#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/79/2217972.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_2217972_Fobs loop_ _publ_author_name 'Sunil, Abraham C.' 'Bezuidenhoudt, Barend C. B.' 'Janse van Rensburg, J. Marthinus' _publ_section_title ; Tetrakis(\m-2-methylbenzoato)bis[(2-methylbenzoic acid)copper(II)] ; _journal_coeditor_code NG2426 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m553 _journal_page_last m554 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 109.248 _cell_angle_beta 93.156 _cell_angle_gamma 106.287 _cell_length_a 10.5300 _cell_length_b 10.5790 _cell_length_c 10.7730 _exptl_crystal_F_000 486.00 _reflns_d_resolution_high 0.7569 _[local]_cod_data_source_file ng2426Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 6IAS1_0m in P1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 151.10 _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 2 0 0 49.06 44.34 1.25 o 3 0 0 1261.78 1437.27 15.76 o 4 0 0 615.88 713.87 8.89 o 5 0 0 44.61 55.02 3.01 o 6 0 0 112.59 151.73 4.07 o 7 0 0 986.72 1002.34 14.71 o 8 0 0 116.18 92.52 3.91 o 9 0 0 24.78 29.80 3.41 o 10 0 0 3.65 3.45 4.25 o 11 0 0 562.05 532.65 16.45 o 12 0 0 363.23 338.74 13.88 o 13 0 0 37.83 46.19 9.28 o -13 1 0 355.58 393.17 15.29 o -12 1 0 752.35 790.51 21.02 o -11 1 0 815.07 796.29 20.16 o -10 1 0 403.61 395.27 9.84 o -9 1 0 198.42 213.40 8.69 o -8 1 0 185.30 202.67 7.43 o -7 1 0 389.53 397.72 10.01 o -6 1 0 3.64 8.99 2.03 o -5 1 0 31.40 29.90 1.65 o -4 1 0 32.20 59.63 2.02 o -3 1 0 2449.81 2487.17 34.56 o -2 1 0 22831.48 23528.48 224.88 o -1 1 0 2375.55 2450.67 36.38 o 0 1 0 3230.47 3283.45 51.59 o 1 1 0 607.08 623.49 5.98 o 2 1 0 4352.25 4606.91 45.85 o 3 1 0 11.22 17.29 1.22 o 4 1 0 47.10 32.90 1.64 o 5 1 0 2387.12 2413.01 29.86 o 6 1 0 98.58 88.15 3.62 o 7 1 0 942.29 912.44 17.20 o 8 1 0 892.02 895.57 16.81 o 9 1 0 542.36 511.95 11.75 o 10 1 0 206.21 212.08 7.92 o 11 1 0 4.98 5.47 4.68 o 12 1 0 44.76 40.48 8.66 o -13 2 0 298.64 283.64 16.38 o -12 2 0 96.04 105.03 7.96 o -11 2 0 306.56 317.41 11.77 o -10 2 0 1.29 0.43 4.14 o -9 2 0 13.15 16.42 2.79 o -8 2 0 24.81 27.91 1.96 o -7 2 0 247.18 247.66 5.64 o -6 2 0 111.74 81.82 3.49 o -5 2 0 6229.45 6464.37 76.18 o -4 2 0 7740.25 8045.73 92.64 o -3 2 0 14348.04 14877.86 151.70 o -2 2 0 3027.14 3179.42 28.54 o -1 2 0 237.91 231.97 2.64 o 0 2 0 181.35 206.75 2.39 o 1 2 0 4751.68 4988.65 42.41 o 2 2 0 5187.99 5178.73 44.48 o 3 2 0 148.34 120.55 2.66 o 4 2 0 96.72 65.46 2.57 o 5 2 0 89.70 54.50 2.60 o 6 2 0 897.28 860.84 12.29 o 7 2 0 982.21 977.79 14.02 o 8 2 0 1400.70 1384.96 20.61 o 9 2 0 3.70 7.67 3.04 o 10 2 0 128.63 137.85 6.80 o 11 2 0 264.50 282.08 15.26 o 12 2 0 104.86 111.86 11.41 o -13 3 0 90.41 97.19 8.19 o -12 3 0 120.62 111.01 9.26 o -11 3 0 61.82 65.38 7.09 o -10 3 0 42.32 33.49 10.13 o -9 3 0 77.12 63.39 3.80 o -8 3 0 28.73 24.56 2.28 o -7 3 0 266.97 233.48 4.86 o -6 3 0 2317.16 2361.86 40.03 o -5 3 0 6884.22 7516.35 88.93 o -4 3 0 3420.14 3535.84 36.63 o -3 3 0 818.07 779.18 7.96 o -2 3 0 252.11 220.84 3.16 o -1 3 0 362.77 363.26 4.53 o 0 3 0 6919.69 7108.06 60.25 o 1 3 0 6.44 3.56 0.89 o 2 3 0 3223.14 3198.77 32.39 o 3 3 0 676.53 592.72 7.94 o 4 3 0 35.61 53.51 3.03 o 5 3 0 435.80 389.78 10.03 o 6 3 0 920.84 909.25 13.29 o 7 3 0 120.55 116.64 4.90 o 8 3 0 19.14 17.27 3.16 o 9 3 0 319.64 325.00 15.37 o 10 3 0 215.56 228.02 9.89 o 11 3 0 125.04 119.21 11.32 o -13 4 0 1.34 3.06 5.51 o -12 4 0 9.86 11.30 6.12 o -11 4 0 147.02 141.84 9.00 o -10 4 0 272.75 274.00 11.67 o -9 4 0 171.75 178.07 12.50 o -8 4 0 372.55 411.13 9.09 o -7 4 0 2112.67 2107.79 45.59 o -6 4 0 1962.10 1997.64 31.55 o -5 4 0 1796.38 1908.54 20.24 o -4 4 0 1238.47 1316.46 15.67 o -3 4 0 644.32 715.15 10.30 o -2 4 0 225.56 177.68 4.84 o -1 4 0 2880.50 2639.54 26.63 o 0 4 0 4027.90 3981.54 37.16 o 1 4 0 4881.31 4828.57 48.05 o 2 4 0 8.27 7.86 1.41 o 3 4 0 1271.12 1189.73 15.10 o 4 4 0 10.80 12.92 2.02 o 5 4 0 272.73 267.49 6.17 o 6 4 0 24.35 20.53 2.90 o 7 4 0 12.84 8.28 3.29 o 8 4 0 219.89 223.39 8.07 o 9 4 0 11.20 14.04 4.53 o 10 4 0 387.26 402.71 13.66 o 11 4 0 157.66 163.08 13.32 o -13 5 0 1.70 6.21 5.26 o -12 5 0 221.08 201.75 11.24 o -11 5 0 934.29 922.28 24.83 o -10 5 0 687.91 694.63 36.78 o -9 5 0 1802.02 1824.57 39.10 o -8 5 0 306.47 328.00 7.10 o -7 5 0 11.78 13.79 1.85 o -6 5 0 409.98 432.04 7.75 o -5 5 0 121.09 122.00 3.22 o -4 5 0 153.92 214.29 4.47 o -3 5 0 750.78 733.92 8.31 o -2 5 0 1162.68 1148.31 17.09 o -1 5 0 355.58 316.74 5.65 o 0 5 0 12.19 37.82 1.91 o 1 5 0 525.85 437.51 6.65 o 2 5 0 28.37 36.26 2.24 o 3 5 0 422.87 445.26 7.94 o 4 5 0 105.77 100.21 7.60 o 5 5 0 277.32 258.23 7.09 o 6 5 0 1671.21 1651.25 26.64 o 7 5 0 489.60 487.35 13.30 o 8 5 0 1140.42 1109.85 24.13 o 9 5 0 305.62 300.09 11.74 o 10 5 0 107.43 108.80 8.34 o -13 6 0 105.92 113.41 13.21 o -12 6 0 208.94 221.25 11.50 o -11 6 0 268.38 241.26 17.29 o -10 6 0 117.43 113.83 7.48 o -9 6 0 7.17 4.33 3.46 o -8 6 0 400.80 408.26 25.41 o -7 6 0 13.79 22.49 2.53 o -6 6 0 139.43 131.83 6.82 o -5 6 0 1203.94 1233.62 15.47 o -4 6 0 5406.94 5589.61 71.86 o -3 6 0 2239.57 2261.97 27.41 o -2 6 0 1158.08 1084.54 14.68 o -1 6 0 33.10 15.03 1.77 o 0 6 0 56.12 55.33 2.66 o 1 6 0 108.82 117.65 3.49 o 2 6 0 134.15 154.64 7.32 o 3 6 0 174.17 168.25 6.77 o 4 6 0 103.26 95.65 5.11 o 5 6 0 535.91 499.98 13.47 o 6 6 0 300.15 307.11 9.60 o 7 6 0 565.99 566.05 13.79 o 8 6 0 381.18 389.06 13.51 o 9 6 0 86.36 88.98 9.23 o -13 7 0 121.47 122.77 9.41 o -12 7 0 300.77 296.58 12.98 o -11 7 0 252.01 247.11 13.74 o -10 7 0 226.30 210.34 9.82 o -9 7 0 2.41 -0.46 3.30 o -8 7 0 1.87 -1.39 5.01 o -7 7 0 51.03 49.53 3.53 o -6 7 0 618.03 634.61 10.76 o -5 7 0 1694.97 1718.57 21.27 o -4 7 0 2090.26 2111.13 25.88 o -3 7 0 125.57 104.04 3.40 o -2 7 0 25.18 37.74 2.44 o -1 7 0 820.61 870.08 13.21 o 0 7 0 210.41 226.15 5.81 o 1 7 0 237.59 242.20 6.30 o 2 7 0 440.60 404.38 8.67 o 3 7 0 3159.58 3016.01 39.00 o 4 7 0 536.42 520.63 12.24 o 5 7 0 746.75 696.08 15.07 o 6 7 0 97.23 107.63 6.46 o 7 7 0 77.08 76.41 6.39 o 8 7 0 68.27 77.78 8.63 o -13 8 0 17.27 11.82 5.72 o -12 8 0 30.84 32.69 6.09 o -11 8 0 2.20 6.83 4.75 o -10 8 0 118.90 127.55 7.90 o -9 8 0 861.28 845.64 21.84 o -8 8 0 923.39 899.94 22.43 o -7 8 0 730.44 716.02 29.41 o -6 8 0 1029.86 1016.31 16.13 o -5 8 0 367.79 347.97 7.62 o -4 8 0 292.01 294.31 9.89 o -3 8 0 3.54 1.89 1.74 o -2 8 0 503.15 517.85 10.25 o -1 8 0 34.90 47.91 3.93 o 0 8 0 131.12 142.29 6.60 o 1 8 0 539.38 477.80 9.74 o 2 8 0 840.92 818.03 14.19 o 3 8 0 2034.15 1966.21 30.91 o 4 8 0 276.39 294.68 9.49 o 5 8 0 3.29 6.08 3.69 o 6 8 0 0.88 -1.90 8.31 o 7 8 0 3.04 -0.05 11.44 o -12 9 0 59.90 53.13 13.79 o -11 9 0 49.43 41.26 6.09 o -10 9 0 707.84 684.82 22.89 o -9 9 0 827.77 795.46 25.45 o -8 9 0 904.46 902.70 23.38 o -7 9 0 5.09 7.21 3.84 o -6 9 0 219.97 197.52 6.72 o -5 9 0 35.27 31.72 3.39 o -4 9 0 122.13 127.39 14.53 o -3 9 0 151.84 152.50 6.49 o -2 9 0 97.57 97.41 5.46 o -1 9 0 1223.13 1190.45 23.09 o 0 9 0 1596.98 1522.58 28.40 o 1 9 0 1233.85 1170.08 24.04 o 2 9 0 673.56 674.83 14.43 o 3 9 0 111.62 125.17 7.64 o 4 9 0 248.62 235.26 24.99 o 5 9 0 144.45 134.80 19.68 o 6 9 0 96.24 122.46 28.80 o -11 10 0 383.11 376.13 14.66 o -10 10 0 377.23 370.71 14.46 o -9 10 0 208.91 218.84 11.95 o -8 10 0 130.11 109.92 11.11 o -7 10 0 22.98 22.22 3.42 o -6 10 0 12.16 13.77 3.13 o -5 10 0 41.88 47.45 5.33 o -4 10 0 151.41 172.13 7.06 o -3 10 0 1803.33 1797.62 43.25 o -2 10 0 1472.44 1433.11 23.73 o -1 10 0 919.94 896.10 19.59 o 0 10 0 374.97 369.42 11.52 o 1 10 0 2.55 2.67 3.86 o 2 10 0 77.21 94.42 10.51 o 3 10 0 0.74 7.48 5.68 o 4 10 0 15.06 27.18 6.90 o 5 10 0 373.29 366.73 16.83 o -10 11 0 18.41 7.34 6.65 o -9 11 0 111.03 121.12 22.94 o -8 11 0 0.14 1.84 4.70 o -7 11 0 59.67 51.69 4.57 o -6 11 0 159.46 161.54 6.94 o -5 11 0 362.86 357.67 15.35 o -4 11 0 355.27 368.72 11.11 o -3 11 0 814.45 775.64 15.72 o -2 11 0 911.40 875.16 17.36 o -1 11 0 233.90 236.38 8.58 o 0 11 0 9.34 1.37 4.30 o 1 11 0 78.51 77.11 9.19 o 2 11 0 491.37 497.12 18.34 o 3 11 0 233.37 251.33 13.78 o -9 12 0 13.96 12.95 9.90 o -8 12 0 189.62 197.34 11.79 o -7 12 0 350.79 345.58 10.78 o -6 12 0 434.79 438.20 12.40 o -5 12 0 432.30 438.09 12.55 o -4 12 0 404.10 395.70 12.20 o -3 12 0 184.87 196.41 17.58 o -2 12 0 182.27 194.67 8.17 o -1 12 0 11.40 6.56 4.11 o 0 12 0 89.44 92.33 7.62 o 1 12 0 210.11 232.57 11.11 o -6 13 0 316.75 323.48 11.20 o -5 13 0 72.92 76.66 6.49 o -4 13 0 50.53 36.62 5.58 o -3 13 0 55.76 42.28 6.01 o 1 -13 1 1.49 -1.70 6.03 o 2 -13 1 16.86 18.53 5.22 o 3 -13 1 13.55 9.03 4.08 o 4 -13 1 97.65 105.90 6.93 o 5 -13 1 361.52 404.29 13.14 o 6 -13 1 202.78 201.47 8.44 o 7 -13 1 400.69 400.21 12.17 o -2 -12 1 8.41 5.23 6.18 o -1 -12 1 101.19 70.67 10.43 o 0 -12 1 44.09 39.91 6.90 o 1 -12 1 142.48 134.98 11.11 o 2 -12 1 464.54 469.93 13.61 o 3 -12 1 804.71 835.74 16.76 o 4 -12 1 276.36 296.26 8.90 o 5 -12 1 465.52 483.26 12.83 o 6 -12 1 398.14 397.54 13.22 o 7 -12 1 116.66 119.19 14.41 o 8 -12 1 60.26 59.13 7.15 o 9 -12 1 0.13 -3.20 4.54 o -4 -11 1 14.36 9.85 6.49 o -3 -11 1 118.41 105.15 9.52 o -2 -11 1 22.52 17.95 6.15 o -1 -11 1 4.94 2.81 4.89 o 0 -11 1 81.54 77.79 10.91 o 1 -11 1 1023.19 1013.27 24.84 o 2 -11 1 71.20 81.38 5.88 o 3 -11 1 352.44 341.94 9.22 o 4 -11 1 598.61 611.33 12.70 o 5 -11 1 322.15 328.26 10.92 o 6 -11 1 207.97 213.68 7.51 o 7 -11 1 272.33 262.10 8.20 o 8 -11 1 260.98 223.90 14.92 o 9 -11 1 293.57 305.32 12.49 o 10 -11 1 80.77 84.43 7.59 o 11 -11 1 199.92 181.62 10.02 o -5 -10 1 86.33 84.67 24.65 o -4 -10 1 206.64 201.46 12.00 o -3 -10 1 53.50 61.88 12.27 o -2 -10 1 479.76 467.70 16.51 o -1 -10 1 957.31 950.94 23.73 o 0 -10 1 375.14 428.69 12.40 o 1 -10 1 790.89 814.32 17.90 o 2 -10 1 1277.15 1267.49 24.11 o 3 -10 1 2.54 8.08 3.10 o 4 -10 1 30.15 28.05 3.12 o 5 -10 1 11.26 10.07 2.81 o 6 -10 1 48.62 43.10 3.56 o 7 -10 1 5.42 7.38 2.64 o 8 -10 1 209.60 228.87 11.38 o 9 -10 1 340.21 338.14 12.54 o 10 -10 1 356.70 323.43 12.24 o 11 -10 1 158.32 134.56 8.38 o 12 -10 1 8.90 0.66 4.43 o -7 -9 1 64.44 38.69 8.05 o -6 -9 1 57.11 51.49 7.90 o -5 -9 1 85.27 71.40 8.26 o -4 -9 1 1715.20 1631.52 38.34 o -3 -9 1 773.68 769.67 29.53 o -2 -9 1 354.36 362.47 9.56 o -1 -9 1 8.16 7.83 3.61 o 0 -9 1 130.55 127.98 7.22 o 1 -9 1 1.33 2.45 2.75 o 2 -9 1 332.19 322.70 12.70 o 3 -9 1 10.42 18.73 2.95 o 4 -9 1 347.92 339.02 7.73 o 5 -9 1 123.47 112.55 4.84 o 6 -9 1 27.70 29.00 2.85 o 7 -9 1 320.20 321.16 11.18 o 8 -9 1 1065.98 983.61 23.52 o 9 -9 1 697.91 690.49 18.43 o 10 -9 1 463.86 443.39 14.03 o 11 -9 1 13.30 12.11 4.44 o 12 -9 1 66.67 66.52 6.73 o -8 -8 1 6.22 4.94 7.74 o -7 -8 1 17.64 19.14 9.61 o -6 -8 1 351.50 345.78 14.78 o -5 -8 1 184.23 197.15 9.77 o -4 -8 1 700.26 714.17 14.90 o -3 -8 1 934.91 987.49 16.12 o -2 -8 1 117.94 133.25 5.00 o -1 -8 1 469.32 448.84 10.25 o 0 -8 1 337.67 306.68 7.81 o 1 -8 1 11.26 12.86 2.15 o 2 -8 1 12.93 13.87 1.99 o 3 -8 1 591.53 562.36 13.73 o 4 -8 1 1041.94 1038.44 15.95 o 5 -8 1 442.67 403.94 7.81 o 6 -8 1 171.16 161.59 4.47 o 7 -8 1 44.68 62.10 3.66 o 8 -8 1 630.67 586.46 15.46 o 9 -8 1 35.74 35.23 4.39 o 10 -8 1 51.22 47.69 5.26 o 11 -8 1 293.60 265.90 10.90 o 12 -8 1 192.14 165.61 22.22 o 13 -8 1 300.02 297.92 25.88 o -9 -7 1 157.84 167.07 25.05 o -8 -7 1 138.85 152.09 11.08 o -7 -7 1 447.20 431.32 14.09 o -6 -7 1 377.24 401.77 11.12 o -5 -7 1 111.00 128.56 6.25 o -4 -7 1 2.89 4.14 2.92 o -3 -7 1 896.39 852.42 14.02 o -2 -7 1 245.18 268.79 5.89 o -1 -7 1 33.96 33.86 2.41 o 0 -7 1 1.93 0.22 1.69 o 1 -7 1 192.80 175.62 4.36 o 2 -7 1 1746.13 1743.31 24.61 o 3 -7 1 418.75 374.70 7.30 o 4 -7 1 1870.10 1866.99 22.52 o 5 -7 1 438.97 425.50 7.51 o 6 -7 1 213.84 216.53 5.93 o 7 -7 1 47.33 59.19 3.18 o 8 -7 1 75.07 66.49 3.55 o 9 -7 1 339.14 334.36 10.99 o 10 -7 1 866.48 783.48 20.08 o 11 -7 1 430.87 426.52 19.78 o 12 -7 1 325.22 305.75 12.91 o 13 -7 1 330.53 359.09 18.65 o -10 -6 1 58.87 59.41 10.28 o -9 -6 1 212.65 209.18 12.40 o -8 -6 1 696.73 744.34 16.60 o -7 -6 1 78.51 82.33 5.76 o -6 -6 1 559.86 533.99 12.49 o -5 -6 1 768.58 762.54 23.29 o -4 -6 1 452.72 478.87 9.65 o -3 -6 1 15.92 23.46 2.11 o -2 -6 1 883.07 853.53 11.03 o -1 -6 1 2247.77 2328.66 26.70 o 0 -6 1 589.08 579.96 8.57 o 1 -6 1 447.71 411.65 6.54 o 2 -6 1 862.75 784.78 11.00 o 3 -6 1 25.16 11.21 1.51 o 4 -6 1 34.24 30.17 1.60 o 5 -6 1 448.91 451.64 9.57 o 6 -6 1 204.77 216.80 7.49 o 7 -6 1 23.14 27.94 3.24 o 8 -6 1 45.54 38.25 2.53 o 9 -6 1 442.21 456.34 13.25 o 10 -6 1 2545.07 2472.34 50.82 o 11 -6 1 1029.91 972.41 24.92 o 12 -6 1 516.85 528.19 17.43 o 13 -6 1 2.31 4.79 5.31 o -10 -5 1 290.81 288.50 14.39 o -9 -5 1 84.27 88.00 7.12 o -8 -5 1 425.39 421.37 16.01 o -7 -5 1 65.00 67.82 4.96 o -6 -5 1 154.13 166.84 6.47 o -5 -5 1 5.25 9.87 2.38 o -4 -5 1 3.67 2.71 1.86 o -3 -5 1 1408.17 1434.33 17.82 o -2 -5 1 65.67 46.51 2.16 o -1 -5 1 7779.45 8019.50 78.30 o 0 -5 1 382.49 343.10 6.38 o 1 -5 1 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