#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211351.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_2211351_Fobs loop_ _publ_author_name 'Xiang, Qun' 'Cheng, Yu' 'Ling, Yun' 'Zhang, Lei' 'Shi, Li-Yi' _publ_section_title ; Triaquabis[bis(3,5-dimethyl-1,2,4-triazol-1-yl)methane-\kN^4^]copper(II) bis(perchlorate) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3462 _journal_page_last m3464 _journal_volume 62 _journal_year 2006 _space_group_IT_number 92 _symmetry_space_group_name_Hall 'P 4abw 2nw' _symmetry_space_group_name_H-M 'P 41 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.2157 _cell_length_b 9.2157 _cell_length_c 37.4576 _exptl_crystal_F_000 1508.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file cv2135Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 51028B in P4(1)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.62 _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' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -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 1 0 22986.69 23062.94 718.30 o 0 2 0 8836.12 9022.55 220.72 o 1 2 0 1372.09 1466.91 28.33 o 2 2 0 4964.36 4924.55 133.73 o 1 3 0 15286.60 14634.50 267.27 o 2 3 0 2025.22 2028.46 37.43 o 3 3 0 369.52 272.78 13.06 o 0 4 0 690.74 639.56 18.92 o 1 4 0 5.36 1.14 2.10 o 2 4 0 54.98 43.37 2.17 o 3 4 0 620.30 655.13 12.62 o 4 4 0 13684.38 13672.40 334.92 o 1 5 0 727.69 591.46 11.15 o 2 5 0 236.75 230.72 5.35 o 3 5 0 2536.64 2550.10 47.82 o 4 5 0 213.06 229.61 7.76 o 5 5 0 93.91 77.93 10.59 o 0 6 0 3543.34 3624.83 91.59 o 1 6 0 355.03 395.20 8.71 o 2 6 0 19.22 11.16 3.46 o 3 6 0 85.57 88.75 4.52 o 4 6 0 2966.94 2931.23 58.64 o 5 6 0 216.19 198.98 8.30 o 6 6 0 1411.92 1383.31 48.98 o 1 7 0 425.82 434.09 16.58 o 2 7 0 0.29 -6.40 4.27 o 3 7 0 4461.47 4294.62 85.19 o 4 7 0 559.16 569.68 15.17 o 5 7 0 34.16 33.27 9.14 o 6 7 0 215.24 221.46 11.04 o 7 7 0 933.00 851.27 34.23 o 0 8 0 336.38 345.67 16.50 o 1 8 0 1570.73 1473.43 35.90 o 2 8 0 23.78 27.76 6.43 o 3 8 0 1.52 -0.09 6.23 o 4 8 0 419.73 406.85 13.00 o 5 8 0 31.01 37.01 8.22 o 6 8 0 167.96 147.72 10.78 o 7 8 0 333.36 370.15 15.26 o 1 9 0 125.87 119.47 9.60 o 2 9 0 1.40 -10.71 7.14 o 3 9 0 756.15 739.16 24.48 o 4 9 0 121.48 178.91 16.62 o 5 9 0 203.24 218.42 12.01 o 6 9 0 37.46 29.84 10.26 o 0 10 0 712.02 733.72 36.33 o 1 10 0 10.36 10.77 10.69 o 2 10 0 414.32 419.82 22.86 o 3 10 0 127.11 132.93 11.89 o 4 10 0 214.51 215.18 16.32 o 0 1 1 5239.96 5472.71 114.88 o 1 1 1 14747.88 15315.08 315.53 o -1 2 1 3324.95 3440.24 65.74 o 0 2 1 16238.19 17340.96 316.22 o 1 2 1 3183.58 3292.41 58.47 o 2 2 1 5747.33 6370.25 115.72 o -2 3 1 766.10 771.48 15.16 o -1 3 1 3027.72 3038.23 49.54 o 0 3 1 819.16 700.56 14.31 o 1 3 1 2832.75 2859.49 58.08 o 2 3 1 814.42 811.76 15.16 o 3 3 1 1784.88 1982.06 36.69 o -3 4 1 999.71 987.68 19.86 o -2 4 1 1465.74 1390.09 23.72 o -1 4 1 727.66 811.63 14.81 o 0 4 1 2.05 32.57 3.51 o 1 4 1 807.29 887.55 16.58 o 2 4 1 1457.78 1370.74 23.78 o 3 4 1 1086.03 1087.66 19.06 o 4 4 1 11114.46 11018.16 191.13 o -4 5 1 579.24 549.31 11.95 o -3 5 1 34.44 42.21 3.76 o -2 5 1 236.03 281.32 6.25 o -1 5 1 78.70 63.88 4.20 o 0 5 1 1158.02 1098.57 21.40 o 1 5 1 49.06 40.84 3.00 o 2 5 1 239.62 283.48 7.06 o 3 5 1 56.38 73.56 3.75 o 4 5 1 557.57 528.67 12.83 o 5 5 1 599.23 560.85 13.56 o -5 6 1 298.07 301.27 9.49 o -4 6 1 1534.81 1517.18 30.90 o -3 6 1 566.14 606.26 12.30 o -2 6 1 55.58 51.89 3.86 o -1 6 1 1059.09 1023.92 20.20 o 0 6 1 261.18 254.09 6.39 o 1 6 1 1038.09 987.84 18.11 o 2 6 1 83.23 77.31 4.04 o 3 6 1 557.11 573.02 13.85 o 4 6 1 1447.48 1435.37 33.12 o 5 6 1 333.52 345.39 10.72 o 6 6 1 373.36 321.65 16.13 o -6 7 1 96.99 105.32 8.89 o -5 7 1 448.22 462.83 13.40 o -4 7 1 240.44 251.21 8.47 o -3 7 1 1518.98 1499.73 31.23 o -2 7 1 484.27 479.82 11.74 o -1 7 1 904.26 859.75 19.54 o 0 7 1 325.96 368.67 9.87 o 1 7 1 984.67 922.57 19.56 o 2 7 1 572.89 566.92 12.89 o 3 7 1 1589.73 1491.89 31.21 o 4 7 1 216.28 215.73 8.92 o 5 7 1 431.43 439.54 18.23 o 6 7 1 100.54 120.78 9.30 o 7 7 1 46.69 64.23 9.52 o -7 8 1 16.26 36.90 9.28 o -6 8 1 129.64 125.29 11.07 o -5 8 1 13.09 16.04 8.02 o -4 8 1 550.31 531.07 16.23 o -3 8 1 593.11 639.52 16.56 o -2 8 1 1076.15 1106.78 26.65 o -1 8 1 117.00 137.03 7.97 o 0 8 1 1137.95 1173.42 29.29 o 1 8 1 87.12 100.47 7.82 o 2 8 1 1139.61 1187.07 28.94 o 3 8 1 565.56 592.13 16.29 o 4 8 1 489.67 472.46 14.41 o 5 8 1 6.82 9.23 7.88 o 6 8 1 153.88 161.16 10.62 o 7 8 1 10.82 27.82 11.21 o -6 9 1 43.54 34.68 10.08 o -5 9 1 54.53 55.53 9.57 o -4 9 1 193.18 208.10 11.31 o -3 9 1 7.36 10.94 8.73 o -2 9 1 34.93 28.99 7.73 o -1 9 1 94.96 80.10 8.93 o 0 9 1 795.00 800.40 26.65 o 1 9 1 64.24 45.69 8.24 o 2 9 1 53.32 47.46 7.91 o 3 9 1 1.68 -5.06 8.95 o 4 9 1 187.50 206.73 11.21 o 5 9 1 64.48 49.53 9.48 o 6 9 1 38.48 46.54 10.39 o -4 10 1 22.99 26.90 12.74 o -3 10 1 132.50 145.66 12.28 o -2 10 1 133.61 125.19 13.35 o -1 10 1 25.13 28.48 10.64 o 0 10 1 1.57 -2.04 10.57 o 1 10 1 38.18 27.35 10.26 o 2 10 1 172.75 188.82 13.69 o 3 10 1 114.50 139.86 12.02 o 4 10 1 20.98 28.13 12.50 o 0 1 2 10496.23 10889.65 226.45 o 1 1 2 14585.78 15022.95 309.74 o -1 2 2 24314.13 25118.21 447.26 o 0 2 2 29998.47 32170.87 586.83 o 1 2 2 23592.93 24346.89 427.21 o 2 2 2 9.35 2.44 1.53 o -2 3 2 13577.99 13453.18 248.33 o -1 3 2 6120.37 6198.11 106.91 o 0 3 2 29.94 15.71 1.78 o 1 3 2 5996.63 6110.38 120.17 o 2 3 2 14073.81 13906.86 237.12 o 3 3 2 3741.91 4196.00 76.64 o -3 4 2 1688.47 1761.39 32.69 o -2 4 2 3096.86 3362.79 55.54 o -1 4 2 3217.86 2968.22 52.85 o 0 4 2 993.19 945.97 19.26 o 1 4 2 3619.80 3438.90 62.13 o 2 4 2 2984.41 3245.65 58.10 o 3 4 2 1700.09 1732.33 32.70 o 4 4 2 1822.19 1917.07 35.86 o -4 5 2 1749.89 1746.92 34.16 o -3 5 2 440.34 434.01 12.20 o -2 5 2 4519.20 4137.79 64.93 o -1 5 2 1167.22 1245.99 22.76 o 0 5 2 5635.40 5884.54 109.06 o 1 5 2 1191.53 1250.06 22.83 o 2 5 2 4318.59 3924.25 71.48 o 3 5 2 447.91 427.27 9.16 o 4 5 2 1837.78 1834.64 36.45 o 5 5 2 715.52 803.83 18.13 o -5 6 2 381.98 350.62 10.82 o -4 6 2 367.54 348.51 15.96 o -3 6 2 71.08 62.73 4.34 o -2 6 2 652.30 589.11 12.74 o -1 6 2 1677.40 1662.26 35.44 o 0 6 2 334.49 354.66 8.40 o 1 6 2 1826.51 1802.13 31.61 o 2 6 2 585.68 526.13 11.42 o 3 6 2 108.78 112.51 5.17 o 4 6 2 400.82 382.86 13.34 o 5 6 2 371.44 344.93 10.88 o 6 6 2 97.14 117.18 8.58 o -6 7 2 606.19 604.97 16.48 o -5 7 2 212.25 214.57 13.60 o -4 7 2 551.13 574.63 14.54 o -3 7 2 316.05 322.01 13.37 o -2 7 2 1871.07 1866.91 35.32 o -1 7 2 6.59 2.11 4.29 o 0 7 2 49.64 59.25 4.57 o 1 7 2 5.74 -1.17 4.25 o 2 7 2 1790.77 1804.98 37.52 o 3 7 2 310.84 302.92 10.09 o 4 7 2 583.33 620.02 17.37 o 5 7 2 185.62 206.35 10.32 o 6 7 2 565.50 568.96 22.03 o 7 7 2 6.35 12.94 8.98 o -7 8 2 286.27 304.20 12.72 o -6 8 2 281.88 287.68 15.48 o -5 8 2 684.26 638.55 19.13 o -4 8 2 62.60 58.67 7.37 o -3 8 2 317.65 299.99 10.68 o -2 8 2 234.91 271.91 9.71 o -1 8 2 1523.18 1472.01 36.38 o 0 8 2 408.96 406.70 14.00 o 1 8 2 1527.60 1507.08 36.47 o 2 8 2 223.24 279.10 9.76 o 3 8 2 320.73 324.90 10.86 o 4 8 2 73.38 58.79 7.24 o 5 8 2 660.14 654.23 19.30 o 6 8 2 293.45 328.35 15.66 o 7 8 2 284.38 288.00 25.03 o -6 9 2 90.19 79.16 10.83 o -5 9 2 175.89 181.70 11.50 o -4 9 2 314.49 285.29 12.58 o -3 9 2 405.74 424.29 20.38 o -2 9 2 107.83 100.35 8.83 o -1 9 2 82.13 55.12 8.78 o 0 9 2 61.52 58.63 12.06 o 1 9 2 83.07 59.63 10.24 o 2 9 2 122.55 122.16 10.03 o 3 9 2 408.25 401.77 15.81 o 4 9 2 330.69 296.13 14.17 o 5 9 2 156.31 166.95 12.17 o 6 9 2 87.21 88.24 11.03 o -4 10 2 69.21 50.64 12.94 o -3 10 2 75.18 87.30 11.29 o -2 10 2 114.15 126.27 14.09 o -1 10 2 80.04 95.34 11.72 o 0 10 2 83.58 73.54 11.09 o 1 10 2 78.61 82.08 15.78 o 2 10 2 109.07 96.43 12.44 o 3 10 2 75.06 80.71 12.07 o 4 10 2 62.89 38.08 13.10 o 0 1 3 350.49 269.03 6.39 o 1 1 3 12572.29 13092.35 269.59 o -1 2 3 8165.29 8298.72 144.72 o 0 2 3 7311.41 7142.72 130.62 o 1 2 3 8180.94 8421.66 162.40 o 2 2 3 17314.91 17524.55 317.34 o -2 3 3 2937.51 2700.53 53.58 o -1 3 3 10157.89 10566.81 196.62 o 0 3 3 75.74 88.57 2.68 o 1 3 3 10453.91 10962.85 209.16 o 2 3 3 2951.81 2783.76 48.07 o 3 3 3 3461.70 3951.00 72.38 o -3 4 3 1061.46 927.74 17.24 o -2 4 3 1270.93 1284.15 22.83 o -1 4 3 92.56 97.70 3.20 o 0 4 3 1132.81 1296.33 26.00 o 1 4 3 113.10 114.67 3.75 o 2 4 3 1331.66 1373.23 25.15 o 3 4 3 951.25 830.44 17.07 o 4 4 3 252.17 263.38 7.72 o -4 5 3 27.00 20.36 5.90 o -3 5 3 1472.79 1557.77 29.02 o -2 5 3 1076.86 1044.63 19.34 o -1 5 3 2636.89 2860.40 47.18 o 0 5 3 814.38 765.54 15.30 o 1 5 3 2478.52 2702.93 55.32 o 2 5 3 1200.12 1166.00 21.39 o 3 5 3 1352.53 1489.92 30.63 o 4 5 3 40.80 35.01 4.36 o 5 5 3 259.51 281.24 9.76 o -5 6 3 1377.82 1380.60 31.21 o -4 6 3 390.91 421.56 10.06 o -3 6 3 541.46 493.66 11.39 o -2 6 3 1702.52 1718.08 31.82 o -1 6 3 1910.98 1849.81 38.18 o 0 6 3 95.58 119.30 5.96 o 1 6 3 1984.25 1906.03 33.95 o 2 6 3 1625.89 1630.41 34.02 o 3 6 3 569.48 529.86 13.21 o 4 6 3 322.18 350.49 12.25 o 5 6 3 1322.10 1361.67 31.24 o 6 6 3 68.74 93.15 7.25 o -6 7 3 32.76 33.46 7.33 o -5 7 3 231.19 222.54 9.49 o -4 7 3 14.32 12.48 5.61 o -3 7 3 161.72 151.63 7.18 o -2 7 3 286.70 326.35 13.73 o -1 7 3 5.98 1.62 4.75 o 0 7 3 141.90 126.34 5.76 o 1 7 3 1.62 -0.94 4.58 o 2 7 3 234.90 241.44 8.29 o 3 7 3 119.56 109.45 6.81 o 4 7 3 5.70 -6.99 6.41 o 5 7 3 248.24 256.06 10.64 o 6 7 3 33.80 35.04 9.22 o 7 7 3 13.70 11.38 8.76 o -7 8 3 48.44 66.84 10.29 o -6 8 3 97.80 108.03 9.08 o -5 8 3 165.77 191.66 9.60 o -4 8 3 159.70 161.93 9.58 o -3 8 3 96.31 128.83 9.19 o -2 8 3 13.93 24.84 6.27 o -1 8 3 286.33 281.70 14.37 o 0 8 3 262.55 235.14 9.63 o 1 8 3 351.87 368.61 11.62 o 2 8 3 26.62 21.67 6.65 o 3 8 3 92.38 118.91 9.21 o 4 8 3 194.58 182.64 8.87 o 5 8 3 144.70 160.40 10.15 o 6 8 3 105.95 106.77 11.14 o 7 8 3 56.41 59.79 10.38 o -6 9 3 101.49 120.20 11.45 o -5 9 3 384.13 390.25 15.11 o -4 9 3 219.90 236.86 16.68 o -3 9 3 203.19 194.78 11.93 o -2 9 3 324.74 340.62 14.23 o -1 9 3 98.04 119.60 9.73 o 0 9 3 231.38 211.74 21.49 o 1 9 3 108.93 132.42 9.85 o 2 9 3 298.66 298.31 13.49 o 3 9 3 238.68 231.51 12.50 o 4 9 3 237.66 260.62 23.80 o 5 9 3 381.44 402.51 15.18 o 6 9 3 103.19 108.67 11.12 o -4 10 3 65.06 55.62 13.01 o -3 10 3 11.59 4.19 11.51 o -2 10 3 214.14 210.14 14.84 o -1 10 3 53.16 46.30 10.62 o 0 10 3 64.36 53.83 11.04 o 1 10 3 48.84 55.21 11.07 o 2 10 3 217.30 248.24 14.98 o 3 10 3 16.17 19.37 10.30 o 4 10 3 59.24 52.98 11.53 o 0 0 4 19735.20 20922.33 1120.27 o 0 1 4 7625.09 8157.85 169.68 o 1 1 4 1187.35 1044.03 22.40 o -1 2 4 162.62 170.08 3.87 o 0 2 4 298.71 283.36 5.94 o 1 2 4 152.24 160.23 6.65 o 2 2 4 18403.18 17866.04 323.56 o -2 3 4 9194.17 9510.61 168.15 o -1 3 4 8818.61 8768.74 161.83 o 0 3 4 1342.80 1372.96 25.72 o 1 3 4 8936.33 8927.27 172.15 o 2 3 4 9451.14 9933.02 187.01 o 3 3 4 10884.09 10723.86 194.69 o -3 4 4 850.24 885.02 18.79 o -2 4 4 4847.70 4644.03 77.26 o -1 4 4 310.29 363.93 7.72 o 0 4 4 4559.62 4206.17 77.49 o 1 4 4 329.86 407.83 14.12 o 2 4 4 4751.92 4582.15 85.08 o 3 4 4 842.19 874.58 17.11 o 4 4 4 3252.16 2958.17 58.23 o -4 5 4 661.41 634.39 13.33 o -3 5 4 3552.57 3530.70 66.79 o -2 5 4 115.03 147.04 4.48 o -1 5 4 3897.05 3816.44 64.22 o 0 5 4 433.42 378.54 8.97 o 1 5 4 3465.32 3422.17 71.64 o 2 5 4 98.43 121.94 4.86 o 3 5 4 3754.66 3724.45 70.95 o 4 5 4 629.72 603.35 14.01 o 5 5 4 237.20 278.82 9.83 o -5 6 4 664.76 658.24 15.75 o -4 6 4 1251.42 1211.11 23.41 o -3 6 4 299.55 275.44 7.42 o -2 6 4 2479.11 2512.30 49.83 o -1 6 4 308.14 283.78 7.97 o 0 6 4 4110.59 4050.77 75.57 o 1 6 4 335.59 313.23 7.29 o 2 6 4 2778.75 2870.24 50.50 o 3 6 4 284.14 263.97 11.29 o 4 6 4 1162.55 1144.67 29.43 o 5 6 4 663.18 627.51 18.10 o 6 6 4 812.31 824.01 20.74 o -6 7 4 419.21 416.41 13.06 o -5 7 4 101.40 110.07 8.34 o -4 7 4 298.13 310.58 10.61 o -3 7 4 1740.10 1733.23 33.36 o -2 7 4 293.16 318.84 9.74 o -1 7 4 1466.57 1462.39 32.38 o 0 7 4 478.92 495.09 12.21 o 1 7 4 1477.92 1459.21 35.24 o 2 7 4 297.40 312.17 9.06 o 3 7 4 1828.05 1755.07 42.26 o 4 7 4 326.33 340.72 11.87 o 5 7 4 133.30 123.39 10.12 o 6 7 4 371.94 332.84 14.81 o 7 7 4 496.77 485.07 16.48 o -7 8 4 135.67 145.92 11.40 o -6 8 4 126.85 140.86 9.77 o -5 8 4 232.42 226.46 10.29 o -4 8 4 264.59 267.38 11.42 o -3 8 4 227.47 218.32 10.36 o -2 8 4 129.87 138.44 7.65 o -1 8 4 358.86 371.79 12.40 o 0 8 4 31.88 31.28 7.20 o 1 8 4 363.61 388.65 18.62 o 2 8 4 144.60 143.33 10.17 o 3 8 4 193.67 180.90 10.41 o 4 8 4 279.03 282.98 10.53 o 5 8 4 210.20 223.72 11.29 o 6 8 4 127.88 141.02 11.81 o 7 8 4 130.27 148.31 11.64 o -6 9 4 94.37 102.65 12.01 o -5 9 4 177.42 173.65 11.44 o -4 9 4 118.85 144.58 10.16 o -3 9 4 77.92 75.89 9.91 o -2 9 4 251.43 225.27 10.92 o -1 9 4 22.92 17.51 8.14 o 0 9 4 1.41 0.98 8.68 o 1 9 4 49.07 56.71 8.60 o 2 9 4 273.54 265.15 12.54 o 3 9 4 81.25 83.44 9.99 o 4 9 4 117.21 133.16 11.56 o 5 9 4 158.20 150.62 13.28 o 6 9 4 91.84 98.25 11.24 o -4 10 4 228.94 219.97 16.11 o -3 10 4 39.98 26.33 11.99 o -2 10 4 130.58 144.95 13.45 o -1 10 4 43.81 30.62 10.60 o 0 10 4 88.21 84.72 11.57 o 1 10 4 49.10 40.01 11.39 o 2 10 4 142.82 159.67 13.48 o 3 10 4 45.92 43.12 10.60 o 4 10 4 206.36 217.32 13.91 o 0 1 5 96.05 111.72 2.92 o 1 1 5 24184.81 24998.52 480.16 o -1 2 5 12449.55 12739.33 220.40 o 0 2 5 5553.97 5447.96 99.78 o 1 2 5 12509.23 12727.14 247.26 o 2 2 5 1104.56 1169.10 23.18 o -2 3 5 2343.48 2564.76 44.87 o -1 3 5 5477.89 5655.32 101.91 o 0 3 5 1415.12 1313.05 24.66 o 1 3 5 5225.87 5456.61 101.82 o 2 3 5 2312.73 2544.16 49.82 o 3 3 5 200.19 220.84 5.35 o -3 4 5 2803.02 2979.16 54.72 o -2 4 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