 o -4 7 0 845.22 827.28 17.47 o -3 7 0 1157.27 1170.95 46.24 o -2 7 0 50.25 30.03 6.85 o -1 7 0 471.95 488.98 20.10 o 0 7 0 257.38 281.81 15.60 o 1 7 0 312.06 332.76 11.63 o 2 7 0 478.61 465.80 14.41 o 3 7 0 130.15 126.22 8.73 o -6 8 0 320.07 335.76 18.02 o -5 8 0 321.07 320.44 11.40 o -4 8 0 239.26 288.92 15.49 o -3 8 0 237.47 260.33 15.19 o -2 8 0 35.46 42.02 8.50 o -1 8 0 41.15 43.88 8.57 o 0 8 0 609.40 602.84 25.06 o 1 8 0 222.54 201.98 14.63 o -5 9 0 47.40 48.70 9.34 o -4 9 0 12.96 16.09 6.68 o -3 9 0 115.73 121.13 11.46 o -2 9 0 226.91 250.92 16.51 o -1 9 0 233.87 238.25 16.48 o 0 -9 1 60.08 41.19 9.29 o 1 -9 1 167.52 177.13 13.95 o 2 -9 1 227.94 216.47 15.10 o 3 -9 1 66.39 75.54 10.61 o 4 -9 1 176.62 172.55 12.82 o 5 -9 1 190.39 195.50 13.49 o -2 -8 1 70.28 60.58 10.25 o -1 -8 1 97.81 117.04 11.10 o 0 -8 1 271.56 275.70 16.36 o 1 -8 1 91.87 80.47 10.87 o 2 -8 1 146.36 136.17 11.12 o 3 -8 1 730.42 699.89 24.84 o 4 -8 1 694.63 712.47 18.05 o 5 -8 1 348.51 330.41 11.73 o 6 -8 1 17.48 16.18 6.64 o -3 -7 1 58.23 61.09 8.54 o -2 -7 1 251.96 244.85 15.21 o -1 -7 1 372.32 384.13 18.39 o 0 -7 1 206.55 196.08 12.71 o 1 -7 1 1033.61 1102.78 30.77 o 2 -7 1 360.55 358.52 16.33 o 3 -7 1 314.97 332.97 11.41 o 4 -7 1 250.63 262.62 9.55 o 5 -7 1 642.60 618.03 15.25 o 6 -7 1 41.06 34.58 7.50 o 7 -7 1 71.90 63.23 10.12 o -4 -6 1 388.77 380.69 12.91 o -3 -6 1 111.57 111.61 6.93 o -2 -6 1 111.86 108.97 6.29 o -1 -6 1 881.82 891.70 17.29 o 0 -6 1 1001.85 1020.58 17.95 o 1 -6 1 338.23 352.99 9.50 o 2 -6 1 313.01 297.61 15.55 o 3 -6 1 460.46 463.17 11.67 o 4 -6 1 134.00 153.99 6.88 o 5 -6 1 458.13 465.82 12.23 o 6 -6 1 337.65 341.88 17.20 o 7 -6 1 105.08 98.09 11.87 o 8 -6 1 121.96 130.61 12.52 o -5 -5 1 6.25 6.33 5.34 o -4 -5 1 490.59 479.58 13.65 o -3 -5 1 1053.53 1077.20 39.58 o -2 -5 1 584.18 614.79 13.74 o -1 -5 1 3.41 3.90 2.67 o 0 -5 1 222.61 196.93 5.04 o 1 -5 1 1047.22 1064.74 16.46 o 2 -5 1 981.94 1029.66 16.66 o 3 -5 1 694.56 736.37 14.00 o 4 -5 1 991.64 1097.65 18.22 o 5 -5 1 47.84 56.08 4.30 o 6 -5 1 349.70 357.37 17.11 o 7 -5 1 25.67 28.64 6.96 o 8 -5 1 620.97 616.33 25.62 o -6 -4 1 237.05 240.80 15.83 o -5 -4 1 199.70 217.93 13.75 o -4 -4 1 107.18 109.45 6.11 o -3 -4 1 273.13 272.85 19.46 o -2 -4 1 453.85 477.12 17.91 o -1 -4 1 438.36 415.95 9.36 o 0 -4 1 843.67 838.04 10.29 o 1 -4 1 1399.56 1416.93 18.42 o 2 -4 1 3143.59 3348.00 35.48 o 3 -4 1 2.45 -0.01 1.41 o 4 -4 1 516.41 538.40 11.07 o 5 -4 1 541.25 579.26 19.67 o 6 -4 1 1115.90 1147.78 31.00 o 7 -4 1 57.31 59.11 9.10 o 8 -4 1 116.01 126.04 11.78 o -7 -3 1 133.72 100.95 12.73 o -6 -3 1 291.15 289.16 16.51 o -5 -3 1 194.64 191.11 12.24 o -4 -3 1 88.95 81.45 4.69 o -3 -3 1 45.94 46.41 6.38 o -2 -3 1 1582.28 1692.70 25.69 o -1 -3 1 2252.05 2346.75 25.94 o 0 -3 1 3609.65 3670.70 77.41 o 1 -3 1 312.47 285.28 6.28 o 2 -3 1 696.05 751.09 11.64 o 3 -3 1 1902.30 1974.03 23.12 o 4 -3 1 435.04 452.95 9.28 o 5 -3 1 655.91 696.96 13.54 o 6 -3 1 733.26 754.89 15.59 o 7 -3 1 453.34 453.19 15.92 o 8 -3 1 79.42 89.25 11.26 o -7 -2 1 0.49 7.08 4.97 o -6 -2 1 333.17 329.19 16.82 o -5 -2 1 88.45 87.57 8.01 o -4 -2 1 1119.62 1122.94 13.43 o -3 -2 1 821.82 841.24 10.38 o -2 -2 1 2477.63 2515.67 21.29 o -1 -2 1 1591.95 1687.53 18.69 o 0 -2 1 310.46 342.29 5.28 o 1 -2 1 3189.72 3167.67 30.27 o 2 -2 1 2054.63 2117.77 22.32 o 3 -2 1 3644.12 3681.15 36.06 o 4 -2 1 1198.21 1264.66 13.71 o 5 -2 1 10.41 3.30 2.59 o 6 -2 1 327.34 342.45 10.28 o 7 -2 1 364.79 378.57 20.09 o 8 -2 1 210.31 236.18 10.32 o -8 -1 1 291.07 297.32 18.12 o -7 -1 1 53.87 54.45 8.78 o -6 -1 1 330.86 336.16 10.47 o -5 -1 1 403.00 412.91 18.50 o -4 -1 1 499.86 519.32 7.70 o -3 -1 1 1406.35 1488.44 16.80 o -2 -1 1 3625.59 3661.44 52.74 o -1 -1 1 4543.44 4673.50 58.35 o 0 -1 1 5947.21 4784.07 41.99 o 1 -1 1 651.12 662.21 12.10 o 2 -1 1 1580.40 1547.95 13.68 o 3 -1 1 138.04 123.74 3.31 o 4 -1 1 1817.06 1940.64 18.55 o 5 -1 1 164.01 161.96 6.45 o 6 -1 1 192.25 192.25 7.80 o 7 -1 1 147.25 152.67 7.72 o 8 -1 1 202.21 223.81 14.73 o -8 0 1 75.46 60.72 9.78 o -7 0 1 146.68 147.05 7.56 o -6 0 1 282.80 282.89 17.67 o -5 0 1 1243.65 1303.78 27.95 o -4 0 1 1742.36 1745.86 31.10 o -3 0 1 1802.76 1835.48 30.06 o -2 0 1 4534.92 4331.92 56.16 o -1 0 1 2534.03 2372.97 31.67 o 0 0 1 1579.07 1245.11 18.45 o 1 0 1 354.95 372.05 5.48 o 2 0 1 344.75 345.01 5.09 o 3 0 1 73.28 66.01 2.49 o 4 0 1 768.33 791.58 10.25 o 5 0 1 444.18 489.56 15.09 o 6 0 1 506.45 514.31 13.10 o 7 0 1 321.91 328.03 17.05 o 8 0 1 90.39 104.79 12.70 o -8 1 1 123.33 123.26 7.67 o -7 1 1 191.70 194.74 8.64 o -6 1 1 352.19 321.35 14.13 o -5 1 1 2776.86 2758.49 47.06 o -4 1 1 2875.33 2928.87 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307.84 322.13 9.33 o 2 -6 2 714.98 744.48 30.29 o 3 -6 2 507.27 557.51 13.15 o 4 -6 2 146.91 150.82 6.88 o 5 -6 2 434.62 421.79 11.85 o 6 -6 2 208.66 212.08 13.74 o 7 -6 2 33.82 39.26 8.06 o 8 -6 2 590.65 564.06 25.31 o -6 -5 2 39.14 46.40 8.93 o -5 -5 2 92.75 99.93 11.46 o -4 -5 2 783.99 787.87 17.15 o -3 -5 2 287.67 290.40 17.91 o -2 -5 2 139.91 144.39 6.24 o -1 -5 2 81.55 82.22 4.45 o 0 -5 2 510.68 528.74 8.48 o 1 -5 2 1674.38 1736.62 23.31 o 2 -5 2 881.83 909.06 21.66 o 3 -5 2 915.30 952.69 16.71 o 4 -5 2 120.99 111.09 5.50 o 5 -5 2 86.17 94.65 6.54 o 6 -5 2 1056.45 1067.28 30.86 o 7 -5 2 242.94 242.68 15.07 o 8 -5 2 171.12 188.64 14.40 o -6 -4 2 65.86 59.97 9.74 o -5 -4 2 196.91 208.23 13.20 o -4 -4 2 39.81 39.51 4.55 o -3 -4 2 503.66 490.29 11.54 o -2 -4 2 1173.98 1213.10 30.36 o -1 -4 2 1006.29 1039.18 15.53 o 0 -4 2 1009.64 1061.74 12.00 o 1 -4 2 2037.31 2045.27 24.68 o 2 -4 2 88.92 54.92 4.15 o 3 -4 2 346.17 384.93 9.24 o 4 -4 2 1220.26 1285.20 19.35 o 5 -4 2 980.75 987.88 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