#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:24:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181039 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/19/2211909.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_2211909_Fobs loop_ _publ_author_name 'Gong, Yun' 'Huang, Xiao-Hong' 'Xia, Zhi-Ning' 'Gao, Mai-Xia' 'Zheng, Huai-Li' _publ_section_title ; catena-Poly[copper(II)-\m-aqua-di-\m-benzotriazole] ; _journal_coeditor_code NG2175 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m216 _journal_page_last m218 _journal_volume 63 _journal_year 2007 _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 125.609 _cell_angle_gamma 90.000 _cell_length_a 26.4999 _cell_length_b 6.8842 _cell_length_c 17.1239 _exptl_crystal_F_000 1288.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file ng2175Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 061117f in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 491.97 _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 80487.98 90192.37 2640.95 o 4 0 0 4855.26 4828.04 123.73 o 6 0 0 6053.03 5878.52 237.29 o 8 0 0 31774.11 34119.69 996.38 o 10 0 0 431.54 266.61 68.92 o 12 0 0 25808.56 27379.48 572.37 o 14 0 0 9083.90 8801.63 251.57 o 16 0 0 5389.74 5551.58 202.34 o 18 0 0 2053.22 2401.34 319.03 o 20 0 0 332.31 419.41 229.32 o 22 0 0 3420.52 3464.03 403.73 o 24 0 0 1245.94 1029.23 315.47 o 1 1 0 166.54 198.02 41.73 o 3 1 0 17314.18 19905.94 964.16 o 5 1 0 3040.13 3059.30 88.27 o 7 1 0 15578.97 16010.38 259.93 o 9 1 0 5373.34 5175.71 109.85 o 11 1 0 5190.49 5220.01 119.75 o 13 1 0 1238.46 1320.74 80.83 o 15 1 0 26.33 36.04 61.28 o 17 1 0 101.76 19.84 88.50 o 19 1 0 754.64 587.04 169.45 o 21 1 0 341.64 428.66 172.18 o 23 1 0 477.39 647.64 198.13 o 25 1 0 782.99 855.08 221.42 o 0 2 0 19654.01 23142.77 770.03 o 2 2 0 15992.51 17216.14 2390.95 o 4 2 0 9940.28 10312.01 864.13 o 6 2 0 20304.08 21727.48 673.74 o 8 2 0 38292.91 41544.14 1100.55 o 10 2 0 15945.93 16309.71 285.30 o 12 2 0 5444.33 5148.02 125.91 o 14 2 0 8121.65 7417.33 164.90 o 16 2 0 13463.78 13091.77 311.82 o 18 2 0 3199.38 3140.99 188.42 o 20 2 0 3192.56 3741.46 293.22 o 22 2 0 742.81 663.52 206.81 o 24 2 0 121.29 -51.41 187.37 o 1 3 0 82.22 -7.89 73.01 o 3 3 0 2418.09 3103.10 528.04 o 5 3 0 1465.18 1441.78 102.71 o 7 3 0 4105.50 4441.67 219.18 o 9 3 0 53.73 28.47 47.14 o 11 3 0 173.47 213.13 59.02 o 13 3 0 5309.78 5549.31 157.05 o 15 3 0 663.62 747.95 95.25 o 17 3 0 519.58 655.04 121.49 o 19 3 0 2908.69 3025.59 231.19 o 21 3 0 757.66 623.99 198.13 o 23 3 0 974.60 738.82 224.24 o 2 4 0 8359.49 8824.37 493.69 o 4 4 0 11906.34 13765.72 7206.64 o 6 4 0 14366.35 14578.07 1527.27 o 8 4 0 3984.29 3469.44 213.84 o 10 4 0 2185.48 2247.57 135.54 o 12 4 0 2193.43 2502.65 149.16 o 14 4 0 1545.04 1736.99 164.52 o 16 4 0 2234.26 2326.56 164.59 o 18 4 0 4878.59 4557.86 198.23 o 20 4 0 1628.78 1138.90 242.40 o 22 4 0 9.21 -118.79 238.09 o 1 5 0 21.82 8.01 112.15 o 3 5 0 68.69 -73.69 112.65 o 5 5 0 5373.05 6168.06 450.08 o 7 5 0 2632.68 2367.88 639.67 o 9 5 0 1132.95 1554.26 315.47 o 11 5 0 349.90 350.27 149.11 o 13 5 0 2192.39 2502.04 250.86 o 15 5 0 1955.58 2660.01 423.25 o 17 5 0 3892.71 3593.81 293.21 o 19 5 0 2544.30 2099.82 277.06 o 0 6 0 1764.61 1491.97 319.85 o 2 6 0 2789.03 3013.38 353.88 o 4 6 0 71.61 -18.90 143.91 o 6 6 0 1113.61 682.59 387.06 o 8 6 0 3.49 -110.39 144.53 o 10 6 0 1045.87 988.91 308.33 o 12 6 0 1181.54 1941.81 264.23 o 14 6 0 1751.98 1634.35 393.36 o 16 6 0 23.76 -311.43 207.62 o 1 7 0 1253.83 1171.36 221.42 o 3 7 0 373.97 477.51 185.95 o 5 7 0 43.02 105.20 166.80 o 7 7 0 86.23 -64.97 168.25 o 9 7 0 1380.99 997.69 333.29 o 11 7 0 207.44 158.83 285.57 o 13 7 0 1462.86 1309.28 405.15 o 0 8 0 285.85 431.21 300.11 o 2 8 0 199.17 142.23 197.60 o 4 8 0 923.48 1137.19 252.64 o -25 1 1 3759.25 3780.14 274.13 o -23 1 1 5531.09 5797.18 315.44 o -21 1 1 1761.88 2347.64 302.42 o -19 1 1 2770.89 3077.38 210.24 o -17 1 1 8762.25 8982.88 212.96 o -15 1 1 8259.47 7950.37 183.03 o -13 1 1 6592.19 5854.44 134.28 o -11 1 1 107.81 40.58 39.63 o -9 1 1 254.34 190.86 36.41 o -7 1 1 1905.68 1932.68 73.99 o -5 1 1 1595.80 1468.24 101.48 o -3 1 1 985.11 955.51 67.26 o -1 1 1 15.75 34.83 24.71 o 1 1 1 1473.68 1396.31 145.25 o 3 1 1 10738.53 10835.26 635.92 o 5 1 1 2563.86 2518.61 67.55 o 7 1 1 6885.74 6889.89 137.49 o 9 1 1 2165.47 1942.61 74.95 o 11 1 1 5980.54 5472.87 126.67 o 13 1 1 10485.21 10036.76 194.57 o 15 1 1 4450.45 4086.95 142.21 o 17 1 1 4297.22 4486.30 216.29 o 19 1 1 2903.09 3286.63 244.67 o 21 1 1 3475.76 3702.62 255.89 o 23 1 1 4181.89 4034.45 280.88 o -24 2 1 86.26 -116.96 198.44 o -22 2 1 365.66 179.45 176.06 o -20 2 1 9.07 12.71 129.87 o -18 2 1 8704.22 8643.76 295.46 o -16 2 1 3433.64 3376.60 130.91 o -14 2 1 3959.79 3675.60 112.05 o -12 2 1 567.94 502.74 58.08 o -10 2 1 5470.92 5316.42 127.80 o -8 2 1 5535.66 5305.57 139.24 o -6 2 1 13547.63 14553.97 723.50 o -4 2 1 99.65 247.34 129.06 o -2 2 1 1631.87 1627.17 215.06 o 0 2 1 9625.88 10572.57 609.36 o 2 2 1 2068.04 2066.44 113.88 o 4 2 1 8699.87 10297.85 540.85 o 6 2 1 22.55 6.01 33.15 o 8 2 1 7174.22 6660.17 145.46 o 10 2 1 5805.42 5556.29 136.98 o 12 2 1 3554.52 3198.07 110.84 o 14 2 1 94.66 2.39 70.01 o 16 2 1 8963.66 9082.66 371.31 o 18 2 1 461.54 286.79 154.86 o 20 2 1 2.91 -7.45 150.03 o 22 2 1 37.83 -95.19 172.22 o -23 3 1 1053.25 1144.80 233.21 o -21 3 1 1009.16 928.13 176.58 o -19 3 1 4561.01 4111.47 216.30 o -17 3 1 713.07 759.35 115.19 o -15 3 1 6638.26 6548.94 161.51 o -13 3 1 5668.75 5887.14 145.20 o -11 3 1 2680.11 2628.51 100.57 o -9 3 1 613.77 829.87 97.24 o -7 3 1 1670.26 1834.87 302.70 o -5 3 1 1532.37 1534.50 205.88 o -3 3 1 2533.82 2659.39 326.89 o -1 3 1 134.70 204.09 120.42 o 1 3 1 8.98 -53.60 113.98 o 3 3 1 4084.67 5205.83 223.23 o 5 3 1 2472.80 2419.72 178.64 o 7 3 1 10774.78 11377.16 442.00 o 9 3 1 13461.67 14377.38 283.22 o 11 3 1 1348.26 1462.14 93.00 o 13 3 1 4294.07 4045.40 157.40 o 15 3 1 803.90 793.41 104.03 o 17 3 1 3341.52 3295.58 180.59 o 19 3 1 2564.76 2456.01 253.02 o 21 3 1 2652.55 3067.95 388.02 o -22 4 1 532.02 435.83 201.49 o -20 4 1 618.07 675.34 163.44 o -18 4 1 3065.28 2904.59 179.36 o -16 4 1 2578.62 2795.16 169.21 o -14 4 1 1296.88 1626.02 132.35 o -12 4 1 8535.12 9360.11 295.40 o -10 4 1 13145.39 15012.37 1641.23 o -8 4 1 12011.84 12199.77 1658.92 o -6 4 1 11694.89 11825.77 1831.44 o -4 4 1 5552.41 5767.08 390.01 o -2 4 1 5378.27 5116.78 358.20 o 0 4 1 11979.72 13112.31 638.50 o 2 4 1 14721.47 15169.33 709.54 o 4 4 1 22434.88 28389.43 1168.12 o 6 4 1 26399.08 29089.78 4290.92 o 8 4 1 20597.71 24247.37 718.57 o 10 4 1 8676.69 8745.19 312.31 o 12 4 1 2115.95 2438.29 258.70 o 14 4 1 1068.12 1267.23 126.91 o 16 4 1 2839.56 3242.96 233.55 o 18 4 1 322.08 345.75 152.96 o 20 4 1 509.25 722.54 289.96 o -21 5 1 196.10 163.80 207.98 o -19 5 1 5.66 -39.86 194.29 o -17 5 1 149.89 281.34 185.07 o -15 5 1 60.30 -196.95 214.23 o -13 5 1 1120.38 1212.67 155.87 o -11 5 1 4850.47 4872.70 324.32 o -9 5 1 1.97 87.22 127.75 o -7 5 1 228.78 409.27 234.25 o -5 5 1 581.83 442.06 200.92 o -3 5 1 288.73 333.99 177.97 o -1 5 1 5377.47 5831.81 424.57 o 1 5 1 224.89 171.81 131.73 o 3 5 1 327.61 536.21 175.01 o 5 5 1 143.77 -37.09 118.09 o 7 5 1 717.11 814.92 332.78 o 9 5 1 1101.22 1359.56 189.68 o 11 5 1 1032.00 1229.67 160.88 o 13 5 1 615.81 451.80 138.28 o 15 5 1 800.70 588.40 203.42 o 17 5 1 44.02 43.81 149.05 o 19 5 1 256.57 47.85 196.90 o -18 6 1 1656.62 1656.37 257.73 o -16 6 1 2461.82 2800.55 299.25 o -14 6 1 5103.55 5324.13 508.22 o -12 6 1 6948.12 7412.43 568.84 o -10 6 1 5071.86 5292.83 2911.78 o -8 6 1 7384.81 7526.52 567.19 o -6 6 1 6096.01 7074.25 545.52 o -4 6 1 12203.62 13909.34 789.08 o -2 6 1 15555.89 15760.91 585.84 o 0 6 1 19274.73 20239.17 698.72 o 2 6 1 3885.47 3996.77 279.75 o 4 6 1 8225.29 8346.40 460.36 o 6 6 1 2247.84 2734.01 308.64 o 8 6 1 2139.70 2743.40 280.65 o 10 6 1 2853.87 3788.61 333.57 o 12 6 1 6315.88 6659.83 384.66 o 14 6 1 1999.67 1930.07 378.55 o 16 6 1 2526.14 1575.65 401.59 o -13 7 1 44.15 22.76 303.67 o -11 7 1 5.24 -153.62 224.93 o -9 7 1 230.97 132.84 159.18 o -7 7 1 614.97 348.66 169.59 o -5 7 1 149.44 76.61 166.64 o -3 7 1 346.71 308.04 172.99 o -1 7 1 412.06 605.57 191.60 o 1 7 1 1.83 -208.47 139.20 o 3 7 1 1.95 -44.06 147.99 o 5 7 1 67.81 28.23 169.91 o 7 7 1 6.92 -28.52 227.12 o 9 7 1 160.10 0.00 238.65 o 11 7 1 181.02 266.47 313.27 o -6 8 1 3594.40 3033.93 537.93 o -4 8 1 4685.32 3882.30 320.20 o -2 8 1 4043.72 3742.65 334.57 o 0 8 1 4368.48 4065.42 344.89 o 2 8 1 8771.87 8409.43 478.05 o 4 8 1 4898.53 4221.44 335.80 o -26 0 2 2879.33 2975.28 425.12 o -24 0 2 4025.28 3428.38 361.21 o -22 0 2 104.33 168.43 218.63 o -20 0 2 342.56 416.67 211.76 o -18 0 2 7666.01 8006.23 331.19 o -16 0 2 2911.84 2734.71 137.77 o -14 0 2 19506.65 21218.36 707.62 o -12 0 2 6728.09 5739.73 172.49 o -10 0 2 779.69 686.04 65.01 o -8 0 2 20234.19 21724.74 430.76 o -6 0 2 242034.66 263445.00 9847.95 o -4 0 2 80330.29 87118.07 1918.39 o -2 0 2 150468.80 170042.23 3865.27 o 0 0 2 50975.42 57529.73 1333.22 o 2 0 2 18732.53 19761.16 709.26 o 4 0 2 9554.43 9052.40 481.76 o 6 0 2 25847.89 27799.64 553.74 o 8 0 2 20937.70 20778.80 443.43 o 10 0 2 21564.03 21698.30 470.98 o 12 0 2 14469.54 14136.91 347.20 o 14 0 2 12960.34 12343.30 406.30 o 16 0 2 10297.84 9622.24 358.73 o 18 0 2 268.56 350.30 219.44 o 20 0 2 653.36 796.34 268.02 o 22 0 2 982.45 1009.20 303.12 o -27 1 2 26.17 12.75 190.27 o -25 1 2 8.93 -101.57 197.89 o -23 1 2 258.63 363.63 173.25 o -21 1 2 1.67 -17.67 138.15 o -19 1 2 84.22 -136.90 110.85 o -17 1 2 808.59 903.33 110.50 o -15 1 2 1.68 -38.98 51.15 o -13 1 2 4339.72 4409.26 126.15 o -11 1 2 5066.78 4987.81 109.40 o -9 1 2 22002.98 23240.35 426.11 o -7 1 2 29667.10 32267.62 581.67 o -5 1 2 2207.49 2352.85 113.67 o -3 1 2 51311.42 58428.71 935.56 o -1 1 2 615.26 618.71 48.77 o 1 1 2 16235.52 17890.28 460.78 o 3 1 2 68.61 44.02 32.56 o 5 1 2 585.30 595.75 49.08 o 7 1 2 371.98 474.80 48.45 o 9 1 2 4177.34 4282.59 111.84 o 11 1 2 2235.82 2269.63 86.29 o 13 1 2 525.19 614.25 96.88 o 15 1 2 54.99 26.79 85.41 o 17 1 2 204.60 284.31 115.74 o 19 1 2 971.91 934.89 263.89 o 21 1 2 2728.39 3322.19 310.34 o 23 1 2 596.86 699.87 215.70 o -26 2 2 148.34 -76.91 183.71 o -24 2 2 1360.61 1715.12 243.81 o -22 2 2 4552.61 4161.65 270.04 o -20 2 2 3169.52 3455.35 212.15 o -18 2 2 4930.44 4737.75 218.10 o -16 2 2 8898.23 8389.94 202.79 o -14 2 2 10668.51 9900.77 189.32 o -12 2 2 22115.68 21720.92 330.87 o -10 2 2 38441.31 41065.64 620.85 o -8 2 2 43190.13 45546.26 1294.31 o -6 2 2 34876.60 35601.58 4196.61 o -4 2 2 32443.63 35000.98 4026.15 o -2 2 2 16503.21 17763.33 387.63 o 0 2 2 5877.30 5881.90 165.88 o 2 2 2 20072.87 23377.09 1031.99 o 4 2 2 15994.32 16504.94 505.93 o 6 2 2 17776.29 17994.94 645.95 o 8 2 2 15661.08 16123.72 510.62 o 10 2 2 10380.60 10440.29 211.02 o 12 2 2 2974.74 3025.02 134.62 o 14 2 2 5917.84 5635.95 192.35 o 16 2 2 1282.68 1277.18 141.07 o 18 2 2 467.02 462.30 173.37 o 20 2 2 1810.96 2280.73 253.95 o 22 2 2 1873.41 1867.68 265.82 o -25 3 2 556.66 189.07 195.45 o -23 3 2 2386.33 2271.74 351.12 o -21 3 2 2366.16 2532.18 220.09 o -19 3 2 3946.10 3956.52 208.61 o -17 3 2 16.20 -107.32 81.99 o -15 3 2 12127.69 12256.71 233.51 o -13 3 2 1034.73 1176.45 80.55 o -11 3 2 300.34 288.80 103.78 o -9 3 2 623.13 723.06 143.06 o -7 3 2 3914.15 5175.85 433.90 o -5 3 2 9343.21 12036.54 1547.02 o -3 3 2 2360.87 2846.22 569.07 o -1 3 2 3271.15 3636.50 177.95 o 1 3 2 56.64 -50.79 54.96 o 3 3 2 14.92 -9.05 89.55 o 5 3 2 15528.62 18142.00 454.95 o 7 3 2 467.08 376.45 63.99 o 9 3 2 150.53 122.73 54.85 o 11 3 2 1894.21 2075.76 124.91 o 13 3 2 3403.37 3158.45 202.44 o 15 3 2 466.91 415.42 101.58 o 17 3 2 2270.54 2464.09 196.17 o 19 3 2 584.46 745.50 198.13 o 21 3 2 1450.96 1208.08 314.64 o -24 4 2 697.98 692.90 228.90 o -22 4 2 2989.42 2563.24 240.04 o -20 4 2 2958.61 2938.75 260.59 o -18 4 2 3069.34 3096.24 285.76 o -16 4 2 182.21 21.32 147.57 o -14 4 2 1732.09 2170.78 145.62 o -12 4 2 2892.00 2669.08 202.70 o -10 4 2 4479.37 4899.17 419.50 o -8 4 2 3048.06 2925.91 248.69 o -6 4 2 15257.29 16030.64 1852.42 o -4 4 2 8275.85 7333.30 899.88 o -2 4 2 1753.14 1915.80 271.58 o 0 4 2 3791.44 3455.53 292.65 o 2 4 2 8549.22 8410.49 475.58 o 4 4 2 17160.44 20263.60 613.33 o 6 4 2 5763.68 5788.32 245.37 o 8 4 2 8777.87 8523.65 241.20 o 10 4 2 4776.60 4911.31 214.26 o 12 4 2 5244.99 4970.53 225.22 o 14 4 2 627.89 783.57 147.47 o 16 4 2 1787.65 1867.11 252.19 o 18 4 2 9.03 169.54 171.97 o 20 4 2 77.43 387.32 286.12 o -21 5 2 682.87 418.05 226.64 o -19 5 2 1431.22 1210.90 460.43 o -17 5 2 1972.92 2358.80 268.33 o -15 5 2 3140.53 2956.24 256.88 o -13 5 2 2733.15 3163.43 285.37 o -11 5 2 532.98 830.00 172.68 o -9 5 2 41.29 -112.75 119.75 o -7 5 2 531.07 820.77 168.55 o -5 5 2 2442.46 3041.93 333.24 o -3 5 2 2743.66 2472.11 299.56 o -1 5 2 218.32 227.10 134.30 o 1 5 2 1284.07 1977.34 230.96 o 3 5 2 4417.27 4674.01 267.82 o 5 5 2 1386.93 1616.02 275.82 o 7 5 2 190.66 169.77 106.13 o 9 5 2 124.11 -6.03 103.01 o 11 5 2 3027.35 3220.38 215.20 o 13 5 2 4418.03 4621.65 238.28 o 15 5 2 6786.53 6332.77 362.65 o 17 5 2 2814.54 2849.42 253.20 o -18 6 2 52.69 111.98 190.06 o -16 6 2 736.06 159.38 310.53 o -14 6 2 605.80 275.97 310.53 o -12 6 2 527.43 911.26 321.23 o -10 6 2 533.94 909.89 311.90 o -8 6 2 649.21 559.51 221.28 o -6 6 2 3603.31 4240.49 507.95 o -4 6 2 7496.88 7815.05 574.87 o -2 6 2 1450.85 1268.18 427.88 o 0 6 2 426.95 439.33 174.76 o 2 6 2 2399.47 2676.08 272.72 o 4 6 2 128.45 -89.59 138.51 o 6 6 2 12.74 -84.45 156.49 o 8 6 2 1058.03 1315.11 279.25 o 10 6 2 615.25 784.41 351.94 o 12 6 2 302.63 430.26 197.89 o 14 6 2 430.87 116.04 276.79 o -13 7 2 607.07 313.55 324.79 o -11 7 2 1367.64 1326.31 265.53 o -9 7 2 1369.88 1082.00 395.15 o -7 7 2 275.15 164.50 149.89 o -5 7 2 30.53 -14.06 140.16 o -3 7 2 1.97 -55.25 148.84 o -1 7 2 143.83 114.55 160.02 o 1 7 2 135.81 -106.69 171.17 o 3 7 2 7.91 -233.00 155.34 o 5 7 2 130.42 204.79 173.99 o 7 7 2 1460.01 1807.17 378.55 o 9 7 2 2576.10 4232.81 1010.55 o 11 7 2 2533.35 3985.87 968.86 o -6 8 2 144.53 212.17 196.04 o -4 8 2 4.77 24.18 194.25 o -2 8 2 1299.99 1594.37 276.41 o 0 8 2 986.07 1181.63 259.88 o 2 8 2 116.91 121.23 198.54 o -27 1 3 1655.05 1955.70 273.33 o -25 1 3 4509.36 4604.48 293.25 o -23 1 3 3492.78 3599.86 251.69 o -21 1 3 2700.39 2987.60 202.72 o -19 1 3 3083.30 2895.79 150.46 o -17 1 3 5698.53 5488.46 185.53 o -15 1 3 4999.93 4704.00 117.42 o -13 1 3 1749.36 1943.55 74.97 o -11 1 3 1429.68 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