#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:34:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181071 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/51/2215134.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_2215134_Fobs loop_ _publ_author_name 'Cao, Min-Na' 'Wang, Min' 'Luo, Feihua' 'Cheng, Cuixia' 'Hu, Zongqiu' _publ_section_title ; Aqua(2,2'-biimidazole)(pyridine-2,6-dicarboxylato)copper(II) monohydrate ; _journal_coeditor_code HB2508 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2372 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.210 _cell_angle_beta 94.384 _cell_angle_gamma 106.411 _cell_length_a 6.5951 _cell_length_b 10.6971 _cell_length_c 11.6112 _exptl_crystal_F_000 406.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file hb2508Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070811cm in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.00 _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 0.27 3.95 0.71 o 2 0 0 901.70 916.05 16.55 o 3 0 0 2238.50 2514.46 38.01 o 4 0 0 4.77 6.75 1.59 o 5 0 0 127.49 107.68 4.94 o 6 0 0 372.53 360.11 10.18 o 7 0 0 435.88 150.39 17.56 o -7 1 0 0.98 0.00 4.40 o -6 1 0 115.13 137.92 6.08 o -5 1 0 2.06 1.15 1.53 o -4 1 0 808.24 765.35 14.58 o -3 1 0 1224.14 1393.88 22.51 o 0 1 0 5432.56 6027.89 92.59 o 1 1 0 1348.56 1382.31 20.53 o 2 1 0 10.43 4.56 1.03 o 3 1 0 301.70 247.90 6.21 o 4 1 0 0.34 1.57 1.34 o 5 1 0 600.75 578.58 12.99 o 6 1 0 8.49 15.89 3.08 o 7 1 0 155.01 176.53 14.37 o -8 2 0 123.25 160.74 19.61 o -7 2 0 42.69 58.53 6.51 o -6 2 0 22.56 26.70 3.26 o -5 2 0 250.80 244.59 8.00 o -4 2 0 1801.69 1831.76 32.80 o -2 2 0 7147.06 7631.96 306.99 o -1 2 0 535.29 502.74 8.21 o 0 2 0 503.86 539.35 8.69 o 1 2 0 7562.02 7685.72 276.92 o 2 2 0 166.89 192.56 6.44 o 3 2 0 627.78 580.93 11.49 o 4 2 0 253.94 238.05 7.08 o 5 2 0 73.56 87.96 5.03 o 6 2 0 63.92 72.17 5.25 o 7 2 0 95.98 98.94 13.94 o -7 3 0 237.29 254.78 10.12 o -6 3 0 146.82 152.66 7.09 o -5 3 0 218.41 192.74 8.92 o -3 3 0 1123.39 1181.54 19.54 o -2 3 0 72.04 61.37 2.43 o -1 3 0 7116.27 7551.65 113.29 o 0 3 0 2462.48 2666.82 38.53 o 1 3 0 1621.13 1654.76 45.09 o 2 3 0 588.32 507.43 10.11 o 3 3 0 0.66 0.80 1.65 o 4 3 0 1385.47 1300.49 25.61 o 5 3 0 16.41 15.42 2.73 o 6 3 0 219.29 249.67 17.25 o -7 4 0 255.06 294.01 11.73 o -6 4 0 18.50 28.88 3.51 o -5 4 0 31.95 15.45 9.37 o -4 4 0 3.43 2.54 1.52 o -3 4 0 28.89 25.33 2.19 o -2 4 0 71.21 42.10 2.23 o -1 4 0 372.83 455.98 8.27 o 0 4 0 4327.17 4632.70 65.98 o 1 4 0 1236.98 1382.43 22.05 o 2 4 0 682.91 639.28 12.47 o 3 4 0 553.05 527.63 11.73 o 4 4 0 18.93 15.95 3.00 o 5 4 0 7.43 6.39 2.70 o 6 4 0 7.22 14.63 6.50 o -7 5 0 0.04 2.38 4.79 o -5 5 0 119.45 116.39 6.16 o -4 5 0 46.19 39.95 3.15 o -3 5 0 1043.37 1051.87 18.13 o -2 5 0 774.87 755.33 13.24 o -1 5 0 1821.27 1778.78 27.20 o 0 5 0 1048.44 1045.97 17.29 o 1 5 0 3456.19 3676.54 54.23 o 2 5 0 742.29 739.91 15.97 o 3 5 0 39.71 33.41 3.22 o 4 5 0 437.40 449.50 11.56 o 5 5 0 125.30 121.21 6.72 o 6 5 0 114.98 89.60 11.77 o -7 6 0 112.13 6.78 11.97 o -6 6 0 93.28 84.26 7.61 o -5 6 0 58.26 63.89 4.95 o -4 6 0 42.55 53.37 4.13 o -3 6 0 1042.96 972.97 21.68 o -2 6 0 7.44 9.66 1.45 o -1 6 0 3047.70 3220.81 53.68 o 0 6 0 2.67 0.79 1.05 o 1 6 0 425.28 329.00 7.92 o 2 6 0 225.21 216.65 6.55 o 3 6 0 243.57 227.94 7.38 o 4 6 0 519.79 515.20 13.08 o 5 6 0 1.76 6.05 2.99 o -7 7 0 217.18 243.09 12.89 o -6 7 0 37.28 35.13 5.83 o -5 7 0 254.95 267.30 14.88 o -4 7 0 96.54 97.04 5.48 o -3 7 0 706.63 727.03 16.43 o -2 7 0 410.90 362.67 9.98 o -1 7 0 1158.70 1244.55 24.03 o 0 7 0 1027.56 941.14 55.25 o 1 7 0 3.37 0.00 1.21 o 2 7 0 1156.03 1084.14 20.49 o 3 7 0 0.14 3.46 1.97 o 4 7 0 448.81 443.87 12.29 o 5 7 0 25.75 20.97 7.23 o -7 8 0 83.32 113.75 15.26 o -6 8 0 139.09 172.85 10.75 o -5 8 0 479.47 442.62 15.78 o -4 8 0 469.61 457.67 12.81 o -3 8 0 0.47 1.53 1.89 o -2 8 0 2277.57 2317.81 41.79 o -1 8 0 20.28 21.95 3.31 o 0 8 0 1623.90 1594.95 30.41 o 1 8 0 269.46 259.57 8.74 o 2 8 0 587.77 530.81 12.58 o 3 8 0 579.81 552.14 16.36 o 4 8 0 202.17 196.87 21.13 o -7 9 0 0.07 0.00 4.03 o -6 9 0 529.55 466.10 17.62 o -5 9 0 0.66 1.86 3.12 o -4 9 0 231.45 214.13 9.35 o -3 9 0 708.32 757.23 18.30 o -2 9 0 4.94 6.02 2.24 o -1 9 0 62.50 62.95 4.83 o 0 9 0 476.79 481.52 13.29 o 1 9 0 329.39 386.89 11.81 o 2 9 0 327.26 298.32 10.55 o 3 9 0 457.81 420.36 13.42 o -6 10 0 1.47 12.74 4.65 o -5 10 0 129.68 141.00 16.40 o -4 10 0 204.87 171.83 10.58 o -3 10 0 6.50 5.94 2.86 o -2 10 0 9.23 10.73 2.65 o -1 10 0 2014.43 1985.51 38.46 o 0 10 0 116.97 107.18 6.73 o 1 10 0 503.34 476.62 14.14 o 2 10 0 103.11 100.26 7.12 o 3 10 0 35.51 32.66 4.96 o -6 11 0 2.03 1.24 4.42 o -5 11 0 110.15 121.68 10.02 o -4 11 0 39.09 51.55 7.09 o -3 11 0 457.45 473.26 14.77 o -2 11 0 26.04 25.49 4.06 o -1 11 0 381.18 373.73 12.91 o 0 11 0 311.14 296.18 11.01 o 1 11 0 25.61 35.37 6.08 o 2 11 0 151.30 178.66 9.60 o -5 12 0 5.18 2.92 4.57 o -4 12 0 113.13 102.79 9.24 o -3 12 0 0.19 0.00 3.65 o -2 12 0 38.14 55.03 5.90 o -1 12 0 16.25 24.94 5.54 o 0 12 0 149.61 162.16 8.84 o -2 13 0 26.08 24.40 4.57 o 2 -13 1 127.05 31.81 6.45 o 3 -13 1 316.59 277.91 22.79 o -1 -12 1 106.93 111.57 14.07 o 0 -12 1 101.83 110.69 7.99 o 1 -12 1 476.23 457.88 14.86 o 2 -12 1 69.89 74.90 8.26 o 3 -12 1 804.83 803.45 21.66 o 4 -12 1 80.32 70.36 8.31 o 5 -12 1 106.46 118.08 17.97 o -2 -11 1 6.68 11.76 3.55 o -1 -11 1 266.62 252.61 10.44 o 0 -11 1 130.77 129.90 7.92 o 1 -11 1 275.50 251.90 9.88 o 2 -11 1 577.52 591.29 16.76 o 3 -11 1 134.76 155.37 8.53 o 4 -11 1 717.82 753.21 20.11 o 5 -11 1 34.28 35.19 7.72 o 6 -11 1 88.28 93.14 9.79 o -3 -10 1 190.56 185.02 9.07 o -2 -10 1 52.67 54.98 5.62 o -1 -10 1 1.97 4.61 3.13 o 0 -10 1 1345.72 1253.05 27.00 o 1 -10 1 1.67 0.00 2.05 o 2 -10 1 558.76 550.08 15.08 o 3 -10 1 1.60 0.00 2.27 o 4 -10 1 482.22 517.10 15.10 o 5 -10 1 0.67 2.98 3.56 o 6 -10 1 80.97 98.48 9.29 o -4 -9 1 82.80 125.87 9.35 o -3 -9 1 0.42 2.44 3.17 o -2 -9 1 312.33 296.06 12.30 o -1 -9 1 5.06 9.06 2.48 o 0 -9 1 1269.28 1213.00 25.35 o 1 -9 1 220.05 221.38 8.22 o 2 -9 1 1680.54 1717.29 33.22 o 3 -9 1 95.21 101.05 6.82 o 4 -9 1 0.86 2.75 2.37 o 5 -9 1 753.06 719.72 28.17 o 6 -9 1 12.13 18.03 5.02 o 7 -9 1 246.15 84.08 12.27 o -4 -8 1 107.85 130.16 12.18 o -3 -8 1 488.85 484.09 12.68 o -2 -8 1 525.25 520.48 12.43 o -1 -8 1 16.72 19.41 4.10 o 0 -8 1 68.01 73.99 4.98 o 1 -8 1 118.97 119.53 5.61 o 2 -8 1 3.52 6.20 2.19 o 3 -8 1 1617.77 1661.32 70.31 o 4 -8 1 134.04 135.70 6.44 o 5 -8 1 257.76 239.29 9.15 o 6 -8 1 75.95 87.35 8.01 o 7 -8 1 35.14 45.82 7.27 o -5 -7 1 138.79 167.28 9.01 o -4 -7 1 72.01 83.07 5.85 o -3 -7 1 740.88 757.58 16.49 o -2 -7 1 217.21 207.77 6.86 o -1 -7 1 48.03 42.59 3.20 o 0 -7 1 712.48 631.25 16.62 o 1 -7 1 432.46 415.06 10.72 o 2 -7 1 1230.28 1264.01 24.41 o 3 -7 1 1468.04 1538.66 29.30 o 4 -7 1 634.69 659.78 21.44 o 5 -7 1 4.41 2.94 2.31 o 7 -7 1 122.36 132.71 10.02 o -5 -6 1 163.17 203.84 8.52 o -4 -6 1 9.56 11.76 2.83 o -3 -6 1 89.04 92.71 5.67 o -2 -6 1 304.79 292.63 8.02 o -1 -6 1 8.01 3.33 1.28 o 0 -6 1 544.67 482.01 9.74 o 1 -6 1 8.04 3.70 1.44 o 2 -6 1 1622.81 1739.92 35.72 o 3 -6 1 7.06 4.46 2.10 o 4 -6 1 401.96 360.16 10.27 o 6 -6 1 99.11 119.40 7.07 o -6 -5 1 82.44 89.25 6.85 o -5 -5 1 39.16 37.00 4.39 o -4 -5 1 4.56 5.90 2.21 o -3 -5 1 208.65 214.86 10.18 o -2 -5 1 164.54 132.86 5.50 o -1 -5 1 25.58 7.91 1.47 o 0 -5 1 524.16 557.44 10.34 o 1 -5 1 2078.32 2103.69 57.48 o 2 -5 1 410.32 430.09 9.97 o 3 -5 1 1130.85 1038.95 17.80 o 4 -5 1 4.13 2.37 2.72 o 5 -5 1 47.54 44.82 3.71 o 6 -5 1 32.84 41.50 4.11 o -6 -4 1 7.52 5.15 3.04 o -5 -4 1 52.25 49.59 4.60 o -4 -4 1 1044.27 1104.69 21.08 o -3 -4 1 1412.91 1416.77 33.27 o -2 -4 1 0.38 0.00 1.44 o -1 -4 1 4007.21 4151.20 60.37 o 0 -4 1 225.27 192.19 4.59 o 1 -4 1 734.99 609.36 12.04 o 2 -4 1 756.36 944.98 15.48 o 3 -4 1 6300.30 6681.24 150.86 o 4 -4 1 374.16 369.95 8.81 o 5 -4 1 22.15 17.36 2.62 o 6 -4 1 3822.44 3753.88 58.28 o 7 -4 1 118.55 110.02 10.34 o -7 -3 1 163.40 155.70 20.52 o -6 -3 1 162.77 145.96 7.05 o -5 -3 1 1099.04 1105.44 21.59 o -4 -3 1 292.97 273.76 7.97 o -3 -3 1 1418.52 1371.15 23.29 o -2 -3 1 409.80 389.67 8.39 o -1 -3 1 37.97 73.02 2.77 o 0 -3 1 1446.83 1395.06 20.98 o 1 -3 1 1013.52 1098.38 18.90 o 2 -3 1 1663.34 1792.74 42.42 o 3 -3 1 83.98 62.81 3.38 o 4 -3 1 5683.11 6159.53 99.54 o 5 -3 1 55.10 63.75 4.03 o 6 -3 1 368.80 359.56 11.18 o 7 -3 1 13.79 25.31 6.51 o 8 -3 1 25.48 15.42 8.27 o -7 -2 1 140.35 122.69 17.82 o -6 -2 1 365.66 339.14 10.38 o -5 -2 1 750.36 778.14 16.33 o -4 -2 1 465.90 443.08 10.34 o -3 -2 1 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187.19 21.99 o -7 3 1 8.95 17.00 6.14 o -6 3 1 330.95 327.24 9.71 o -5 3 1 2.98 3.46 2.05 o -4 3 1 258.67 214.77 7.80 o -3 3 1 89.67 74.86 3.33 o -2 3 1 139.98 253.94 5.66 o -1 3 1 3693.37 4047.24 57.36 o 0 3 1 59.53 46.40 1.88 o 1 3 1 2986.74 3162.29 51.32 o 2 3 1 226.71 213.65 5.55 o 3 3 1 1548.01 1600.85 29.98 o 4 3 1 82.21 84.41 4.65 o 5 3 1 191.83 211.29 7.50 o 6 3 1 55.18 62.64 9.35 o -8 4 1 57.83 82.08 11.95 o -7 4 1 156.41 168.38 8.82 o -6 4 1 207.22 194.55 8.48 o -5 4 1 93.09 90.89 5.73 o -4 4 1 52.16 73.25 3.86 o -3 4 1 2297.70 2521.51 38.46 o -2 4 1 22.89 20.63 2.83 o -1 4 1 2591.27 2692.72 39.47 o 0 4 1 712.20 776.34 13.02 o 1 4 1 3887.97 4224.51 61.04 o 2 4 1 139.71 135.59 4.56 o 3 4 1 1177.21 1210.66 21.39 o 4 4 1 1036.49 1061.48 20.23 o 5 4 1 82.99 84.12 10.00 o 6 4 1 346.62 336.96 19.36 o -8 5 1 18.76 21.98 6.59 o -7 5 1 822.01 798.76 24.22 o -6 5 1 855.69 883.33 21.37 o -5 5 1 189.92 194.91 6.78 o -4 5 1 306.22 322.99 8.26 o -3 5 1 19.34 5.82 1.52 o -2 5 1 247.77 217.11 5.54 o -1 5 1 1081.62 1173.89 19.01 o 0 5 1 8521.20 9701.82 136.55 o 1 5 1 282.13 252.54 6.73 o 2 5 1 889.88 836.50 46.46 o 3 5 1 67.69 78.44 4.45 o 4 5 1 59.51 66.85 4.62 o 5 5 1 36.33 37.79 7.89 o -7 6 1 8.33 11.93 6.42 o -6 6 1 252.70 228.26 11.54 o -5 6 1 184.94 183.72 9.29 o -4 6 1 272.39 251.52 7.21 o -3 6 1 6.39 10.84 1.86 o -2 6 1 3536.54 3722.13 55.11 o -1 6 1 208.56 259.68 6.34 o 0 6 1 1108.12 1059.08 18.13 o 1 6 1 312.07 311.35 7.63 o 2 6 1 1281.83 1166.55 41.64 o 3 6 1 1.71 3.61 1.84 o 4 6 1 91.89 114.79 6.15 o 5 6 1 680.50 737.23 29.91 o -7 7 1 38.51 43.90 6.91 o -6 7 1 165.61 170.37 16.08 o -5 7 1 18.48 18.67 4.26 o -4 7 1 1494.30 1521.22 29.70 o -3 7 1 4.60 2.64 2.23 o -2 7 1 1030.95 1019.15 29.14 o -1 7 1 581.10 520.51 10.77 o 0 7 1 362.48 331.76 17.37 o 1 7 1 813.66 780.17 15.14 o 2 7 1 245.49 251.45 7.48 o 3 7 1 1346.94 1349.37 27.71 o 4 7 1 25.53 29.50 3.94 o 5 7 1 283.42 285.62 25.32 o -7 8 1 388.18 364.69 16.37 o -6 8 1 390.75 331.58 14.43 o -5 8 1 44.20 55.56 6.45 o -4 8 1 43.76 47.89 8.85 o -3 8 1 621.61 651.89 15.80 o -2 8 1 283.59 290.27 9.15 o -1 8 1 1024.12 1026.71 22.27 o 0 8 1 97.78 85.70 5.14 o 1 8 1 150.72 160.89 5.91 o 2 8 1 28.74 37.22 3.61 o 3 8 1 511.46 533.17 13.26 o 4 8 1 78.10 94.13 11.32 o -7 9 1 141.15 163.64 12.20 o -6 9 1 23.98 39.16 6.45 o -5 9 1 62.87 62.69 7.08 o -4 9 1 40.07 50.70 6.17 o -3 9 1 1.87 1.95 2.15 o -2 9 1 3.85 4.52 2.15 o -1 9 1 873.16 811.16 30.25 o 0 9 1 228.18 235.50 8.78 o 1 9 1 255.60 240.29 8.91 o 2 9 1 376.04 359.41 11.73 o 3 9 1 14.73 20.73 3.95 o -6 10 1 242.97 223.79 12.48 o -5 10 1 131.92 138.81 10.08 o -4 10 1 6.49 8.70 3.83 o -3 10 1 0.11 0.00 1.99 o -2 10 1 112.86 131.16 7.14 o -1 10 1 77.99 76.76 5.94 o 0 10 1 501.32 475.68 13.76 o 1 10 1 12.52 8.36 2.81 o 2 10 1 111.42 111.46 7.48 o -6 11 1 27.41 25.62 8.94 o -5 11 1 37.26 39.66 8.67 o -4 11 1 80.48 96.95 8.89 o -3 11 1 170.09 181.46 10.08 o -2 11 1 4.28 8.00 3.01 o -1 11 1 447.00 406.86 20.14 o 0 11 1 53.86 51.41 5.31 o 1 11 1 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