#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/47/2014712.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_2014712_Fobs loop_ _publ_author_name 'Gao, Xiao-Li' 'Wei, Yi-Bin' 'Li, Yan-Ping' 'Yang, Pin' _publ_section_title ; Aqua(2,2'-bi-1H-imidazole)chlorocopper(II) chloro(iminodiacetato)copper(II) monohydrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m10 _journal_page_last m12 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.272 _cell_angle_beta 101.316 _cell_angle_gamma 103.116 _cell_length_a 6.7053 _cell_length_b 8.8228 _cell_length_c 14.5471 _exptl_crystal_F_000 500.00 _reflns_d_resolution_high 0.8405 _[local]_cod_data_source_file ob1205Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p015p in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 290.45 _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 40.41 130.15 6.16 o 2 0 0 84360.42 78805.61 236.32 o 3 0 0 16.16 11.64 4.79 o 4 0 0 5431.85 5921.07 76.03 o 5 0 0 0.59 8.22 8.90 o 6 0 0 5.03 8.90 10.27 o 7 0 0 3.92 15.07 15.75 o -7 1 0 170.64 210.98 39.04 o -6 1 0 487.49 470.59 45.89 o -5 1 0 265.81 260.98 31.51 o -4 1 0 749.48 806.92 28.77 o -3 1 0 6.91 7.53 4.11 o -2 1 0 32.51 41.10 6.16 o -1 1 0 1699.47 1813.86 17.81 o 0 1 0 17044.18 15715.77 104.12 o 1 1 0 4429.83 4644.25 43.15 o 2 1 0 38808.06 38279.42 443.87 o 3 1 0 1258.57 1401.49 34.25 o 4 1 0 14104.88 15010.23 127.41 o 5 1 0 339.00 369.90 38.36 o 6 1 0 1756.61 1666.59 87.68 o 7 1 0 126.74 169.88 41.10 o -7 2 0 341.35 344.55 48.63 o -6 2 0 497.84 515.80 47.95 o -5 2 0 1023.56 973.37 56.85 o -4 2 0 725.30 706.23 27.40 o -3 2 0 1417.61 1478.21 34.93 o -2 2 0 811.79 872.68 16.44 o -1 2 0 3137.16 3330.92 29.24 o 0 2 0 399.67 434.29 19.86 o 1 2 0 2423.59 2539.27 38.36 o 2 2 0 1131.03 1073.38 28.08 o 3 2 0 287.86 303.45 17.12 o 4 2 0 3151.84 3380.44 64.39 o 5 2 0 1.20 7.53 11.64 o 6 2 0 1492.91 1687.82 93.16 o 7 2 0 24.54 23.29 20.55 o -7 3 0 98.35 102.06 29.45 o -6 3 0 1553.27 1291.90 73.98 o -5 3 0 1527.12 1393.27 43.15 o -4 3 0 3854.48 3611.96 63.70 o -3 3 0 3692.86 3615.87 38.68 o -2 3 0 2597.02 2583.79 31.72 o -1 3 0 1325.34 1237.37 29.79 o 0 3 0 9.43 4.79 4.79 o 1 3 0 5.14 3.42 5.48 o 2 3 0 499.32 454.15 21.23 o 3 3 0 128.14 133.57 13.70 o 4 3 0 650.84 663.76 30.82 o 5 3 0 31.87 54.80 21.23 o 6 3 0 360.50 347.29 47.26 o -7 4 0 18.00 21.23 17.81 o -6 4 0 107.47 108.91 27.40 o -5 4 0 593.31 526.27 28.08 o -4 4 0 1431.58 1351.69 41.24 o -3 4 0 6976.04 7217.05 98.30 o -2 4 0 3400.74 3576.08 68.16 o -1 4 0 11987.57 11353.75 141.79 o 0 4 0 1635.53 1624.12 55.48 o 1 4 0 3280.31 2960.54 75.35 o 2 4 0 72.07 62.33 10.96 o 3 4 0 40.66 39.04 9.59 o 4 4 0 44.05 55.48 19.18 o 5 4 0 71.68 104.12 26.03 o 6 4 0 49.22 85.62 28.77 o -7 5 0 84.11 71.92 26.71 o -6 5 0 70.45 58.22 21.23 o -5 5 0 64.54 67.04 14.23 o -4 5 0 28.37 35.62 10.66 o -3 5 0 218.80 220.81 18.87 o -2 5 0 290.00 255.80 18.64 o -1 5 0 3950.86 3990.76 95.90 o 0 5 0 1896.48 1705.63 63.02 o 1 5 0 6354.24 6197.13 122.61 o 2 5 0 1023.55 950.08 37.67 o 3 5 0 2311.03 2085.12 57.54 o 4 5 0 30.67 21.92 12.33 o 5 5 0 158.81 145.90 32.88 o -7 6 0 249.86 257.56 43.84 o -6 6 0 0.12 4.79 14.38 o -5 6 0 86.21 79.07 16.47 o -4 6 0 0.49 6.52 7.98 o -3 6 0 81.98 100.54 21.58 o -2 6 0 33.40 30.14 11.64 o -1 6 0 1321.17 1345.32 63.02 o 0 6 0 220.63 235.64 32.19 o 1 6 0 3208.71 3066.02 95.90 o 2 6 0 538.68 496.62 29.45 o 3 6 0 2368.00 2242.66 64.39 o 4 6 0 306.17 322.63 45.21 o 5 6 0 705.91 619.23 57.54 o -6 7 0 6.60 3.42 12.33 o -5 7 0 1327.25 1273.77 52.54 o -4 7 0 1.22 2.37 8.38 o -3 7 0 236.31 240.57 23.88 o -2 7 0 20.57 44.52 17.12 o -1 7 0 171.09 193.85 30.82 o 0 7 0 151.64 115.08 23.29 o 1 7 0 613.92 598.00 47.26 o 2 7 0 103.29 103.43 17.81 o 3 7 0 570.27 556.21 34.93 o 4 7 0 2.82 8.22 13.70 o -6 8 0 51.30 44.52 23.97 o -5 8 0 2178.12 2015.83 70.05 o -4 8 0 20.91 7.74 9.54 o -3 8 0 3541.91 3479.76 121.93 o -2 8 0 1.85 13.01 11.64 o -1 8 0 1491.60 1420.67 75.35 o 0 8 0 9.38 5.48 11.64 o 1 8 0 76.42 69.18 22.60 o 2 8 0 0.64 8.90 8.90 o 3 8 0 23.04 23.29 18.49 o -5 9 0 148.65 165.96 27.34 o -4 9 0 2.29 8.90 15.07 o -3 9 0 1553.67 1533.70 88.36 o -2 9 0 9.99 22.60 16.44 o -1 9 0 2415.01 2674.21 120.56 o 0 9 0 53.32 73.98 25.34 o 1 9 0 888.22 908.30 69.87 o 2 9 0 48.62 97.27 21.92 o -4 10 0 3.40 13.70 16.44 o -3 10 0 2.68 -0.31 12.33 o -2 10 0 37.52 27.40 18.49 o -1 10 0 121.14 134.94 34.93 o 0 10 0 32.82 30.14 17.12 o 0 -10 1 42.91 34.93 18.49 o 1 -10 1 94.45 83.57 27.40 o 2 -10 1 7.70 17.12 16.44 o 3 -10 1 31.01 47.26 23.97 o -2 -9 1 49.07 69.87 19.18 o -1 -9 1 297.31 277.42 42.47 o 0 -9 1 10.29 10.27 14.38 o 1 -9 1 2.17 2.05 11.64 o 2 -9 1 1.83 6.85 13.70 o 3 -9 1 358.77 367.84 43.84 o 4 -9 1 8.51 18.49 17.81 o 5 -9 1 268.32 262.79 30.41 o -3 -8 1 13.31 32.19 13.01 o -2 -8 1 368.60 378.80 31.51 o -1 -8 1 269.40 322.63 43.15 o 0 -8 1 418.11 353.46 39.73 o 1 -8 1 395.29 404.83 44.52 o 2 -8 1 60.07 62.33 21.92 o 3 -8 1 5.85 17.12 13.70 o 4 -8 1 49.57 41.23 15.07 o 5 -8 1 207.47 204.45 26.43 o 6 -8 1 97.66 91.79 32.19 o -4 -7 1 19.58 29.45 17.81 o -3 -7 1 28.76 37.67 12.33 o -2 -7 1 110.49 117.13 19.18 o -1 -7 1 197.38 197.28 31.51 o 0 -7 1 884.56 782.26 54.11 o 1 -7 1 740.44 741.16 50.69 o 2 -7 1 736.19 735.00 51.37 o 3 -7 1 866.59 895.19 41.52 o 4 -7 1 27.54 28.98 14.73 o 5 -7 1 98.57 106.13 19.52 o 6 -7 1 130.47 134.26 32.88 o -5 -6 1 104.94 99.32 28.77 o -4 -6 1 40.08 65.07 23.29 o -3 -6 1 12.69 26.03 9.59 o -2 -6 1 130.67 123.30 17.81 o -1 -6 1 594.81 541.14 41.78 o 0 -6 1 3.33 0.00 6.85 o 1 -6 1 578.06 505.52 38.36 o 2 -6 1 212.52 208.24 25.34 o 3 -6 1 146.36 147.29 18.12 o 4 -6 1 328.80 310.01 23.67 o 5 -6 1 48.08 43.30 12.83 o 6 -6 1 57.16 28.08 19.18 o 7 -6 1 1.16 9.59 15.75 o -5 -5 1 427.66 454.15 47.26 o -4 -5 1 62.81 65.76 13.70 o -3 -5 1 441.46 426.07 26.71 o -2 -5 1 4.48 14.38 7.53 o -1 -5 1 73.87 71.24 16.44 o 0 -5 1 301.73 309.62 28.77 o 1 -5 1 1994.44 2012.51 68.50 o 2 -5 1 25.92 25.83 8.22 o 3 -5 1 1423.80 1332.33 30.38 o 4 -5 1 154.59 141.78 17.26 o 5 -5 1 191.91 188.12 20.57 o 6 -5 1 230.69 158.23 33.56 o 7 -5 1 3.94 8.22 14.38 o -6 -4 1 0.47 15.75 14.38 o -5 -4 1 543.81 541.14 49.32 o -4 -4 1 22.94 23.97 9.59 o -3 -4 1 3835.20 3651.01 139.74 o -2 -4 1 161.33 180.15 16.44 o -1 -4 1 6274.63 6273.84 113.02 o 0 -4 1 32.46 20.55 10.27 o 1 -4 1 530.34 528.81 31.51 o 2 -4 1 387.24 413.17 15.56 o 3 -4 1 1721.14 1616.09 30.29 o 4 -4 1 572.35 584.47 27.81 o 5 -4 1 1714.95 1519.31 74.66 o 6 -4 1 147.99 162.34 32.19 o 7 -4 1 259.17 225.36 42.47 o -6 -3 1 51.72 66.44 23.29 o -5 -3 1 20.41 43.15 18.49 o -4 -3 1 354.22 355.51 23.29 o -3 -3 1 1230.08 1193.94 36.30 o -2 -3 1 941.69 888.43 29.45 o -1 -3 1 6919.75 7175.98 108.91 o 0 -3 1 1096.67 1212.44 44.52 o 1 -3 1 8652.45 8895.99 71.92 o 2 -3 1 104.63 101.11 7.57 o 3 -3 1 969.42 916.00 20.74 o 4 -3 1 204.29 203.98 24.32 o 5 -3 1 218.52 184.26 30.82 o 6 -3 1 337.79 326.06 39.73 o 7 -3 1 399.17 325.37 48.63 o -7 -2 1 65.31 106.17 31.51 o -6 -2 1 147.14 145.22 30.82 o -5 -2 1 91.16 124.67 26.71 o -4 -2 1 146.19 144.53 15.75 o -3 -2 1 16.31 10.27 4.79 o -2 -2 1 1080.66 930.22 26.71 o -1 -2 1 332.25 319.89 13.70 o 0 -2 1 16.00 14.38 6.16 o 1 -2 1 3231.96 3432.81 31.92 o 2 -2 1 206.43 276.26 10.01 o 3 -2 1 3955.09 4231.20 44.52 o 4 -2 1 110.00 91.10 10.96 o 5 -2 1 500.23 490.45 41.78 o 6 -2 1 59.02 52.06 19.18 o 7 -2 1 22.80 36.30 21.92 o -7 -1 1 41.12 74.66 28.08 o -6 -1 1 1729.13 1896.74 96.58 o -5 -1 1 148.09 178.10 28.08 o -4 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7.53 o 2 1 1 1114.66 1140.51 23.29 o 3 1 1 473.45 520.59 20.55 o 4 1 1 237.81 257.56 29.45 o 5 1 1 320.20 343.87 39.04 o 6 1 1 232.34 307.56 43.84 o 7 1 1 67.73 65.76 27.40 o -7 2 1 30.50 45.89 22.60 o -6 2 1 170.29 220.57 36.30 o -5 2 1 151.20 147.96 16.44 o -4 2 1 643.58 601.42 26.03 o -3 2 1 4.70 5.48 4.11 o -2 2 1 1072.86 978.85 26.03 o -1 2 1 841.56 972.58 22.52 o 0 2 1 2110.35 2105.67 43.84 o 1 2 1 919.65 1001.46 23.97 o 2 2 1 1724.65 1747.42 34.93 o 3 2 1 136.78 123.98 11.64 o 4 2 1 34.92 42.47 15.75 o 5 2 1 6.57 10.27 12.33 o 6 2 1 143.89 189.06 36.99 o 7 2 1 54.43 77.40 29.45 o -7 3 1 93.50 130.15 31.51 o -6 3 1 5.20 4.11 10.96 o -5 3 1 73.67 85.62 13.70 o -4 3 1 1094.07 1085.03 35.62 o -3 3 1 2909.42 2865.32 28.77 o -2 3 1 5457.58 5796.68 123.98 o -1 3 1 6655.43 6625.24 94.53 o 0 3 1 4210.15 3840.75 69.18 o 1 3 1 2024.37 1957.71 51.37 o 2 3 1 1395.70 1317.93 35.62 o 3 3 1 17.48 26.03 7.53 o 4 3 1 280.91 266.46 32.19 o 5 3 1 276.98 306.19 41.10 o 6 3 1 15.07 45.21 23.29 o -7 4 1 395.31 321.26 44.52 o -6 4 1 575.04 495.93 46.58 o -5 4 1 850.42 764.45 34.93 o -4 4 1 669.50 627.45 43.84 o -3 4 1 84.51 95.28 12.77 o -2 4 1 3.67 12.59 5.75 o -1 4 1 1422.93 1418.62 52.06 o 0 4 1 787.45 668.55 34.25 o 1 4 1 2941.81 2748.19 69.87 o 2 4 1 731.33 697.32 29.45 o 3 4 1 1310.60 1203.53 39.73 o 4 4 1 137.99 162.34 29.45 o 5 4 1 108.08 104.80 26.71 o 6 4 1 6.74 20.55 16.44 o -7 5 1 103.36 103.43 29.45 o -6 5 1 74.89 63.02 22.60 o -5 5 1 498.95 510.04 30.13 o -4 5 1 746.11 691.69 32.63 o -3 5 1 1486.25 1495.17 45.27 o -2 5 1 623.54 595.72 28.09 o -1 5 1 975.25 1095.99 50.69 o 0 5 1 137.09 131.52 19.86 o 1 5 1 15.18 6.16 6.85 o 2 5 1 1206.91 1187.09 43.15 o 3 5 1 529.72 496.62 28.77 o 4 5 1 528.95 472.64 44.52 o 5 5 1 298.47 347.98 47.26 o -7 6 1 175.51 184.95 38.36 o -6 6 1 117.79 112.30 41.44 o -5 6 1 426.70 433.00 31.51 o -4 6 1 65.19 73.32 15.25 o -3 6 1 391.80 355.34 24.69 o -2 6 1 1.58 11.64 10.27 o -1 6 1 171.27 155.49 24.66 o 0 6 1 23.85 23.29 13.01 o 1 6 1 2.27 6.16 8.22 o 2 6 1 27.61 35.62 11.64 o 3 6 1 67.88 71.24 14.38 o 4 6 1 225.43 264.41 42.47 o 5 6 1 109.36 147.96 33.56 o -6 7 1 34.17 35.96 14.05 o -5 7 1 253.11 244.84 27.29 o -4 7 1 259.36 260.79 26.85 o -3 7 1 449.73 424.01 41.10 o -2 7 1 450.83 415.79 38.36 o -1 7 1 98.36 97.27 22.60 o 0 7 1 175.86 184.95 30.14 o 1 7 1 4.66 15.75 10.96 o 2 7 1 2.09 10.96 8.22 o 3 7 1 2.09 16.44 12.33 o 4 7 1 0.01 3.42 12.33 o -6 8 1 32.40 41.50 15.07 o -5 8 1 0.15 -0.20 8.06 o -4 8 1 71.64 64.52 17.36 o -3 8 1 553.40 482.23 45.21 o -2 8 1 26.67 13.70 11.64 o -1 8 1 971.47 1036.39 65.76 o 0 8 1 28.84 29.45 17.12 o 1 8 1 246.88 324.00 37.67 o 2 8 1 95.89 86.31 19.18 o 3 8 1 2.04 32.88 21.92 o -5 9 1 141.77 152.67 40.41 o -4 9 1 0.33 6.16 15.75 o -3 9 1 5.65 10.27 15.07 o -2 9 1 2.01 5.48 11.64 o -1 9 1 636.03 589.09 53.43 o 0 9 1 2.15 15.75 15.07 o 1 9 1 802.27 819.94 62.33 o 2 9 1 12.08 30.14 13.01 o -4 10 1 67.72 108.23 32.19 o -3 10 1 145.02 163.03 37.67 o -2 10 1 19.23 13.70 16.44 o -1 10 1 55.92 71.24 26.03 o 0 10 1 69.44 67.13 24.66 o 0 -10 2 176.28 190.43 39.73 o 1 -10 2 10.95 15.75 15.75 o 2 -10 2 14.21 32.88 19.86 o 3 -10 2 2.13 2.05 15.75 o -2 -9 2 806.79 890.49 51.37 o 0 -9 2 1191.10 1111.74 74.66 o 1 -9 2 736.03 728.15 60.96 o 2 -9 2 496.45 490.45 48.63 o 3 -9 2 98.07 105.49 28.77 o 4 -9 2 13.69 18.49 15.07 o 5 -9 2 11.20 37.05 14.28 o -3 -8 2 1.94 6.85 9.59 o -2 -8 2 489.22 519.22 36.30 o -1 -8 2 146.73 161.66 32.19 o 0 -8 2 2257.55 2358.43 100.69 o 1 -8 2 1318.10 1193.94 69.87 o 2 -8 2 3210.51 3318.10 122.61 o 3 -8 2 1941.85 1943.32 89.73 o 4 -8 2 1242.01 1237.63 66.44 o 5 -8 2 689.63 620.14 38.31 o 6 -8 2 56.39 67.13 27.40 o -4 -7 2 64.42 97.95 29.45 o -3 -7 2 18.94 31.51 12.33 o -2 -7 2 25.44 15.75 10.27 o -1 -7 2 20.77 15.75 14.38 o 0 -7 2 330.88 354.14 37.67 o 1 -7 2 594.94 563.06 43.84 o 2 -7 2 1818.36 1687.14 76.72 o 3 -7 2 2319.19 2284.38 93.50 o 4 -7 2 1902.01 1777.86 58.88 o 5 -7 2 2484.70 2150.66 65.34 o 6 -7 2 573.59 433.60 50.00 o -5 -6 2 745.78 749.38 63.02 o -4 -6 2 19.36 28.08 10.96 o -3 -6 2 1270.37 1254.22 49.32 o -2 -6 2 21.75 17.81 8.90 o -1 -6 2 309.93 267.83 30.82 o 0 -6 2 212.17 163.71 25.34 o 1 -6 2 113.28 124.67 23.97 o 2 -6 2 3.58 5.71 6.42 o 3 -6 2 459.30 451.18 27.07 o 4 -6 2 329.57 317.88 23.88 o 5 -6 2 665.88 554.16 51.37 o 6 -6 2 489.82 358.25 44.52 o 7 -6 2 633.14 533.61 57.54 o -5 -5 2 545.49 544.57 50.00 o -4 -5 2 66.15 78.09 14.38 o -3 -5 2 4492.59 4357.24 89.05 o -2 -5 2 359.84 302.08 22.60 o -1 -5 2 10129.08 10590.66 171.93 o 0 -5 2 160.49 143.16 21.92 o 1 -5 2 4724.09 4738.09 104.80 o 2 -5 2 7.42 9.49 4.93 o 3 -5 2 92.37 100.88 10.36 o 4 -5 2 58.82 55.11 13.70 o 5 -5 2 224.12 206.18 34.25 o 6 -5 2 196.04 173.99 35.62 o 7 -5 2 202.04 186.32 39.73 o -6 -4 2 51.16 54.11 23.97 o -5 -4 2 0.35 8.90 10.27 o -4 -4 2 74.34 85.62 14.38 o -3 -4 2 1969.17 2087.17 54.80 o -2 -4 2 62.61 75.35 12.33 o -1 -4 2 17320.80 17895.42 200.02 o 0 -4 2 1657.07 1693.30 58.91 o 1 -4 2 28419.93 27923.83 160.96 o 2 -4 2 1806.17 1892.64 40.41 o 3 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