#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/14/2221423.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_2221423_Fobs loop_ _publ_author_name 'Wang, Cun-Kuan' 'Li, Xiao-Yan' _publ_section_title ; Poly[\m-chlorido-[\m~4~-5-(4-pyridyl)tetrazolato]dicopper(I)] ; _journal_coeditor_code LH2752 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m363 _journal_volume 65 _journal_year 2009 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.923 _cell_angle_gamma 90.000 _cell_length_a 19.6899 _cell_length_b 3.6479 _cell_length_c 11.6337 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.7629 _[local]_cod_data_source_file lh2752Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 218.27 _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' 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 4 0 -14 962.52 872.77 108.03 o 6 0 -14 1670.35 1474.39 128.63 o 8 0 -14 349.23 215.58 69.40 o 10 0 -14 493.51 522.11 90.14 o 12 0 -14 951.71 636.01 98.16 o 14 0 -14 1743.02 1689.64 144.71 o -1 1 -14 100.72 -6.72 57.57 o 1 1 -14 101.93 88.04 58.71 o 3 1 -14 1600.96 1362.50 122.38 o 5 1 -14 2307.17 2388.60 158.06 o 7 1 -14 1725.41 1602.74 139.08 o 9 1 -14 679.26 636.11 101.59 o 11 1 -14 8.72 18.93 54.90 o 13 1 -14 927.39 804.90 77.82 o -1 1 -13 432.53 430.02 81.22 o 1 1 -13 268.05 343.97 72.40 o 3 1 -13 162.91 236.18 64.58 o 5 1 -13 161.73 114.28 58.90 o 7 1 -13 425.35 198.74 67.97 o 9 1 -13 323.07 281.83 71.97 o 11 1 -13 253.87 284.40 53.23 o 13 1 -13 316.86 246.28 61.55 o 15 1 -13 170.68 177.18 49.49 o -2 2 -13 437.40 227.60 69.16 o 0 2 -13 134.75 181.14 68.11 o 2 2 -13 427.79 304.91 82.32 o 4 2 -13 82.21 178.09 66.68 o 6 2 -13 170.88 173.94 70.30 o 8 2 -13 208.94 177.04 70.83 o 10 2 -13 319.36 303.53 85.18 o 12 2 -13 323.78 260.56 54.54 o 2 0 -12 3982.98 3832.85 184.82 o 4 0 -12 734.03 645.07 84.42 o 6 0 -12 1892.39 1989.78 131.07 o 8 0 -12 7263.80 7006.94 266.23 o 10 0 -12 4452.68 4911.56 220.16 o 12 0 -12 3338.09 3246.15 175.90 o 14 0 -12 99.09 25.33 49.94 o 16 0 -12 433.12 455.72 81.22 o 18 0 -12 1534.67 1471.62 129.44 o 20 0 -12 2184.86 2326.41 162.97 o -3 1 -12 2297.54 1906.41 133.21 o -1 1 -12 1610.59 1305.64 107.17 o 1 1 -12 1540.54 1386.73 110.17 o 3 1 -12 1813.94 1588.95 125.10 o 5 1 -12 3128.78 3169.89 168.03 o 7 1 -12 4083.87 4388.40 200.22 o 9 1 -12 3311.86 3238.94 122.82 o 11 1 -12 767.27 732.91 65.03 o 13 1 -12 398.23 459.36 44.98 o 15 1 -12 931.81 846.85 57.54 o 17 1 -12 1779.99 1743.90 79.87 o 19 1 -12 1783.83 1694.50 140.80 o -2 2 -12 709.72 630.72 85.85 o 0 2 -12 1868.16 1897.25 132.26 o 2 2 -12 2342.53 2507.98 148.33 o 4 2 -12 887.84 850.83 98.44 o 6 2 -12 826.94 714.12 79.36 o 8 2 -12 957.12 831.46 93.10 o 10 2 -12 1120.55 997.00 107.27 o 12 2 -12 1976.27 2033.53 114.21 o 14 2 -12 771.41 726.75 72.81 o -3 1 -11 1693.00 1667.74 115.47 o -1 1 -11 687.18 587.36 74.50 o 1 1 -11 296.76 304.96 62.24 o 3 1 -11 863.20 961.77 94.10 o 5 1 -11 268.48 222.93 58.86 o 7 1 -11 1304.73 1294.56 57.86 o 9 1 -11 291.43 315.84 36.65 o 11 1 -11 510.75 486.54 42.57 o 13 1 -11 403.47 328.09 43.91 o 15 1 -11 244.59 274.34 38.34 o 17 1 -11 407.26 404.47 45.49 o 19 1 -11 637.86 710.16 110.39 o -2 2 -11 423.81 431.88 72.31 o 0 2 -11 72.97 74.66 34.26 o 2 2 -11 740.58 824.80 61.48 o 4 2 -11 316.03 304.11 46.26 o 6 2 -11 456.63 446.80 52.58 o 8 2 -11 743.11 714.51 69.94 o 10 2 -11 620.99 558.64 60.05 o 12 2 -11 102.64 54.38 38.06 o 14 2 -11 318.53 351.76 53.54 o 16 2 -11 636.50 568.77 67.92 o -3 3 -11 287.53 202.70 76.93 o -1 3 -11 34.01 42.78 57.00 o 1 3 -11 101.29 68.71 40.33 o 3 3 -11 98.62 97.61 42.43 o 5 3 -11 72.73 51.88 46.26 o 7 3 -11 158.83 136.91 48.03 o 9 3 -11 40.21 65.51 41.26 o 11 3 -11 43.53 19.04 61.72 o 2 0 -10 4587.19 4436.76 179.62 o 4 0 -10 5512.06 5358.27 204.47 o 6 0 -10 1287.77 1250.13 97.58 o 8 0 -10 1116.58 1268.11 98.78 o 12 0 -10 9584.71 9505.54 275.63 o 14 0 -10 7109.06 7240.20 182.90 o 16 0 -10 2751.37 2562.77 109.36 o 18 0 -10 125.07 93.27 43.40 o 20 0 -10 2388.26 2449.17 108.66 o 22 0 -10 2042.73 2065.09 157.82 o -3 1 -10 481.30 328.14 59.14 o -1 1 -10 853.47 879.16 78.89 o 1 1 -10 1564.65 1601.88 107.36 o 3 1 -10 1737.00 1923.44 115.61 o 5 1 -10 3231.17 3355.47 102.91 o 7 1 -10 1804.12 1888.06 65.92 o 9 1 -10 94.28 127.12 27.43 o 11 1 -10 1805.28 1777.17 67.00 o 13 1 -10 1565.87 1523.76 72.68 o 15 1 -10 3227.04 3328.32 83.60 o 17 1 -10 1306.13 1276.94 58.22 o 19 1 -10 464.86 486.68 50.53 o 21 1 -10 486.74 472.73 52.46 o -6 2 -10 298.88 220.25 57.76 o -4 2 -10 867.26 960.33 91.86 o -2 2 -10 1965.18 2113.59 86.86 o 0 2 -10 1191.03 1151.12 65.98 o 2 2 -10 602.71 599.70 52.51 o 4 2 -10 156.83 104.55 70.06 o 6 2 -10 92.75 144.46 37.36 o 8 2 -10 457.14 398.17 49.73 o 10 2 -10 2251.11 2350.46 126.32 o 12 2 -10 990.62 923.32 71.45 o 14 2 -10 1251.81 1233.96 81.89 o 16 2 -10 406.79 400.01 95.37 o 18 2 -10 452.79 450.75 62.43 o -5 3 -10 640.55 657.00 96.39 o -3 3 -10 964.90 1066.12 117.09 o -1 3 -10 442.78 425.77 82.23 o 1 3 -10 92.23 7.40 36.06 o 3 3 -10 640.74 592.17 61.90 o 5 3 -10 691.17 676.53 66.17 o 7 3 -10 850.11 810.01 71.61 o 9 3 -10 2424.04 2329.83 144.01 o 11 3 -10 140.24 183.24 89.17 o 13 3 -10 13.75 -19.17 40.05 o -5 1 -9 975.05 986.81 82.18 o -3 1 -9 1649.12 1641.74 66.03 o -1 1 -9 2754.68 2786.07 88.56 o 1 1 -9 990.72 1146.01 87.47 o 3 1 -9 498.66 541.47 76.07 o 5 1 -9 923.20 995.55 47.62 o 7 1 -9 1590.84 1580.94 58.11 o 9 1 -9 925.48 928.54 46.95 o 11 1 -9 3009.28 3002.67 84.39 o 13 1 -9 137.26 164.08 25.16 o 15 1 -9 497.03 549.69 37.25 o 17 1 -9 1147.18 1214.06 53.04 o 19 1 -9 517.75 553.17 59.82 o 21 1 -9 764.04 765.10 59.81 o 23 1 -9 76.35 40.87 61.67 o -6 2 -9 355.66 429.73 66.87 o -4 2 -9 1038.43 1090.20 64.89 o -2 2 -9 360.89 345.58 43.55 o 0 2 -9 2692.10 2812.67 96.95 o 2 2 -9 214.52 183.88 37.05 o 4 2 -9 81.46 96.83 45.86 o 6 2 -9 1011.02 990.44 67.27 o 8 2 -9 739.00 737.89 80.17 o 10 2 -9 2493.18 2554.33 103.12 o 12 2 -9 102.95 115.39 43.69 o 14 2 -9 90.51 46.60 35.80 o 16 2 -9 929.38 915.35 103.95 o 18 2 -9 371.45 393.91 48.50 o 20 2 -9 446.72 539.94 77.18 o -7 3 -9 14.59 -1.05 51.37 o -5 3 -9 96.93 95.96 62.19 o -3 3 -9 57.49 -37.11 47.22 o -1 3 -9 105.96 199.27 63.62 o 1 3 -9 102.32 76.10 36.08 o 3 3 -9 28.05 29.36 34.92 o 5 3 -9 75.58 117.63 38.78 o 7 3 -9 40.30 -8.90 33.67 o 9 3 -9 304.52 250.38 52.45 o 11 3 -9 72.57 102.57 41.56 o 13 3 -9 49.09 7.96 39.39 o 15 3 -9 58.43 40.73 42.55 o 0 0 -8 3160.04 3243.53 135.02 o 2 0 -8 3651.69 3743.04 90.99 o 4 0 -8 5852.15 5726.29 132.04 o 6 0 -8 7941.44 7852.91 163.86 o 8 0 -8 9523.54 9585.61 196.03 o 10 0 -8 3482.21 3643.04 170.94 o 12 0 -8 5872.08 5877.93 157.66 o 14 0 -8 1779.49 1919.38 90.31 o 16 0 -8 4351.67 4430.03 136.41 o 18 0 -8 3692.92 3858.20 230.79 o 20 0 -8 722.92 872.10 70.47 o 22 0 -8 581.25 605.49 99.63 o 24 0 -8 601.35 605.96 106.74 o -5 1 -8 9317.62 9586.75 281.40 o -3 1 -8 5615.06 5639.05 195.41 o -1 1 -8 3682.94 3907.73 153.67 o 1 1 -8 2500.66 2667.35 80.96 o 3 1 -8 6732.22 6951.41 155.60 o 5 1 -8 11260.94 11491.68 189.21 o 7 1 -8 11935.05 11984.57 166.70 o 9 1 -8 6793.29 6934.24 112.95 o 11 1 -8 278.54 258.33 25.55 o 13 1 -8 1862.52 1922.67 57.32 o 15 1 -8 3276.64 3340.00 79.89 o 17 1 -8 5182.06 5201.17 127.68 o 19 1 -8 3281.74 3398.15 123.67 o 21 1 -8 378.96 370.38 46.75 o 23 1 -8 112.41 101.07 42.80 o -8 2 -8 697.66 665.68 78.89 o -6 2 -8 388.00 324.37 59.19 o -4 2 -8 1211.18 1203.43 63.87 o -2 2 -8 4617.57 4785.61 126.77 o 0 2 -8 5115.71 5368.12 138.81 o 2 2 -8 4501.60 4714.63 134.95 o 4 2 -8 1360.19 1418.42 70.24 o 6 2 -8 340.18 373.77 44.64 o 8 2 -8 2366.18 2304.58 91.63 o 10 2 -8 3661.45 3562.42 118.96 o 12 2 -8 4028.87 4049.08 144.53 o 14 2 -8 1774.58 1866.78 130.01 o 16 2 -8 217.38 183.96 37.42 o 18 2 -8 42.16 24.13 30.60 o 20 2 -8 746.45 742.01 60.34 o -9 3 -8 649.40 699.68 98.92 o -7 3 -8 1165.14 1050.57 111.46 o -5 3 -8 669.79 766.98 99.40 o -3 3 -8 346.62 371.97 76.41 o -1 3 -8 480.03 530.75 79.36 o 1 3 -8 1096.45 1269.43 73.86 o 3 3 -8 1055.47 1019.19 69.99 o 5 3 -8 1089.30 978.97 71.05 o 7 3 -8 610.76 507.65 56.67 o 9 3 -8 562.65 584.75 60.80 o 11 3 -8 609.25 595.60 64.39 o 13 3 -8 699.65 590.88 67.14 o 15 3 -8 231.82 248.25 55.83 o 17 3 -8 188.59 180.12 52.13 o 0 4 -8 664.94 727.92 109.70 o 2 4 -8 779.92 735.36 111.84 o 4 4 -8 359.48 232.77 53.43 o 6 4 -8 56.19 -30.93 38.08 o -5 1 -7 1738.90 1789.77 63.61 o -3 1 -7 895.57 964.94 60.31 o -1 1 -7 3183.17 3376.31 90.19 o 1 1 -7 1402.64 1416.81 56.52 o 3 1 -7 3893.87 4094.53 77.04 o 5 1 -7 1635.98 1638.64 45.84 o 7 1 -7 1036.92 977.55 34.95 o 9 1 -7 1588.34 1572.15 54.15 o 11 1 -7 3395.22 3430.68 72.85 o 13 1 -7 1641.31 1646.68 52.19 o 15 1 -7 1533.77 1457.26 51.31 o 17 1 -7 691.23 800.50 52.27 o 19 1 -7 777.69 862.32 56.37 o 21 1 -7 749.01 798.19 59.19 o 23 1 -7 323.81 362.30 48.91 o -8 2 -7 514.37 474.09 70.16 o -6 2 -7 1649.74 1644.47 108.74 o -4 2 -7 644.27 613.85 73.97 o -2 2 -7 339.85 306.70 36.27 o 0 2 -7 3475.69 3600.01 104.06 o 2 2 -7 1570.66 1590.57 90.86 o 4 2 -7 2205.39 2181.75 82.74 o 6 2 -7 1256.61 1212.87 77.10 o 8 2 -7 509.33 496.29 36.93 o 10 2 -7 2039.07 1933.14 92.54 o 12 2 -7 901.62 841.73 49.83 o 14 2 -7 1722.17 1712.35 88.38 o 16 2 -7 536.34 491.25 46.35 o 18 2 -7 538.14 493.89 49.24 o 20 2 -7 729.88 777.78 60.91 o 22 2 -7 422.59 531.51 80.43 o -9 3 -7 163.29 91.48 58.81 o -7 3 -7 149.03 173.18 60.57 o -5 3 -7 47.26 -7.82 46.65 o -3 3 -7 1.78 62.91 47.98 o -1 3 -7 38.70 23.18 33.00 o 1 3 -7 172.85 121.57 35.37 o 3 3 -7 197.35 273.43 75.02 o 5 3 -7 325.97 335.12 47.05 o 7 3 -7 44.52 11.19 32.49 o 9 3 -7 22.30 5.00 33.74 o 11 3 -7 125.94 117.66 41.33 o 13 3 -7 172.86 183.51 58.37 o 15 3 -7 37.73 67.01 33.28 o 17 3 -7 21.67 10.71 31.29 o -4 4 -7 33.41 -26.52 59.24 o -2 4 -7 107.09 81.22 64.20 o 0 4 -7 173.29 203.47 72.54 o 2 4 -7 21.10 -46.36 46.36 o 4 4 -7 26.62 0.71 35.39 o 6 4 -7 64.67 55.30 43.53 o 8 4 -7 159.12 142.89 51.06 o 10 4 -7 56.60 15.07 58.00 o -2 0 -6 21103.34 22229.90 429.66 o 0 0 -6 35738.24 36708.77 647.27 o 2 0 -6 32077.66 34817.21 880.99 o 4 0 -6 313.22 426.69 28.59 o 6 0 -6 4429.28 4270.65 99.81 o 8 0 -6 15912.04 16141.95 552.83 o 10 0 -6 19813.26 20296.39 352.64 o 12 0 -6 13125.21 13123.74 377.77 o 14 0 -6 1238.08 1247.26 61.35 o 16 0 -6 1284.36 1293.51 73.07 o 18 0 -6 1274.42 1389.48 83.39 o 20 0 -6 4512.10 4269.16 203.75 o 22 0 -6 3817.09 3785.68 202.04 o 24 0 -6 1119.28 1156.74 129.44 o -5 1 -6 1648.17 1694.20 59.78 o -3 1 -6 5018.82 5404.45 122.79 o -1 1 -6 5514.01 5517.10 120.58 o 1 1 -6 7080.93 7477.71 153.62 o 3 1 -6 4403.96 4483.00 71.83 o 5 1 -6 7337.37 7601.32 86.07 o 7 1 -6 6395.72 6237.47 82.87 o 9 1 -6 5074.21 4920.20 66.88 o 11 1 -6 2791.84 2744.84 54.08 o 13 1 -6 317.64 381.82 28.16 o 15 1 -6 1450.16 1400.71 49.64 o 17 1 -6 596.81 679.50 63.42 o 19 1 -6 2834.17 2814.46 111.27 o 21 1 -6 2472.90 2395.15 88.86 o 23 1 -6 622.01 562.91 55.25 o -8 2 -6 1196.57 1112.72 92.38 o -6 2 -6 206.96 186.34 49.79 o -4 2 -6 753.14 722.19 47.27 o -2 2 -6 2120.56 2052.83 74.23 o 0 2 -6 4788.58 5080.48 127.40 o 2 2 -6 4374.07 4429.33 120.74 o 4 2 -6 2828.57 2911.69 63.48 o 6 2 -6 1282.52 1317.43 48.69 o 8 2 -6 656.47 600.97 37.70 o 10 2 -6 1807.39 1740.72 80.00 o 12 2 -6 2137.92 2030.21 71.02 o 14 2 -6 785.88 840.15 56.90 o 16 2 -6 1091.23 1105.19 61.71 o 18 2 -6 79.25 95.39 34.98 o 20 2 -6 56.41 107.00 46.47 o 22 2 -6 395.19 411.01 53.29 o -9 3 -6 1575.66 1585.04 130.30 o -7 3 -6 1696.83 1948.33 133.97 o -5 3 -6 2535.92 2736.01 160.83 o -3 3 -6 2521.72 2483.18 146.23 o -1 3 -6 545.63 482.55 57.14 o 1 3 -6 1926.02 1958.47 83.65 o 3 3 -6 2006.58 2166.91 89.48 o 5 3 -6 3931.35 4013.54 128.32 o 7 3 -6 3153.93 3142.60 90.41 o 9 3 -6 301.39 298.81 37.70 o 11 3 -6 324.55 289.77 38.91 o 13 3 -6 966.46 922.63 59.38 o 15 3 -6 609.30 665.52 55.49 o 17 3 -6 1760.15 1613.18 97.25 o 19 3 -6 565.69 638.27 73.84 o -6 4 -6 25.92 -14.79 55.37 o -4 4 -6 161.10 200.13 79.84 o -2 4 -6 179.77 254.02 77.93 o 0 4 -6 326.12 294.28 76.41 o 2 4 -6 640.61 512.58 94.10 o 4 4 -6 89.23 78.22 43.31 o 6 4 -6 163.85 128.66 47.73 o 8 4 -6 84.85 136.31 48.82 o 10 4 -6 184.32 82.28 75.62 o -5 1 -5 3937.77 4126.09 80.55 o -3 1 -5 4729.46 4778.19 88.99 o -1 1 -5 1730.75 1812.05 49.65 o 1 1 -5 2809.92 2894.22 70.41 o 3 1 -5 7335.79 7757.30 108.57 o 5 1 -5 1028.95 936.85 27.85 o 7 1 -5 3901.17 3834.55 61.91 o 9 1 -5 3095.69 3064.61 55.84 o 11 1 -5 2588.83 2568.46 46.05 o 13 1 -5 1872.26 1891.66 47.46 o 15 1 -5 1036.35 1067.78 65.35 o 17 1 -5 1441.81 1450.75 75.47 o 19 1 -5 1438.11 1458.05 66.40 o 21 1 -5 648.65 677.24 53.83 o 23 1 -5 580.17 582.75 54.65 o 25 1 -5 547.86 553.59 75.70 o -8 2 -5 859.38 675.12 76.36 o -6 2 -5 1706.38 1765.23 108.89 o -4 2 -5 2705.63 2695.56 82.19 o -2 2 -5 2173.10 2219.59 50.20 o 0 2 -5 862.02 873.11 31.79 o 2 2 -5 2404.85 2482.38 55.50 o 4 2 -5 2855.87 2938.24 70.26 o 6 2 -5 1442.07 1392.52 44.55 o 8 2 -5 2267.46 2200.99 60.44 o 10 2 -5 826.62 795.82 39.21 o 12 2 -5 1653.49 1635.38 55.75 o 14 2 -5 1839.61 1848.19 61.36 o 16 2 -5 162.25 170.09 34.99 o 18 2 -5 1997.75 2059.42 82.25 o 20 2 -5 539.54 478.48 49.85 o 22 2 -5 386.41 389.28 49.20 o -9 3 -5 87.52 62.77 53.80 o -7 3 -5 201.19 170.56 57.76 o -5 3 -5 304.29 358.76 70.83 o -3 3 -5 580.48 558.89 77.07 o -1 3 -5 284.78 316.93 46.91 o 1 3 -5 18.04 64.34 30.82 o 3 3 -5 400.41 442.95 40.34 o 5 3 -5 488.76 552.35 40.65 o 7 3 -5 64.38 52.06 21.52 o 9 3 -5 24.59 34.85 22.83 o 11 3 -5 38.20 65.61 27.82 o 13 3 -5 66.90 72.52 29.77 o 15 3 -5 158.48 125.54 34.42 o 17 3 -5 26.31 5.80 28.08 o 19 3 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