#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/83/2218339.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_2218339_Fobs loop_ _publ_author_name 'Guo, Ying' 'Cai, Hua' 'Li, Jiangang' 'Wan, Guobao' _publ_section_title ; catena-Poly[[bis[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one-\kN^4^]cadmium(II)]-di-\m-azido-\k^4^N^1^:N^3^] ; _journal_coeditor_code BV2096 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m784 _journal_volume 64 _journal_year 2008 _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 91.980 _cell_angle_gamma 90.000 _cell_length_a 10.1626 _cell_length_b 17.7315 _cell_length_c 28.1242 _exptl_crystal_F_000 2416.00 _reflns_d_resolution_high 0.8399 _[local]_cod_data_source_file bv2096Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70508A in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 582.30 _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 4.77 -4.95 3.30 o 2 0 0 149941.48 153804.91 2235.34 o 3 0 0 725.73 706.60 18.35 o 4 0 0 91870.55 91513.15 1331.48 o 5 0 0 11.52 -22.07 14.72 o 6 0 0 8381.16 7110.10 115.38 o 7 0 0 47.39 57.97 18.02 o 8 0 0 7463.00 6602.31 112.92 o 9 0 0 29.15 18.49 25.42 o 10 0 0 32331.58 31099.91 566.25 o 11 0 0 32.63 0.68 55.58 o 12 0 0 3170.75 3095.56 304.92 o 1 1 0 92.87 109.15 10.67 o 2 1 0 20.37 17.87 4.02 o 3 1 0 599.64 576.35 12.22 o 4 1 0 166.75 159.46 8.25 o 5 1 0 154.47 171.94 10.10 o 6 1 0 572.98 563.55 16.94 o 7 1 0 266.66 270.54 15.27 o 8 1 0 914.02 858.49 26.61 o 9 1 0 51.86 22.38 17.33 o 10 1 0 2120.54 2154.47 54.45 o 11 1 0 124.23 94.35 29.21 o 12 1 0 452.68 436.06 46.62 o 0 2 0 573.38 332.80 20.43 o 1 2 0 38934.18 41239.78 723.47 o 2 2 0 7.37 7.15 5.74 o 3 2 0 104581.96 107969.27 1205.64 o 4 2 0 164.35 160.57 11.43 o 5 2 0 29168.01 28446.87 297.24 o 6 2 0 885.17 1173.24 63.16 o 7 2 0 13345.47 13425.08 147.01 o 8 2 0 78.18 147.28 15.97 o 9 2 0 7628.52 7477.85 98.87 o 10 2 0 36.16 106.70 33.53 o 11 2 0 3924.99 3798.75 82.67 o 12 2 0 15.10 85.94 39.54 o 1 3 0 139.13 146.56 8.07 o 2 3 0 6556.99 6514.06 85.08 o 3 3 0 5553.18 5507.80 66.15 o 4 3 0 8.44 21.13 7.60 o 5 3 0 483.03 507.15 14.71 o 6 3 0 1338.61 1376.15 28.04 o 7 3 0 941.25 958.12 24.38 o 8 3 0 109.56 114.23 17.52 o 9 3 0 422.90 443.90 23.17 o 10 3 0 1360.56 1422.07 40.99 o 11 3 0 418.08 526.31 34.74 o 0 4 0 187340.42 201270.88 4277.70 o 1 4 0 2099.06 2010.11 41.75 o 2 4 0 59138.40 61437.59 770.55 o 3 4 0 5075.88 5045.71 93.29 o 4 4 0 2438.20 2334.30 33.64 o 5 4 0 634.88 691.49 27.95 o 6 4 0 39.50 9.12 11.30 o 7 4 0 2419.69 2825.48 100.01 o 8 4 0 1187.54 1167.81 33.56 o 9 4 0 325.69 393.30 22.84 o 10 4 0 551.03 526.36 40.27 o 11 4 0 452.83 435.48 139.73 o 1 5 0 1695.01 1736.30 29.49 o 2 5 0 1909.68 2037.06 34.75 o 3 5 0 1017.94 962.65 20.54 o 4 5 0 413.86 373.12 14.45 o 5 5 0 2142.72 2232.56 42.74 o 6 5 0 169.01 178.78 14.01 o 7 5 0 4108.82 4218.72 67.82 o 8 5 0 35.47 5.28 16.86 o 9 5 0 1349.57 1345.08 60.12 o 10 5 0 68.58 44.22 25.86 o 11 5 0 2153.37 2327.21 82.84 o 0 6 0 3584.30 3653.64 70.29 o 1 6 0 56563.18 56885.28 812.74 o 2 6 0 64.74 47.87 7.28 o 3 6 0 107440.65 108415.59 1356.86 o 4 6 0 2744.95 2839.96 44.93 o 5 6 0 67629.65 70893.84 902.27 o 6 6 0 1001.19 1088.60 30.07 o 7 6 0 26998.48 26707.29 345.40 o 8 6 0 102.18 97.35 24.24 o 9 6 0 8651.21 8746.26 149.40 o 10 6 0 419.78 509.59 50.47 o 11 6 0 3250.14 3282.95 153.07 o 1 7 0 239.59 254.07 13.50 o 2 7 0 1978.58 2018.46 35.90 o 3 7 0 1495.74 1492.84 27.68 o 4 7 0 1511.48 1518.71 30.37 o 5 7 0 157.02 169.29 14.38 o 6 7 0 3939.78 3975.26 63.29 o 7 7 0 45.35 86.88 23.97 o 8 7 0 2154.24 2085.21 55.12 o 9 7 0 6.62 -42.53 28.35 o 10 7 0 2078.19 2048.60 131.25 o 11 7 0 29.06 94.19 69.95 o 0 8 0 67451.31 69540.55 1245.13 o 1 8 0 876.59 825.61 20.52 o 2 8 0 14230.30 13923.23 204.54 o 3 8 0 1842.88 1887.59 36.88 o 4 8 0 42333.72 42678.73 567.22 o 5 8 0 233.19 221.95 20.81 o 6 8 0 29467.37 29172.76 646.02 o 7 8 0 203.71 192.78 25.97 o 8 8 0 6861.13 7074.76 124.64 o 9 8 0 185.81 181.75 46.58 o 10 8 0 5313.87 5472.02 137.61 o 11 8 0 237.55 266.31 77.92 o 1 9 0 224.36 241.24 15.29 o 2 9 0 108.78 105.61 10.44 o 3 9 0 175.44 144.04 14.93 o 4 9 0 49.10 70.77 17.77 o 5 9 0 24.62 2.83 18.94 o 6 9 0 146.44 134.21 43.14 o 7 9 0 54.66 -3.82 23.21 o 8 9 0 2.80 -10.24 25.87 o 9 9 0 72.83 16.31 41.17 o 10 9 0 23.35 64.12 122.42 o 0 10 0 25273.20 25378.21 451.86 o 1 10 0 389.89 322.74 24.65 o 2 10 0 7218.89 7029.66 191.85 o 3 10 0 11.77 -0.17 20.15 o 4 10 0 6897.10 6970.00 116.52 o 5 10 0 164.35 226.78 24.22 o 6 10 0 3085.50 3209.08 69.23 o 7 10 0 430.00 299.98 30.04 o 8 10 0 1613.73 1768.47 124.84 o 9 10 0 148.17 126.95 45.32 o 10 10 0 2496.52 2940.32 134.54 o 1 11 0 17.64 35.47 12.46 o 2 11 0 1173.70 1174.02 69.43 o 3 11 0 0.41 32.06 24.93 o 4 11 0 7.07 -10.75 21.46 o 5 11 0 14.04 -0.30 20.93 o 6 11 0 3060.27 3083.81 69.04 o 7 11 0 1.44 -26.97 28.21 o 8 11 0 3882.91 3959.76 109.58 o 9 11 0 11.57 -11.08 46.09 o 10 11 0 1279.85 1183.15 108.74 o 0 12 0 6836.90 6895.76 134.17 o 1 12 0 8938.42 8837.05 139.01 o 2 12 0 7383.49 7754.37 151.92 o 3 12 0 5569.59 5724.54 128.13 o 4 12 0 6869.57 6868.69 117.98 o 5 12 0 4240.40 4380.76 85.29 o 6 12 0 3349.12 3268.87 73.09 o 7 12 0 3327.56 3518.61 118.26 o 8 12 0 1910.40 1803.89 101.81 o 9 12 0 1719.74 1912.29 78.59 o 1 13 0 0.12 16.58 19.11 o 2 13 0 27.74 27.50 24.37 o 3 13 0 1255.74 1328.11 49.71 o 4 13 0 0.01 -36.14 24.09 o 5 13 0 370.84 331.66 28.83 o 6 13 0 36.67 82.09 30.68 o 7 13 0 2794.08 2775.02 91.06 o 8 13 0 6.34 -14.35 43.57 o 9 13 0 1123.93 1034.29 68.90 o 0 14 0 25.71 58.18 40.17 o 1 14 0 5663.21 6154.27 266.31 o 2 14 0 67.63 36.14 22.75 o 3 14 0 4257.34 4664.83 286.57 o 4 14 0 3.50 7.60 26.60 o 5 14 0 3364.69 3507.29 151.02 o 6 14 0 53.76 39.53 31.77 o 7 14 0 2851.60 3088.94 129.86 o 8 14 0 3.81 -56.68 45.78 o 9 14 0 1398.36 1472.79 107.01 o 1 15 0 33.56 98.21 32.20 o 2 15 0 110.61 133.10 39.13 o 3 15 0 66.71 73.56 36.60 o 4 15 0 100.73 65.67 30.73 o 5 15 0 10.24 25.01 30.00 o 6 15 0 112.69 65.45 43.10 o 7 15 0 25.90 61.17 48.15 o 8 15 0 198.76 194.61 56.93 o 0 16 0 2.67 154.10 52.98 o 1 16 0 3159.13 3107.90 87.78 o 2 16 0 360.47 554.47 66.14 o 3 16 0 4457.77 4662.20 114.84 o 4 16 0 679.40 589.43 47.70 o 5 16 0 1969.91 1945.27 63.17 o 6 16 0 558.59 580.56 54.72 o 7 16 0 2462.75 2710.04 99.10 o 1 17 0 576.44 451.88 87.79 o 2 17 0 6.23 75.62 42.97 o 3 17 0 2311.10 2093.11 150.47 o 4 17 0 23.05 11.78 35.88 o 5 17 0 181.42 110.12 65.80 o 6 17 0 7.48 6.48 45.16 o 7 17 0 236.78 168.68 63.72 o 0 18 0 6703.87 6565.56 211.94 o 1 18 0 123.06 12.32 46.40 o 2 18 0 5675.73 6052.33 142.02 o 3 18 0 63.94 82.10 47.90 o 4 18 0 3413.01 3294.00 84.77 o 5 18 0 8.09 -14.29 49.15 o 6 18 0 2028.43 2030.37 122.94 o 1 19 0 0.82 -74.55 49.70 o 2 19 0 11.46 -15.06 50.16 o 3 19 0 14.17 -0.37 51.56 o 4 19 0 272.14 256.47 48.55 o 5 19 0 17.87 -66.98 52.93 o 0 20 0 37.68 331.76 81.38 o 1 20 0 577.22 477.78 70.47 o 2 20 0 4.22 81.02 58.00 o 3 20 0 531.00 483.79 89.35 o 1 21 0 73.22 94.89 59.75 o -12 1 1 972.34 1060.22 52.32 o -11 1 1 283.98 266.09 33.03 o -10 1 1 3030.84 2942.94 49.70 o -9 1 1 133.64 129.16 17.15 o -8 1 1 2709.55 2701.55 45.07 o -7 1 1 310.03 314.04 15.28 o -6 1 1 3533.43 3478.62 45.33 o -5 1 1 662.89 686.69 15.96 o -4 1 1 785.26 752.57 15.68 o -3 1 1 1413.23 1350.49 20.89 o -2 1 1 356.30 373.31 8.17 o -1 1 1 33.45 28.04 3.19 o 1 1 1 105.67 113.66 4.18 o 2 1 1 180.68 177.26 7.34 o 3 1 1 42.31 44.41 5.49 o 4 1 1 318.09 290.38 11.46 o 5 1 1 158.26 175.53 10.19 o 6 1 1 253.88 268.02 13.01 o 7 1 1 186.58 214.20 14.49 o 8 1 1 1116.83 1145.48 26.28 o 9 1 1 135.15 110.00 17.75 o 10 1 1 2653.07 2663.71 59.07 o 11 1 1 218.54 243.77 30.46 o 12 1 1 606.66 612.55 57.43 o -12 2 1 2479.50 2416.59 70.59 o -11 2 1 86.79 140.55 28.09 o -10 2 1 4016.61 4275.28 67.62 o -9 2 1 70.82 155.24 25.39 o -8 2 1 2161.17 2263.42 38.35 o -7 2 1 124.47 131.68 13.84 o -6 2 1 55456.70 56880.65 589.35 o -5 2 1 254.33 253.38 14.82 o -4 2 1 34436.30 33731.55 384.94 o -3 2 1 2009.77 2072.65 42.17 o -2 2 1 221827.52 230405.22 2571.18 o -1 2 1 1210.03 1190.60 37.39 o 0 2 1 31846.04 33699.77 836.67 o 1 2 1 727.93 630.49 26.42 o 2 2 1 81656.17 85911.65 958.96 o 3 2 1 97.44 105.69 8.59 o 4 2 1 6147.04 5607.91 68.72 o 5 2 1 479.65 572.37 22.65 o 6 2 1 27804.13 29278.09 307.24 o 7 2 1 249.44 321.64 15.52 o 8 2 1 18876.15 20205.39 237.09 o 9 2 1 182.71 282.88 22.25 o 10 2 1 7051.57 7308.21 111.06 o 11 2 1 133.98 188.70 29.43 o 12 2 1 2153.37 2191.60 70.30 o -11 3 1 1102.13 1216.91 48.76 o -10 3 1 413.05 431.51 38.96 o -9 3 1 1175.54 1219.34 50.98 o -8 3 1 142.82 120.42 24.92 o -7 3 1 2654.52 2692.53 43.87 o -6 3 1 624.69 587.88 17.91 o -5 3 1 957.69 933.68 21.56 o -4 3 1 43.25 30.81 7.77 o -3 3 1 7032.95 6951.97 91.95 o -2 3 1 6908.09 6745.48 88.06 o -1 3 1 69.70 87.77 6.73 o 0 3 1 1623.56 1562.74 36.88 o 1 3 1 6.13 -1.96 5.41 o 2 3 1 49.05 46.16 4.93 o 3 3 1 3337.38 3450.88 43.75 o 4 3 1 312.26 346.86 11.53 o 5 3 1 722.76 707.34 18.65 o 6 3 1 444.15 452.85 16.45 o 7 3 1 978.07 1023.45 28.56 o 8 3 1 1.84 -5.53 15.97 o 9 3 1 755.59 760.13 33.07 o 10 3 1 245.38 165.68 27.10 o 11 3 1 520.76 565.51 34.15 o -11 4 1 4730.25 4888.54 122.09 o -10 4 1 14.93 1.39 21.18 o -9 4 1 3172.11 3197.95 53.75 o -8 4 1 183.26 190.51 18.65 o -7 4 1 30593.34 31209.97 357.75 o -6 4 1 12.76 7.82 11.62 o -5 4 1 27443.35 26335.14 336.55 o -4 4 1 237.78 259.87 10.53 o -3 4 1 61353.46 61846.06 775.60 o -2 4 1 80.77 68.53 11.05 o -1 4 1 10037.72 9667.53 141.48 o 0 4 1 2484.39 2545.85 69.91 o 1 4 1 131535.33 133293.39 2328.24 o 2 4 1 397.58 321.69 16.24 o 3 4 1 110352.42 111648.95 1396.64 o 4 4 1 398.29 414.92 14.93 o 5 4 1 19265.27 19226.66 221.67 o 6 4 1 317.15 302.89 15.25 o 7 4 1 35174.22 35079.61 401.05 o 8 4 1 16.24 -1.69 16.17 o 9 4 1 3919.17 3997.32 62.12 o 10 4 1 43.37 -0.26 24.63 o 11 4 1 4862.29 4947.75 99.33 o -11 5 1 744.31 831.82 91.42 o -10 5 1 130.42 117.72 65.80 o -9 5 1 397.56 358.11 23.40 o -8 5 1 6.19 19.48 16.02 o -7 5 1 1513.32 1536.11 33.07 o -6 5 1 168.29 145.78 13.26 o -5 5 1 2972.36 2980.45 48.94 o -4 5 1 344.06 368.51 17.39 o -3 5 1 850.17 796.74 18.93 o -2 5 1 6873.16 7295.25 95.80 o -1 5 1 561.68 563.74 14.64 o 0 5 1 223.93 237.55 9.14 o 1 5 1 1458.71 1449.02 38.44 o 2 5 1 3602.08 3771.24 59.31 o 3 5 1 3.31 2.31 7.43 o 4 5 1 37.21 33.10 8.62 o 5 5 1 77.66 81.69 11.40 o 6 5 1 58.27 40.11 12.29 o 7 5 1 415.31 482.94 28.00 o 8 5 1 135.91 106.52 17.96 o 9 5 1 69.63 57.97 25.79 o 10 5 1 7.06 -31.64 24.88 o 11 5 1 400.14 410.68 49.67 o -11 6 1 271.59 261.46 73.42 o -10 6 1 2506.64 2378.38 82.63 o -9 6 1 795.09 891.19 40.12 o -8 6 1 1820.17 1790.33 61.35 o -7 6 1 2695.39 2941.70 148.30 o -6 6 1 9310.90 9831.58 165.46 o -5 6 1 9141.34 9665.11 130.95 o -4 6 1 1475.29 1426.28 28.41 o -3 6 1 13614.79 14177.27 183.43 o -2 6 1 3603.00 3386.21 54.35 o -1 6 1 9131.32 9022.40 183.53 o 0 6 1 11143.93 11271.53 192.04 o 1 6 1 4145.79 4105.60 99.56 o 2 6 1 513.93 449.13 19.10 o 3 6 1 6463.93 6506.19 136.35 o 4 6 1 38635.96 39262.45 658.80 o 5 6 1 5018.73 5305.86 76.81 o 6 6 1 2309.35 2278.50 38.48 o 7 6 1 4509.50 4890.34 72.60 o 8 6 1 291.42 287.20 23.34 o 9 6 1 1731.85 1982.67 104.22 o 10 6 1 786.75 921.79 37.48 o 11 6 1 484.66 659.01 89.35 o -11 7 1 954.51 953.31 64.16 o -10 7 1 422.01 496.29 49.81 o -9 7 1 7.98 -43.74 38.28 o -8 7 1 563.11 591.38 33.06 o -7 7 1 1652.38 1592.84 39.08 o -6 7 1 1174.59 1151.79 87.52 o -5 7 1 546.98 508.86 19.29 o -4 7 1 143.93 140.85 16.34 o -3 7 1 4321.05 4414.66 62.93 o -2 7 1 124.37 91.49 8.88 o -1 7 1 985.56 979.31 23.43 o 0 7 1 32.07 31.65 6.83 o 1 7 1 2483.05 2582.08 141.64 o 2 7 1 63.19 99.75 28.74 o 3 7 1 3739.56 3889.32 63.52 o 4 7 1 566.68 596.06 22.54 o 5 7 1 976.37 998.85 30.64 o 6 7 1 148.10 186.08 17.80 o 7 7 1 1689.64 1568.20 75.22 o 8 7 1 275.41 290.40 29.99 o 9 7 1 74.08 47.23 29.82 o 10 7 1 321.65 380.70 68.91 o 11 7 1 276.66 232.37 82.07 o -11 8 1 883.15 920.36 79.30 o -10 8 1 979.83 1255.14 133.67 o -9 8 1 356.78 266.64 43.98 o -8 8 1 1177.27 1354.80 74.78 o -7 8 1 1175.09 1185.56 38.94 o -6 8 1 6130.11 6273.97 108.37 o -5 8 1 1112.36 959.70 30.94 o -4 8 1 9048.55 9153.05 123.50 o -3 8 1 2925.58 2791.02 43.71 o -2 8 1 9316.20 9197.07 137.62 o -1 8 1 12793.98 12346.34 235.96 o 0 8 1 21611.89 21768.91 273.68 o 1 8 1 821.34 776.87 20.54 o 2 8 1 5464.16 5544.24 109.08 o 3 8 1 19303.18 19534.22 284.57 o 4 8 1 12820.30 13287.37 174.83 o 5 8 1 1317.81 1331.27 39.15 o 6 8 1 6362.45 6824.58 200.55 o 7 8 1 1854.10 1940.69 95.34 o 8 8 1 1895.46 2169.93 58.32 o 9 8 1 791.15 764.14 39.93 o 10 8 1 1889.62 2358.94 114.28 o 11 8 1 754.24 800.31 90.73 o -10 9 1 1648.03 1744.61 75.79 o -9 9 1 0.09 13.49 38.54 o -8 9 1 129.68 152.55 39.00 o -7 9 1 20.38 -4.91 35.82 o -6 9 1 1295.26 1241.71 59.21 o -5 9 1 46.20 17.73 22.10 o -4 9 1 1350.02 1368.39 38.15 o -3 9 1 8.31 -7.49 9.85 o -2 9 1 948.08 1001.84 47.18 o -1 9 1 63.89 51.84 9.62 o 0 9 1 16.21 14.75 9.16 o 1 9 1 1.28 -6.82 9.49 o 2 9 1 854.65 1085.48 76.01 o 3 9 1 70.80 21.65 19.33 o 4 9 1 1800.82 1931.93 45.13 o 5 9 1 277.90 299.67 29.77 o 6 9 1 2195.95 2061.96 51.46 o 7 9 1 197.92 174.13 48.55 o 8 9 1 4.23 -33.83 26.04 o 9 9 1 25.86 39.02 40.99 o 10 9 1 631.26 833.74 60.45 o -10 10 1 5785.56 5802.56 147.40 o -9 10 1 213.98 145.29 44.19 o -8 10 1 5138.11 5057.43 125.99 o -7 10 1 283.74 259.00 30.11 o -6 10 1 4660.93 4732.21 88.66 o -5 10 1 384.56 370.09 41.03 o -4 10 1 15943.42 15756.76 241.95 o -3 10 1 36.93 85.86 20.45 o -2 10 1 9353.01 8793.54 133.70 o -1 10 1 171.79 144.91 22.94 o 0 10 1 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